format-version: 1.2
data-version: releases/2026-06-10
subsetdef: 1:STAR ""
subsetdef: 2:STAR ""
subsetdef: 3:STAR ""
subsetdef: attribute_slim ""
subsetdef: common_anatomy ""
subsetdef: EnvO-Lite-GSC ""
subsetdef: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension ""
subsetdef: http://purl.obolibrary.org/obo/valid_for_go_gp2term ""
subsetdef: http://purl.obolibrary.org/obo/valid_for_go_ontology ""
subsetdef: http://purl.obolibrary.org/obo/valid_for_gocam ""
subsetdef: human_subset ""
subsetdef: mouse_subset ""
subsetdef: relational_slim ""
subsetdef: ro-eco ""
subsetdef: RO:0002259 ""
subsetdef: scalar_slim ""
subsetdef: upper_level ""
idspace: chemrof https://w3id.org/chemrof/ 
idspace: dce http://purl.org/dc/elements/1.1/ 
idspace: dcterms http://purl.org/dc/terms/ 
idspace: foaf http://xmlns.com/foaf/0.1/ 
idspace: oboInOwl http://www.geneontology.org/formats/oboInOwl# 
idspace: skos http://www.w3.org/2004/02/skos/core# 
idspace: swrl http://www.w3.org/2003/11/swrl# 
idspace: swrla http://swrl.stanford.edu/ontologies/3.3/swrla.owl# 
idspace: swrlb http://www.w3.org/2003/11/swrlb# 
ontology: cdno
property_value: dce:description "The CDNO provides structured terminologies to describe nutritional attributes of material entities that contribute to human diet. These terms are intended primarily to be associated with datasets that quantify concentration of chemical nutritional components derived from samples taken from any stage in the production of food raw materials (including from crops, livestock, fisheries) and through processing and supply chains. Additional knowledge associated with these dietary sources may be represented by terms that describe functional, physical and other attributes. Whilst recognising that dietary nutrients within food substrates may be present as complex and dynamic physical and chemical structures or mixtures, CDNO focuses on components typically quantified in an analytical chemistry laboratory. The primary CDNO class ‘dietary nutritional component’ contains hierarchical sets of terms organised to reflect commonly used classifications of chemical food composition. This class does not represent an exhaustive classification of chemical components, but focuses on structuring terms according to widely accepted categories. This class is independent of, but may be used in conjunction with, classes that describe ‘analytical methods’ for quantification, ‘physical properties’ or ‘dietary function’. Quantification data may be used and reported in research literature, to inform food composition tables and labelling, or for supply chain quality assurance and control. More specifically, terms within the ‘nutritional component concentration’ class may be used to represent quantification of components described in the ‘dietary nutritional component’ class. Concentration data are intended to be described in conjunction with post-composed metadata concepts, such as represented by the Food Ontology (FoodOn) ‘Food product by organism’, which derives from some food or anatomical entity and a NCBI organismal classification ontology (NCBITaxon) entity. The common vocabulary and relationships defined within CDNO should facilitate description, communication and exchange of material entity-derived nutritional composition datasets typically generated by analytical laboratories. The organisation of the vocabulary is structured to reflect common categories variously used by those involved in crop, livestock or other organismal production, associated R&D and breeding, as well as the food processing and supply sector, and nutritionists, inlcuding compilers and users of food composition databases. The CDNO therefore supports characterisation of genetic diversity and management of biodiversity collections, as well as sharing of knowledge relating to dietary composition between a wider set of researchers, breeders, farmers, processors and other stakeholders. Further development of the functional class should also assist in understanding how interactions between organismal genetic and environmental variation contribute to human diet and health in the farm to fork continuum." xsd:string
property_value: dce:title "Compositional Dietary Nutrition Ontology" xsd:string
property_value: dcterms:license https://creativecommons.org/licenses/by/3.0/

[Term]
id: BFO:0000023
name: role
def: "A realizable entity  the manifestation of which brings about some result or end that is not essential to a continuant  in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant  in some kinds of natural, social or institutional contexts." []

[Term]
id: BFO:0000040
name: material entity
def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." []
property_value: IAO:0000116 "Elucidation: An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." xsd:string

[Term]
id: CDNO:0000001
name: dietary chemical component
def: "A material entity that is ingested and contributes to survival, growth and development" []
is_a: BFO:0000040 ! material entity

[Term]
id: CDNO:0000002
name: dry plant matter
def: "Material which remains after the removal of water from plant matter." []
synonym: "dry matter" EXACT []
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CDNO:0000003
name: available carbohydrate
def: "Carbohydrates that are absorbed in the small intestine and provide carbohydrate for metabolism in monogastric animals." [https://openlibrary-repo.ecampusontario.ca/jspui/handle/123456789/830, https://www.nature.com/articles/1602937]
synonym: "digestible carbohydrate" EXACT []
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CDNO:0000004
name: free sugar
def: "Available carbohydrate in monosaccharide and disaccharide form" [https://doi.org/10.3390/nu8090582]
is_a: CDNO:0000003 ! available carbohydrate

[Term]
id: CDNO:0000005
name: dietary fibre
def: "A carbohydrate or associated lignin that resists hydrolytic digestion in the small intestine of humans and other monogastric species, with fermentative digestion in the large intestine" [https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3614039/]
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CDNO:0000006
name: soluble dietary fibre
def: "Dietary fibre which dissolves in water and is partially or completely fermented in the colon of monogastric animals by gut bacteria." [http://dx.doi.org/10.20431/2454-6224.0310004, https://doi.org/10.4141/A05-049]
synonym: "water soluble dietary fibre" EXACT []
is_a: CDNO:0000005 ! dietary fibre
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CDNO:0000007
name: resistant starch
def: "A portion of starch that cannot be digested by amylases in the small intestine" [https://academic.oup.com/advances/article/4/6/587/4595564, https://pubmed.ncbi.nlm.nih.gov/2998174/]
is_a: CDNO:0000006 ! soluble dietary fibre

[Term]
id: CDNO:0000008
name: insoluble dietary fibre
def: "Dietary fibre which does not dissolve in water and is inert to digestive enzymes in the upper gastrointestinal tract of monogastric animals, with variable fermentability in the large bowel." [https://en.wikipedia.org/wiki/Dietary_fiber#cite_note-Oregon-3]
synonym: "water insoluble dietary fibre" EXACT []
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000009
name: seed storage protein
def: "A protein that accumulates in developing seeds or grains." [https://doi.org/10.1016/B978-0-12-374984-0.01378-4]
is_a: CHEBI:36080 ! protein

[Term]
id: CDNO:0000011
name: macro element
def: "A mineral nutrient that represents a major proportion of the minerals required in the diet" []
synonym: "macromineral" EXACT []
is_a: CHEBI:167164 ! mineral nutrient

[Term]
id: CDNO:0000012
name: trace element
def: "Mineral nutrient that is present in a very low concentration within the diet" []
synonym: "micromineral" EXACT []
is_a: CHEBI:167164 ! mineral nutrient

[Term]
id: CDNO:0000013
name: plant secondary metabolite
def: "A plant metabolite that is not essential for growth or division of plant cells." []
synonym: "secondary metabolite" EXACT []
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CDNO:0000014
name: vitamin (molecular entity)
def: "An organic molecule that has a vitamin(role)" []
comment: This term can be assigned to CHEBI or any other ontology that claims it
is_a: CDNO:0000001 ! dietary chemical component
relationship: RO:0000087 CHEBI:33229 ! has role vitamin (role)

[Term]
id: CDNO:0000015
name: dietary calcium
def: "Calcium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1080/07315724.2000.10718083]
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000016
name: dietary chlorine
def: "Chlorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1161/01.HYP.17.1_Suppl.I158]
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000017
name: dietary magnesium
def: "Magnesium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/jn/133.9.2879]
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000018
name: dietary phosphorus
def: "Phosphorus ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1681/ASN.2008101106]
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000019
name: dietary potassium
def: "Potassium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" []
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000020
name: dietary sodium
def: "Sodium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" []
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000021
name: dietary sulfur
def: "Sulfur ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1186/1743-7075-4-24\,%20https\://doi.org/10.1016/j.nut.2010.01.014]
is_a: CDNO:0000011 ! macro element

[Term]
id: CDNO:0000022
name: dietary chromium
def: "Chromium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1016/0048-9697(89)90196-4\,%20https\://doi.org/10.1007/BF02784595]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000023
name: dietary copper
def: "Copper ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/ajcn/49.5.870]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000024
name: dietary fluorine
def: "Fluorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1093/ajcn/12.6.455]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000025
name: dietary iodine
def: "Iodine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1079/PHN2003554]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000026
name: dietary iron
def: "Iron ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" []
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000027
name: dietary manganese
def: "Manganese ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1096/fj.201902396R]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000028
name: dietary molybdenum
def: "Molybdenum ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.1016/j.jnutbio.2003.10.003]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000029
name: dietary selenium
def: "Selenium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [https://doi.org/10.3390/nu7031494]
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000030
name: dietary zinc
def: "Zinc ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" []
is_a: CDNO:0000012 ! trace element

[Term]
id: CDNO:0000031
name: gum
def: "A complex carbohydrate with various rheological properties that result in viscoelastic behavior" [https://doi.org/10.4013/4964]
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CDNO:0000032
name: high molecular weight dietary fibre
def: "Fractions of dietary fibre calculated as the sum of water insoluble dietary fibre (IDF)(e.g. cellulose) and soluble dietary fibre that precipitates in the presence of 78% aqueous ethanol (SDFP)." [https://doi.org/10.1093/jaoacint/qsad051]
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000033
name: fermentable dietary fibre
def: "Dietary fibre of degree of polymerization (DP) > 2 resistant to digestion and absorption in the human small intestine but that is partially or completely fermented by the large bowel microbiota." []
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000034
name: non-fermentable dietary fibre
def: "Dietary fibre that resists degradation by the bacteria in the colon, resulting in limited action by the large bowel microbiota." []
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000035
name: viscous dietary fibre
def: "Soluble dietary fibre that dissolves in water to form semifluid solutions or a gel-like matrix, and exhibits high shear strength in aqueous solutions." []
is_a: CDNO:0000006 ! soluble dietary fibre

[Term]
id: CDNO:0000036
name: added dietary fibre
def: "Dietary fibre which has been isolated or synthesized and is added to the diet of humans or other monogastric species that has beneficial physiological effects." [https://doi.org/10.17226/10161]
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000037
name: prebiotic dietary fibre
def: "Dietary fibre that is selectively utilized by host microorganisms conferring a health benefit." [https://doi.org/10.1038/nrgastro.2017.75]
is_a: CDNO:0000005 ! dietary fibre

[Term]
id: CDNO:0000038
name: soluble dietary fibre precipitate (SDFP)
def: "Water soluble dietary fibre which precipitates in 78% aqueous ethanol." [https://doi.org/10.1093/jaoacint/qsad051]
is_a: CDNO:0000006 ! soluble dietary fibre

[Term]
id: CDNO:0000039
name: soluble dietary fibre soluble (SDFS)
def: "Water soluble dietary fibre which remains soluble in 78% aqueous ethanol." [https://doi.org/10.1093/jaoacint/qsad051]
is_a: CDNO:0000006 ! soluble dietary fibre

[Term]
id: CDNO:0000040
name: low molecular weight dietary fibre
def: "Dietary fibre oligomers of degree of polymerization (DP) > 2 which remain soluble in 78% aqueous ethanol and are not digested by enzymes of the human digestive tract." [https://doi.org/10.1093/jaoacint/qsad051]
is_a: CDNO:0000006 ! soluble dietary fibre

[Term]
id: CDNO:0000041
name: non-starch polysaccharide
def: "A polysaccharide fraction of dietary fibre that excludes lignin and all starch." [https://doi.org/10.17226/10161]
synonym: "NSP, polysaccharide, non-starch" EXACT []
is_a: CDNO:0000005 ! dietary fibre
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CDNO:0000042
name: cellulosic polysaccharide
def: "A non-starch polysaccharide composed of cellulose or its derivatives." [https://www.merriam-webster.com/dictionary/cellulosic]
synonym: "polysaccharide, cellulosic, non-starch cellulosic polysaccharide" EXACT []
is_a: CDNO:0000008 ! insoluble dietary fibre
is_a: CDNO:0000032 ! high molecular weight dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CDNO:0000041 ! non-starch polysaccharide

[Term]
id: CDNO:0000043
name: non-starch non-cellulosic polysaccharide
def: "A non-starch polysaccharide, other than cellulose, composed of chains of various types of monosaccharide units, that may be substituted with side chains and by various functional groups." [https://doi.org/10.3389/fpls.2018.01537]
synonym: "non-cellulosic polysaccharide, polysaccharides, non-cellulosic" EXACT []
is_a: CDNO:0000041 ! non-starch polysaccharide

[Term]
id: CDNO:0000044
name: pullulan
def: "A linear α-glucan composed of repeating α-1,4-linked maltotriose or maltotetraose subunits, connected by α-1,6-glycosidic bonds." [https://doi.org/10.1016/B978-0-12-820104-6.00032-2]
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide
is_a: CHEBI:37163 ! glucan

[Term]
id: CDNO:0000045
name: modified cellulose
def: "A cellulosic polysaccharide to which substituent groups have been added." [https://doi.org/10.3390/polym14153206]
is_a: CDNO:0000042 ! cellulosic polysaccharide

[Term]
id: CDNO:0000046
name: chitin-glucan
def: "A non-starch polysaccharide composed of chitin (β-1,4-poly-N-acetyl-D-glucosamine) and β-1,3-D-glucan, obtained from Aspergillus niger mycelial cell walls." [https://doi.org/10.3390/nu13093249]
synonym: "Chitin-glucan complex, CGC, CG" EXACT []
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide

[Term]
id: CDNO:0000047
name: nondigestible oligosaccharide
def: "A dietary fiber consisting of 3-9 monomeric units not digested by enzymes of the human digestive tract and soluble in water." [https://www.eurofir.org/our-resources/eurofir-thesauri/]
synonym: "Oligosaccharide, nondigestible, Resistant Oligosaccharide" EXACT []
is_a: CDNO:0000005 ! dietary fibre
is_a: CHEBI:50699 ! oligosaccharide

[Term]
id: CDNO:0000048
name: graminan
def: "A fructan consisting primarily of β-(2,6)-linked fructose residues with β-(1,2)-branches" [https://doi.org/10.1016/b978-0-240-52118-3.00009-0]
is_a: CDNO:0000006 ! soluble dietary fibre
is_a: CDNO:0000033 ! fermentable dietary fibre
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide
is_a: CHEBI:28796 ! fructan

[Term]
id: CDNO:0000049
name: pectic polysaccharide
def: "A polysaccharide primarily composed of a backbone containing α−1,4-D-galacturonic acid residues" [https://doi.org/10.1016/b978-044451967-2/00005-2\,%20https\://doi.org/10.1007/978-3-030-12919-4_12]
is_a: CDNO:0000033 ! fermentable dietary fibre
is_a: CDNO:0000035 ! viscous dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide

[Term]
id: CDNO:0000050
name: polysaccharide-based hydrocolloid
def: "A highly water-soluble or water-dispersible polysaccharide that readily dissolves or disperses to form highly hydrated entities of colloidal (nanoscale) dimensions" [https://doi.org/10.1016/j.foodhyd.2017.01.025\,%20https\://doi.org/10.1016/j.ijbiomac.2023.127152\,%20https\://doi.org/10.1016/b978-012373739-7.50011-3]
synonym: "hydrocolloid" EXACT []
is_a: CDNO:0000032 ! high molecular weight dietary fibre
is_a: CDNO:0000033 ! fermentable dietary fibre
is_a: CDNO:0000035 ! viscous dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CDNO:0000038 ! soluble dietary fibre precipitate (SDFP)
is_a: CDNO:0000041 ! non-starch polysaccharide

[Term]
id: CDNO:0000051
name: resistant glucan
is_a: CDNO:0000006 ! soluble dietary fibre
is_a: CDNO:0000033 ! fermentable dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CHEBI:37163 ! glucan

[Term]
id: CDNO:0000052
name: arabinoxylan-oligosaccharide
def: "A nondigestible oligosaccharide composed of a backbone of β-(1→4)-linked d-xylopyranosyl residues partially substituted with arabinofuranosyl side chains." [https://doi.org/10.1016/j.carbpol.2024.122933, https://www.sciencedirect.com/science/article/pii/S0008621500000951\,%20https\://doi.org/10.1111/j.1751-7915.2008.00064.x]
synonym: "arabinoxylo-oligosaccharide" EXACT []
is_a: CDNO:0000033 ! fermentable dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CDNO:0000037 ! prebiotic dietary fibre
is_a: CDNO:0000039 ! soluble dietary fibre soluble (SDFS)
is_a: CDNO:0000047 ! nondigestible oligosaccharide

[Term]
id: CDNO:0100001
name: amylopectin derived from starch
def: "Amylopectin which is derived from starch." []
is_a: CHEBI:28057 ! amylopectin
intersection_of: CHEBI:28057 ! amylopectin
intersection_of: RO:0001000 CHEBI:28017 ! derives from starch
relationship: RO:0001000 CHEBI:28017 ! derives from starch

[Term]
id: CDNO:0100002
name: amylose derived from starch
def: "Amylose which is derived from starch." []
is_a: CHEBI:28102 ! amylose
intersection_of: CHEBI:28102 ! amylose
intersection_of: RO:0001000 CHEBI:28017 ! derives from starch
relationship: RO:0001000 CHEBI:28017 ! derives from starch

[Term]
id: CDNO:0100003
name: galacturonan derived from pectin
def: "Galacturonan which is derived from pectin." []
is_a: CHEBI:24174 ! galacturonan
intersection_of: CHEBI:24174 ! galacturonan
intersection_of: RO:0001000 CHEBI:17309 ! derives from pectin
relationship: RO:0001000 CHEBI:17309 ! derives from pectin

[Term]
id: CDNO:0100004
name: rhamnogalacturonan derived from pectin
def: "Rhamnogalacturonan which is derived from pectin." []
is_a: CDNO:0100003 ! galacturonan derived from pectin
is_a: CHEBI:26543 ! rhamnogalacturonan
intersection_of: CHEBI:26543 ! rhamnogalacturonan
intersection_of: RO:0001000 CHEBI:17309 ! derives from pectin

[Term]
id: CDNO:0100005
name: mannan derived from hemicellulose
def: "Mannan which is derived from hemicellulose." []
comment: Term has been declared redundant by the The Fiber Ontology Working Group
is_obsolete: true

[Term]
id: CDNO:0100006
name: xylan derived from hemicellulose
def: "Xylan which is derived from hemicellulose." []
comment: Term has been declared redundant by the The Fiber Ontology Working Group
is_obsolete: true

[Term]
id: CDNO:0100007
name: xyloglucan derived from hemicellulose
def: "Xyloglucan which is derived from hemicellulose." []
comment: Term has been declared redundant by the The Fiber Ontology Working Group
is_obsolete: true

[Term]
id: CDNO:0100008
name: glucomannan derived from hemicellulose
def: "Glucomannan which is derived from hemicellulose." []
comment: Term has been declared redundant by the The Fiber Ontology Working Group
is_obsolete: true

[Term]
id: CDNO:0100009
name: arabinoxylan derived from hemicellulose
def: "Arabinoxylan which is derived from hemicellulose." []
comment: Term has been declared redundant by the The Fiber Ontology Working Group
is_obsolete: true

[Term]
id: CDNO:0100010
name: fructan derived from hemicellulose
def: "Fructan which is derived from hemicellulose." []
is_a: CHEBI:28796 ! fructan
intersection_of: CHEBI:28796 ! fructan
intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose
relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose

[Term]
id: CDNO:0100011
name: arabinan derived from hemicellulose
def: "Arabinan which is derived from hemicellulose." []
is_a: CHEBI:22590 ! arabinan
intersection_of: CHEBI:22590 ! arabinan
intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose
relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose

[Term]
id: CDNO:0100012
name: galactomannan derived from hemicellulose
def: "Galactomannan which is derived from hemicellulose." []
is_a: CHEBI:27680 ! galactomannan
intersection_of: CHEBI:27680 ! galactomannan
intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose
relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose

[Term]
id: CDNO:0100013
name: galactan derived from hemicellulose
def: "Galactan which is derived from hemicellulose." []
is_a: CHEBI:37165 ! galactan
intersection_of: CHEBI:37165 ! galactan
intersection_of: RO:0001000 CHEBI:61266 ! derives from hemicellulose
relationship: RO:0001000 CHEBI:61266 ! derives from hemicellulose

[Term]
id: CDNO:0100014
name: glucose derived from amylopectin derived from starch
def: "Glucose which is derived from amylopectin derived from starch." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100001 ! derives from amylopectin derived from starch
relationship: RO:0001000 CDNO:0100001 ! derives from amylopectin derived from starch

[Term]
id: CDNO:0100015
name: glucose derived from amylose derived from starch
def: "Glucose which is derived from amylose derived from starch." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100002 ! derives from amylose derived from starch
relationship: RO:0001000 CDNO:0100002 ! derives from amylose derived from starch

[Term]
id: CDNO:0100016
name: glucose derived from sucrose
def: "Glucose which is derived from sucrose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose
relationship: RO:0001000 CHEBI:17992 ! derives from sucrose

[Term]
id: CDNO:0100017
name: fructose derived from sucrose
def: "Fructose which is derived from sucrose." []
is_a: CHEBI:28757 ! fructose
intersection_of: CHEBI:28757 ! fructose
intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose
relationship: RO:0001000 CHEBI:17992 ! derives from sucrose

[Term]
id: CDNO:0100018
name: glucose derived from maltose
def: "Glucose which is derived from maltose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CHEBI:17306 ! derives from maltose
relationship: RO:0001000 CHEBI:17306 ! derives from maltose

[Term]
id: CDNO:0100019
name: galacturonic acid derived from galacturonan derived from pectin
def: "Galacturonic acid which is derived from galacturonan derived from pectin." []
is_a: CHEBI:33830 ! galacturonic acid
intersection_of: CHEBI:33830 ! galacturonic acid
intersection_of: RO:0001000 CDNO:0100003 ! derives from galacturonan derived from pectin
relationship: RO:0001000 CDNO:0100003 ! derives from galacturonan derived from pectin

[Term]
id: CDNO:0100020
name: rhamnose derived from rhamnogalacturonan derived from pectin
def: "Rhamnose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:26546 ! rhamnose
intersection_of: CHEBI:26546 ! rhamnose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100021
name: D-apiose derived from rhamnogalacturonan derived from pectin
def: "D-apiose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:16689 ! D-apiose
intersection_of: CHEBI:16689 ! D-apiose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100022
name: galacturonic acid derived from rhamnogalacturonan derived from pectin
def: "Galacturonic acid which is derived from rhamnogalacturonan derived from pectin." []
is_a: CDNO:0100019 ! galacturonic acid derived from galacturonan derived from pectin
intersection_of: CHEBI:33830 ! galacturonic acid
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100023
name: fucose derived from rhamnogalacturonan derived from pectin
def: "Fucose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:33984 ! fucose
intersection_of: CHEBI:33984 ! fucose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100024
name: xylose derived from rhamnogalacturonan derived from pectin
def: "Xylose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:18222 ! xylose
intersection_of: CHEBI:18222 ! xylose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100025
name: arabinose derived from rhamnogalacturonan derived from pectin
def: "Arabinose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:22599 ! arabinose
intersection_of: CHEBI:22599 ! arabinose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100026
name: galactose derived from rhamnogalacturonan derived from pectin
def: "Galactose which is derived from rhamnogalacturonan derived from pectin." []
is_a: CHEBI:28260 ! galactose
intersection_of: CHEBI:28260 ! galactose
intersection_of: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin
relationship: RO:0001000 CDNO:0100004 ! derives from rhamnogalacturonan derived from pectin

[Term]
id: CDNO:0100027
name: raffinose derived from raffinose family oligosaccharide
def: "Raffinose which is derived from raffinose family oligosaccharide." []
is_a: CHEBI:16634 ! raffinose
intersection_of: CHEBI:16634 ! raffinose
intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide
relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide

[Term]
id: CDNO:0100028
name: galactose derived from raffinose derived from raffinose family oligosaccharide
def: "Galactose which is derived from raffinose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28260 ! galactose
intersection_of: CHEBI:28260 ! galactose
intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100029
name: glucose derived from raffinose derived from raffinose family oligosaccharide
def: "Glucose which is derived from raffinose derived from raffinose family oligosaccharide." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100030
name: fructose derived from raffinose derived from raffinose family oligosaccharide
def: "Fructose which is derived from raffinose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28757 ! fructose
intersection_of: CHEBI:28757 ! fructose
intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100031
name: stachyose derived from raffinose family oligosaccharide
def: "Stachyose which is derived from raffinose family oligosaccharide." []
is_a: CHEBI:17164 ! stachyose
intersection_of: CHEBI:17164 ! stachyose
intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide
relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide

[Term]
id: CDNO:0100032
name: galactose derived from stachyose derived from raffinose family oligosaccharide
def: "Galactose which is derived from stachyose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28260 ! galactose
intersection_of: CHEBI:28260 ! galactose
intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100033
name: glucose derived from stachyose derived from raffinose family oligosaccharidee
def: "Glucose which is derived from stachyose derived from raffinose family oligosaccharide." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100034
name: fructose derived from stachyose derived from raffinose family oligosaccharide
def: "Fructose which is derived from stachyose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28757 ! fructose
intersection_of: CHEBI:28757 ! fructose
intersection_of: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100031 ! derives from stachyose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100035
name: verbascose derived from raffinose family oligosaccharide
def: "Verbascose which is derived from raffinose family oligosaccharide." []
is_a: CHEBI:28586 ! verbascose
intersection_of: CHEBI:28586 ! verbascose
intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide
relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide

[Term]
id: CDNO:0100036
name: galactose derived from verbascose derived from raffinose family oligosaccharide
def: "Galactose which is derived from verbascose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28260 ! galactose
intersection_of: CHEBI:28260 ! galactose
intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100037
name: glucose derived from verbascose derived from raffinose family oligosaccharide
def: "Glucose which is derived from verbascose derived from raffinose family oligosaccharide." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100038
name: fructose derived from verbascose derived from raffinose family oligosaccharide
def: "Fructose which is derived from verbascose derived from raffinose family oligosaccharide." []
is_a: CHEBI:28757 ! fructose
intersection_of: CHEBI:28757 ! fructose
intersection_of: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide
relationship: RO:0001000 CDNO:0100035 ! derives from verbascose derived from raffinose family oligosaccharide

[Term]
id: CDNO:0100039
name: glucose derived from amorphous cellulose
def: "Glucose which is derived from amorphous cellulose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CHEBI:62967 ! derives from amorphous cellulose
relationship: RO:0001000 CHEBI:62967 ! derives from amorphous cellulose

[Term]
id: CDNO:0100040
name: mannose derived from mannan derived from hemicellulose
def: "Mannose which is derived from mannan derived from hemicellulose." []
is_a: CHEBI:37684 ! mannose
intersection_of: CHEBI:37684 ! mannose
intersection_of: RO:0001000 CDNO:0100005 ! derives from mannan derived from hemicellulose
relationship: RO:0001000 CDNO:0100005 ! derives from mannan derived from hemicellulose

[Term]
id: CDNO:0100041
name: glucose derived from xylan derived from hemicellulose
def: "Glucose which is derived from xylan derived from hemicellulose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose
relationship: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose

[Term]
id: CDNO:0100042
name: xylose derived from xylan derived from hemicellulose
def: "Xylose which is derived from xylan derived from hemicellulose." []
is_a: CHEBI:18222 ! xylose
intersection_of: CHEBI:18222 ! xylose
intersection_of: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose
relationship: RO:0001000 CDNO:0100006 ! derives from xylan derived from hemicellulose

[Term]
id: CDNO:0100043
name: glucose derived from xyloglucan derived from hemicellulose
def: "Glucose which is derived from xyloglucan derived from hemicellulose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose
relationship: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose

[Term]
id: CDNO:0100044
name: xylose derived from xyloglucan derived from hemicellulose
def: "Xylose which is derived from xyloglucan derived from hemicellulose." []
is_a: CHEBI:18222 ! xylose
intersection_of: CHEBI:18222 ! xylose
intersection_of: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose
relationship: RO:0001000 CDNO:0100007 ! derives from xyloglucan derived from hemicellulose

[Term]
id: CDNO:0100045
name: glucose derived from glucomannan derived from hemicellulose
def: "Glucose which is derived from glucomannan derived from hemicellulose." []
is_a: CHEBI:17234 ! glucose
intersection_of: CHEBI:17234 ! glucose
intersection_of: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose
relationship: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose

[Term]
id: CDNO:0100046
name: mannose derived from glucomannan derived from hemicellulose
def: "Mannose which is derived from glucomannan derived from hemicellulose." []
is_a: CHEBI:37684 ! mannose
intersection_of: CHEBI:37684 ! mannose
intersection_of: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose
relationship: RO:0001000 CDNO:0100008 ! derives from glucomannan derived from hemicellulose

[Term]
id: CDNO:0100047
name: arabinose derived from arabinoxylan derived from hemicellulose
def: "Arabinose which is derived from arabinoxylan derived from hemicellulose." []
is_a: CHEBI:22599 ! arabinose
intersection_of: CHEBI:22599 ! arabinose
intersection_of: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose
relationship: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose

[Term]
id: CDNO:0100048
name: xylose derived from arabinoxylan derived from hemicellulose
def: "Xylose which is derived from arabinoxylan derived from hemicellulose." []
is_a: CHEBI:18222 ! xylose
intersection_of: CHEBI:18222 ! xylose
intersection_of: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose
relationship: RO:0001000 CDNO:0100009 ! derives from arabinoxylan derived from hemicellulose

[Term]
id: CDNO:0100049
name: inulin derived from fructan
def: "Inulin which is derived from fructan." []
is_a: CHEBI:15443 ! inulin
intersection_of: CHEBI:15443 ! inulin
intersection_of: RO:0001000 CHEBI:28796 ! derives from fructan
relationship: RO:0001000 CHEBI:28796 ! derives from fructan

[Term]
id: CDNO:0100050
name: fructose derived from inulin derived from fructan
def: "Fructose which is derived from inulin derived from fructan." []
is_a: CHEBI:28757 ! fructose
intersection_of: CHEBI:28757 ! fructose
intersection_of: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan
relationship: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan

[Term]
id: CDNO:0100051
name: amino acid derived from protein
def: "Amino acid which is derived from protein." []
is_a: CHEBI:33709 ! amino acid
intersection_of: CHEBI:33709 ! amino acid
intersection_of: RO:0001000 CHEBI:36080 ! derives from protein
relationship: RO:0001000 CHEBI:36080 ! derives from protein

[Term]
id: CDNO:0200001
name: concentration of dietary chemical component in material entity
def: "The concentration of dietary chemical component when measured in some material entity." []
synonym: "material entity dietary chemical component concentration" EXACT []
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200002
name: concentration of water in material entity
def: "The concentration of water when measured in some material entity." []
synonym: "material entity water concentration" EXACT []
xref: INFOODs:WATER
xref: USDA_fdc_id:1051
xref: USDA_nutrient_nbr:255
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200003
name: concentration of dry plant matter in material entity
def: "The concentration of dry plant matter when measured in some material entity." []
synonym: "material entity dry plant matter concentration" EXACT []
xref: INFOODs:DM
xref: INFOODs:SOLID
xref: INFOODs:SOLO
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200004
name: concentration of ash in material entity
def: "The concentration of ash when measured in some material entity." []
synonym: "material entity ash concentration" EXACT []
xref: INFOODs:ASH
xref: USDA_fdc_id:1007
xref: USDA_nutrient_nbr:207
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200005
name: concentration of carbohydrate in material entity
def: "The concentration of carbohydrate when measured in some material entity." []
synonym: "material entity carbohydrate concentration" EXACT []
xref: USDA_fdc_id:1005
xref: USDA_fdc_id:1050
xref: USDA_fdc_id:1072
xref: USDA_fdc_id:2039
xref: USDA_nutrient_nbr:205
xref: USDA_nutrient_nbr:205.2
xref: USDA_nutrient_nbr:284
xref: USDA_nutrient_nbr:956
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200006
name: concentration of polysaccharide in material entity
def: "The concentration of polysaccharide when measured in some material entity." []
synonym: "material entity polysaccharide concentration" EXACT []
xref: INFOODs:POLYSAC
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200007
name: concentration of starch in material entity
def: "The concentration of starch when measured in some material entity." []
synonym: "material entity starch concentration" EXACT []
xref: INFOODs:STARCH
xref: INFOODs:STARCH-
xref: INFOODs:STARCHM
xref: USDA_fdc_id:1009
xref: USDA_nutrient_nbr:209
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200033 ! concentration of available carbohydrate in material entity

[Term]
id: CDNO:0200008
name: concentration of pectin in material entity
def: "The concentration of pectin when measured in some material entity." []
synonym: "material entity pectin concentration" EXACT []
xref: INFOODs:PECT
xref: USDA_fdc_id:1017
xref: USDA_nutrient_nbr:220
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0200009
name: concentration of amorphous cellulose in material entity
def: "The concentration of amorphous cellulose when measured in some material entity." []
synonym: "material entity amorphous cellulose concentration" EXACT []
xref: INFOODs:CELLU
xref: USDA_fdc_id:1022
xref: USDA_nutrient_nbr:225
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity

[Term]
id: CDNO:0200010
name: concentration of hemicellulose in material entity
def: "The concentration of hemicellulose when measured in some material entity." []
synonym: "material entity hemicellulose concentration" EXACT []
xref: INFOODs:HEMCEL
xref: USDA_fdc_id:1021
xref: USDA_nutrient_nbr:224
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity

[Term]
id: CDNO:0200011
name: concentration of inulin in material entity
def: "The concentration of inulin when measured in some material entity." []
synonym: "material entity inulin concentration" EXACT []
xref: INFOODs:INULN
xref: USDA_fdc_id:1403
xref: USDA_nutrient_nbr:806
is_a: CDNO:0200039 ! concentration of fructan in material entity

[Term]
id: CDNO:0200012
name: concentration of monosaccharide in material entity
def: "The concentration of monosaccharide when measured in some material entity." []
synonym: "material entity monosaccharide concentration" EXACT []
xref: INFOODs:MNSAC
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200013
name: concentration of glucose in material entity
def: "The concentration of glucose when measured in some material entity." []
synonym: "material entity glucose concentration" EXACT []
xref: INFOODs:GLUFB
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200014
name: concentration of fructose in material entity
def: "The concentration of fructose when measured in some material entity." []
synonym: "material entity fructose concentration" EXACT []
xref: INFOODs:FRUFB
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200015
name: concentration of rhamnose in material entity
def: "The concentration of rhamnose when measured in some material entity." []
synonym: "material entity rhamnose concentration" EXACT []
xref: INFOODs:RHAFB
xref: INFOODs:RHAS
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200016
name: concentration of D-apiose in material entity
def: "The concentration of D-apiose when measured in some material entity." []
synonym: "material entity D-apiose concentration" EXACT []
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200017
name: concentration of galacturonic acid in material entity
def: "The concentration of galacturonic acid when measured in some material entity." []
synonym: "material entity galacturonic acid concentration" EXACT []
xref: INFOODs:GALAAC
xref: USDA_fdc_id:1034
xref: USDA_nutrient_nbr:238
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200018
name: concentration of fucose in material entity
def: "The concentration of fucose when measured in some material entity." []
synonym: "material entity fucose concentration" EXACT []
xref: INFOODs:FUCOS
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200019
name: concentration of xylose in material entity
def: "The concentration of xylose when measured in some material entity." []
synonym: "material entity xylose concentration" EXACT []
xref: INFOODs:XYLFB
xref: USDA_fdc_id:1074
xref: USDA_nutrient_nbr:286
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200020
name: concentration of arabinose in material entity
def: "The concentration of arabinose when measured in some material entity." []
synonym: "material entity arabinose concentration" EXACT []
xref: INFOODs:ARAFB
xref: INFOODs:ARAS
xref: USDA_fdc_id:1073
xref: USDA_nutrient_nbr:285
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200021
name: concentration of galactose in material entity
def: "The concentration of galactose when measured in some material entity." []
synonym: "material entity galactose concentration" EXACT []
xref: INFOODs:GALS
xref: USDA_fdc_id:1075
xref: USDA_nutrient_nbr:287
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200022
name: concentration of mannose in material entity
def: "The concentration of mannose when measured in some material entity." []
synonym: "material entity mannose concentration" EXACT []
xref: INFOODs:MANFB
xref: INFOODs:MANS
xref: USDA_fdc_id:1399
xref: USDA_nutrient_nbr:801
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200023
name: concentration of ribose in material entity
def: "The concentration of ribose when measured in some material entity." []
synonym: "material entity ribose concentration" EXACT []
xref: INFOODs:RIBS
xref: USDA_fdc_id:1081
xref: USDA_nutrient_nbr:294
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200024
name: concentration of disaccharide in material entity
def: "The concentration of disaccharide when measured in some material entity." []
synonym: "material entity disaccharide concentration" EXACT []
xref: INFOODs:DISAC
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200025
name: concentration of sucrose in material entity
def: "The concentration of sucrose when measured in some material entity." []
synonym: "material entity sucrose concentration" EXACT []
xref: INFOODs:SUCS
xref: USDA_fdc_id:1010
xref: USDA_nutrient_nbr:210
is_a: CDNO:0200024 ! concentration of disaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200026
name: concentration of trehalose in material entity
def: "The concentration of trehalose when measured in some material entity." []
synonym: "material entity trehalose concentration" EXACT []
xref: INFOODs:TRES
is_a: CDNO:0200024 ! concentration of disaccharide in material entity

[Term]
id: CDNO:0200027
name: concentration of maltose in material entity
def: "The concentration of maltose when measured in some material entity." []
synonym: "material entity maltose concentration" EXACT []
xref: INFOODs:MALS
xref: USDA_fdc_id:1014
xref: USDA_nutrient_nbr:214
is_a: CDNO:0200024 ! concentration of disaccharide in material entity
is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200028
name: concentration of oligosaccharide in material entity
def: "The concentration of oligosaccharide when measured in some material entity." []
synonym: "material entity oligosaccharide concentration" EXACT []
xref: INFOODs:OLSAC
xref: INFOODs:OLSACM
xref: USDA_fdc_id:1069
xref: USDA_fdc_id:2064
xref: USDA_nutrient_nbr:281
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200029
name: concentration of raffinose family oligosaccharide in material entity
def: "The concentration of raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:RAFS
is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0200030
name: concentration of raffinose in material entity
def: "The concentration of raffinose when measured in some material entity." []
synonym: "material entity raffinose concentration" EXACT []
xref: INFOODs:RAFS
xref: USDA_fdc_id:1076
xref: USDA_nutrient_nbr:288
is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity

[Term]
id: CDNO:0200031
name: concentration of stachyose in material entity
def: "The concentration of stachyose when measured in some material entity." []
synonym: "material entity stachyose concentration" EXACT []
xref: INFOODs:STAS
xref: INFOODs:STASM
xref: USDA_fdc_id:1077
xref: USDA_nutrient_nbr:289
is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity

[Term]
id: CDNO:0200032
name: concentration of verbascose in material entity
def: "The concentration of verbascose when measured in some material entity." []
synonym: "material entity verbascose concentration" EXACT []
xref: INFOODs:VERS
xref: INFOODs:VERSM
xref: USDA_fdc_id:2063
is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity

[Term]
id: CDNO:0200033
name: concentration of available carbohydrate in material entity
def: "The concentration of available carbohydrate when measured in some material entity." []
synonym: "material entity available carbohydrate concentration" EXACT []
xref: INFOODs:CHOAVL
xref: INFOODs:CHOAVL-
xref: INFOODs:CHOAVLDF
xref: INFOODs:CHOAVLM
xref: INFOODs:CHOAVLO
xref: USDA_fdc_id:1005
xref: USDA_nutrient_nbr:205
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200034
name: concentration of free sugar in material entity
def: "The concentration of free sugar when measured in some material entity." []
synonym: "material entity free sugar concentration" EXACT []
xref: INFOODs:SUGAR
xref: INFOODs:SUGAR-
xref: INFOODs:SUGARM
xref: USDA_fdc_id:1063
xref: USDA_nutrient_nbr:269.3
is_a: CDNO:0200033 ! concentration of available carbohydrate in material entity

[Term]
id: CDNO:0200035
name: concentration of dietary fibre in material entity
def: "The concentration of dietary fibre when measured in some material entity." []
synonym: "material entity dietary fibre concentration" EXACT []
xref: INFOODs:FIB-
xref: INFOODs:FIBC
xref: INFOODs:FIBDF
xref: INFOODs:FIBTGLC
xref: USDA_fdc_id:1079
xref: USDA_fdc_id:2033
xref: USDA_nutrient_nbr:291
xref: USDA_nutrient_nbr:293
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200036
name: concentration of soluble dietary fibre in material entity
def: "The concentration of soluble dietary fibre when measured in some material entity." []
synonym: "material entity soluble dietary fibre concentration" EXACT []
xref: INFOODs:FIBGLCSSOL
xref: INFOODs:PSACNSS
xref: USDA_fdc_id:1082
xref: USDA_fdc_id:2035
xref: USDA_fdc_id:2036
xref: USDA_fdc_id:2037
xref: USDA_nutrient_nbr:293.2
xref: USDA_nutrient_nbr:295
xref: USDA_nutrient_nbr:953
xref: USDA_nutrient_nbr:954
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0200037
name: concentration of resistant starch in material entity
def: "The concentration of resistant starch when measured in some material entity." []
synonym: "material entity resistant starch concentration" EXACT []
xref: INFOODs:STARES
xref: INFOODs:STARES1
xref: INFOODs:STARES2
xref: INFOODs:STARES3
xref: INFOODs:STARES4
xref: USDA_fdc_id:1009
xref: USDA_fdc_id:1071
xref: USDA_nutrient_nbr:209
xref: USDA_nutrient_nbr:283
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0200038
name: concentration of insoluble dietary fibre in material entity
def: "The concentration of insoluble dietary fibre when measured in some material entity." []
synonym: "material entity insoluble dietary fibre concentration" EXACT []
xref: INFOODs:FIBC
xref: INFOODs:FIBGLCSINS
xref: INFOODs:FIBGLCSINSOL
xref: INFOODs:FIBINS
xref: INFOODs:FIBTGLCS
xref: USDA_fdc_id:1084
xref: USDA_fdc_id:2034
xref: USDA_nutrient_nbr:293.1
xref: USDA_nutrient_nbr:297
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0200039
name: concentration of fructan in material entity
def: "The concentration of fructan when measured in some material entity." []
synonym: "material entity fructan concentration" EXACT []
xref: INFOODs:FRUTN
xref: INFOODs:FRUTNM
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity

[Term]
id: CDNO:0200040
name: concentration of protein in material entity
def: "The concentration of protein when measured in some material entity." []
synonym: "material entity protein concentration" EXACT []
xref: INFOODs:PROT-
xref: USDA_fdc_id:1003
xref: USDA_nutrient_nbr:203
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200041
name: concentration of seed storage protein in material entity
def: "The concentration of seed storage protein when measured in some material entity." []
synonym: "material entity seed storage protein concentration" EXACT []
xref: INFOODs:PROTA
xref: INFOODs:PROTPL
xref: USDA_fdc_id:1003
xref: USDA_nutrient_nbr:203
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200042
name: concentration of albumin type in material entity
def: "The concentration of albumin type when measured in some material entity." []
synonym: "material entity albumin type concentration" EXACT []
xref: INFOODs:ALBU
is_a: CDNO:0200041 ! concentration of seed storage protein in material entity

[Term]
id: CDNO:0200043
name: concentration of globulin type in material entity
def: "The concentration of globulin type when measured in some material entity." []
synonym: "material entity globulin type concentration" EXACT []
xref: INFOODs:GLOB
is_a: CDNO:0200041 ! concentration of seed storage protein in material entity

[Term]
id: CDNO:0200044
name: concentration of prolamin in material entity
def: "The concentration of prolamin when measured in some material entity." []
synonym: "material entity prolamin concentration" EXACT []
is_a: CDNO:0200043 ! concentration of globulin type in material entity

[Term]
id: CDNO:0200045
name: concentration of cruciferin in material entity
def: "The concentration of cruciferin when measured in some material entity." []
synonym: "material entity cruciferin concentration" EXACT []
is_a: CDNO:0200043 ! concentration of globulin type in material entity

[Term]
id: CDNO:0200046
name: concentration of glutenin in material entity
def: "The concentration of glutenin when measured in some material entity." []
synonym: "material entity glutenin concentration" EXACT []
xref: INFOODs:GLUTN
is_a: CDNO:0200043 ! concentration of globulin type in material entity

[Term]
id: CDNO:0200047
name: concentration of alanine in material entity
def: "The concentration of alanine when measured in some material entity." []
synonym: "material entity alanine concentration" EXACT []
xref: INFOODs:ALA
xref: USDA_fdc_id:1222
xref: USDA_nutrient_nbr:513
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200048
name: concentration of arginine in material entity
def: "The concentration of arginine when measured in some material entity." []
synonym: "material entity arginine concentration" EXACT []
xref: INFOODs:ARG
xref: USDA_fdc_id:1220
xref: USDA_nutrient_nbr:511
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200049
name: concentration of asparagine in material entity
def: "The concentration of asparagine when measured in some material entity." []
synonym: "material entity asparagine concentration" EXACT []
xref: INFOODs:ASN
xref: USDA_fdc_id:1231
xref: USDA_nutrient_nbr:525
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200050
name: concentration of aspartic acid in material entity
def: "The concentration of aspartic acid when measured in some material entity." []
synonym: "material entity aspartic acid concentration" EXACT []
xref: INFOODs:ASP
xref: USDA_fdc_id:1223
xref: USDA_nutrient_nbr:514
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200051
name: concentration of cysteine in material entity
def: "The concentration of cysteine when measured in some material entity." []
synonym: "material entity cysteine concentration" EXACT []
xref: INFOODs:CYSTE
xref: USDA_fdc_id:1216
xref: USDA_fdc_id:1232
xref: USDA_nutrient_nbr:507
xref: USDA_nutrient_nbr:526
is_a: CDNO:0200464 ! concentration of amino acid in material entity
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200052
name: concentration of glutamic acid in material entity
def: "The concentration of glutamic acid when measured in some material entity." []
synonym: "material entity glutamic acid concentration" EXACT []
xref: INFOODs:GLU
xref: USDA_fdc_id:1224
xref: USDA_nutrient_nbr:515
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200053
name: concentration of glutamine in material entity
def: "The concentration of glutamine when measured in some material entity." []
synonym: "material entity glutamine concentration" EXACT []
xref: INFOODs:GLN
xref: USDA_fdc_id:1233
xref: USDA_nutrient_nbr:528
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200054
name: concentration of glycine in material entity
def: "The concentration of glycine when measured in some material entity." []
synonym: "material entity glycine concentration" EXACT []
xref: INFOODs:GLY
xref: USDA_fdc_id:1225
xref: USDA_nutrient_nbr:516
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200055
name: concentration of histidine in material entity
def: "The concentration of histidine when measured in some material entity." []
synonym: "material entity histidine concentration" EXACT []
xref: INFOODs:HIS
xref: USDA_fdc_id:1221
xref: USDA_nutrient_nbr:512
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200056
name: concentration of hydroxyproline in material entity
def: "The concentration of hydroxyproline when measured in some material entity." []
synonym: "material entity hydroxyproline concentration" EXACT []
xref: INFOODs:HYP
xref: USDA_fdc_id:1228
xref: USDA_nutrient_nbr:521
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200057
name: concentration of isoleucine in material entity
def: "The concentration of isoleucine when measured in some material entity." []
synonym: "material entity isoleucine concentration" EXACT []
xref: INFOODs:ILE
xref: USDA_fdc_id:1212
xref: USDA_nutrient_nbr:503
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200058
name: concentration of leucine in material entity
def: "The concentration of leucine when measured in some material entity." []
synonym: "material entity leucine concentration" EXACT []
xref: INFOODs:LEU
xref: USDA_fdc_id:1213
xref: USDA_nutrient_nbr:504
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200059
name: concentration of lysine in material entity
def: "The concentration of lysine when measured in some material entity." []
synonym: "material entity lysine concentration" EXACT []
xref: INFOODs:LYS
xref: USDA_fdc_id:1214
xref: USDA_nutrient_nbr:505
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200060
name: concentration of methionine in material entity
def: "The concentration of methionine when measured in some material entity." []
synonym: "material entity methionine concentration" EXACT []
xref: INFOODs:MET
xref: USDA_fdc_id:1215
xref: USDA_nutrient_nbr:506
is_a: CDNO:0200464 ! concentration of amino acid in material entity
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200061
name: concentration of phenylalanine in material entity
def: "The concentration of phenylalanine when measured in some material entity." []
synonym: "material entity phenylalanine concentration" EXACT []
xref: INFOODs:PHE
xref: USDA_fdc_id:1217
xref: USDA_nutrient_nbr:508
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200062
name: concentration of proline in material entity
def: "The concentration of proline when measured in some material entity." []
synonym: "material entity proline concentration" EXACT []
xref: INFOODs:PRO
xref: USDA_fdc_id:1226
xref: USDA_nutrient_nbr:517
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200063
name: concentration of serine in material entity
def: "The concentration of serine when measured in some material entity." []
synonym: "material entity serine concentration" EXACT []
xref: INFOODs:SER
xref: USDA_fdc_id:1227
xref: USDA_nutrient_nbr:518
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200064
name: concentration of threonine in material entity
def: "The concentration of threonine when measured in some material entity." []
synonym: "material entity threonine concentration" EXACT []
xref: INFOODs:THR
xref: USDA_fdc_id:1211
xref: USDA_nutrient_nbr:502
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200065
name: concentration of tryptophan in material entity
def: "The concentration of tryptophan when measured in some material entity." []
synonym: "material entity tryptophan concentration" EXACT []
xref: INFOODs:TRP
xref: USDA_fdc_id:1210
xref: USDA_nutrient_nbr:501
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200066
name: concentration of tyrosine in material entity
def: "The concentration of tyrosine when measured in some material entity." []
synonym: "material entity tyrosine concentration" EXACT []
xref: INFOODs:TYR
xref: USDA_fdc_id:1218
xref: USDA_nutrient_nbr:509
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200067
name: concentration of valine in material entity
def: "The concentration of valine when measured in some material entity." []
synonym: "material entity valine concentration" EXACT []
xref: INFOODs:VAL
xref: USDA_fdc_id:1219
xref: USDA_nutrient_nbr:510
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200068
name: concentration of lipid in material entity
def: "The concentration of lipid when measured in some material entity." []
synonym: "material entity lipid concentration" EXACT []
xref: INFOODs:FATPL
xref: USDA_fdc_id:1004
xref: USDA_fdc_id:1085
xref: USDA_fdc_id:2044
xref: USDA_nutrient_nbr:204
xref: USDA_nutrient_nbr:298
xref: USDA_nutrient_nbr:950
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200069
name: concentration of diglyceride in material entity
def: "The concentration of diglyceride when measured in some material entity." []
synonym: "material entity diglyceride concentration" EXACT []
xref: INFOODs:DGLY
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200070
name: concentration of cis-fatty acid in material entity
def: "The concentration of cis-fatty acid when measured in some material entity." []
synonym: "material entity cis-fatty acid concentration" EXACT []
xref: INFOODs:FACIS
is_a: CDNO:0200465 ! concentration of fatty acid in material entity

[Term]
id: CDNO:0200071
name: concentration of octanoic acid in material entity
def: "The concentration of octanoic acid when measured in some material entity." []
synonym: "material entity octanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200072
name: concentration of pentadecanoic acid in material entity
def: "The concentration of pentadecanoic acid when measured in some material entity." []
synonym: "material entity pentadecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200073
name: concentration of tetracosanoic acid in material entity
def: "The concentration of tetracosanoic acid when measured in some material entity." []
synonym: "material entity tetracosanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200074
name: concentration of dodecanoic acid in material entity
def: "The concentration of dodecanoic acid when measured in some material entity." []
synonym: "material entity dodecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200075
name: concentration of tetradecanoic acid in material entity
def: "The concentration of tetradecanoic acid when measured in some material entity." []
synonym: "material entity tetradecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200076
name: concentration of hexadecanoic acid in material entity
def: "The concentration of hexadecanoic acid when measured in some material entity." []
synonym: "material entity hexadecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200077
name: concentration of heptadecanoic acid in material entity
def: "The concentration of heptadecanoic acid when measured in some material entity." []
synonym: "material entity heptadecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200078
name: concentration of octadecanoic acid in material entity
def: "The concentration of octadecanoic acid when measured in some material entity." []
synonym: "material entity octadecanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200079
name: concentration of icosanoic acid in material entity
def: "The concentration of icosanoic acid when measured in some material entity." []
synonym: "material entity icosanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200080
name: concentration of docosanoic acid in material entity
def: "The concentration of docosanoic acid when measured in some material entity." []
synonym: "material entity docosanoic acid concentration" EXACT []
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200082
name: concentration of propionic acid in material entity
def: "The concentration of propionic acid when measured in some material entity." []
synonym: "material entity propionic acid concentration" EXACT []
xref: INFOODs:PROPAC
is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity

[Term]
id: CDNO:0200083
name: concentration of myristoleic acid in material entity
def: "The concentration of myristoleic acid when measured in some material entity." []
synonym: "material entity myristoleic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200084
name: concentration of palmitoleic acid in material entity
def: "The concentration of palmitoleic acid when measured in some material entity." []
synonym: "material entity palmitoleic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200085
name: concentration of oleic acid in material entity
def: "The concentration of oleic acid when measured in some material entity." []
synonym: "material entity oleic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200086
name: concentration of palmitelaidic acid in material entity
def: "The concentration of palmitelaidic acid when measured in some material entity." []
synonym: "material entity palmitelaidic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200087
name: concentration of elaidic acid in material entity
def: "The concentration of elaidic acid when measured in some material entity." []
synonym: "material entity elaidic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200088
name: concentration of vaccenic acid in material entity
def: "The concentration of vaccenic acid when measured in some material entity." []
synonym: "material entity vaccenic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200089
name: concentration of (11Z)-icos-11-enoic acid in material entity
def: "The concentration of (11Z)-icos-11-enoic acid when measured in some material entity." []
synonym: "material entity (11Z)-icos-11-enoic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200090
name: concentration of erucic acid in material entity
def: "The concentration of erucic acid when measured in some material entity." []
synonym: "material entity erucic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200091
name: concentration of (15Z)-tetracosenoic acid in material entity
def: "The concentration of (15Z)-tetracosenoic acid when measured in some material entity." []
synonym: "material entity (15Z)-tetracosenoic acid concentration" EXACT []
is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity

[Term]
id: CDNO:0200092
name: concentration of ω−3 fatty acid in material entity
def: "The concentration of ω−3 fatty acid when measured in some material entity." []
synonym: "material entity ω−3 fatty acid concentration" EXACT []
is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity

[Term]
id: CDNO:0200093
name: concentration of all-cis-octadeca-6,9,12,15-tetraenoic acid in material entity
def: "The concentration of all-cis-octadeca-6,9,12,15-tetraenoic acid when measured in some material entity." []
synonym: "material entity all-cis-octadeca-6,9,12,15-tetraenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200094
name: concentration of all-cis-icosa-11,14,17-trienoic acid in material entity
def: "The concentration of all-cis-icosa-11,14,17-trienoic acid when measured in some material entity." []
synonym: "material entity all-cis-icosa-11,14,17-trienoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200095
name: concentration of eicosatetraenoic acid in material entity
def: "The concentration of eicosatetraenoic acid when measured in some material entity." []
synonym: "material entity eicosatetraenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200096
name: concentration of 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid in material entity
def: "The concentration of 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid when measured in some material entity." []
synonym: "material entity 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200097
name: concentration of α-linolenic acid in material entity
def: "The concentration of α-linolenic acid when measured in some material entity." []
synonym: "material entity α-linolenic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200098
name: concentration of icosapentaenoic acid in material entity
def: "The concentration of icosapentaenoic acid when measured in some material entity." []
synonym: "material entity icosapentaenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200099
name: concentration of docosapentaenoic acid in material entity
def: "The concentration of docosapentaenoic acid when measured in some material entity." []
synonym: "material entity docosapentaenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200100
name: concentration of docosahexaenoic acid in material entity
def: "The concentration of docosahexaenoic acid when measured in some material entity." []
synonym: "material entity docosahexaenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200101
name: concentration of 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid in material entity
def: "The concentration of 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid when measured in some material entity." []
synonym: "material entity 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200102
name: concentration of linolenic acid in material entity
def: "The concentration of linolenic acid when measured in some material entity." []
synonym: "material entity linolenic acid concentration" EXACT []
is_a: CDNO:0200092 ! concentration of ω−3 fatty acid in material entity

[Term]
id: CDNO:0200103
name: concentration of ω−6 fatty acid in material entity
def: "The concentration of ω−6 fatty acid when measured in some material entity." []
synonym: "material entity ω−6 fatty acid concentration" EXACT []
is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity

[Term]
id: CDNO:0200104
name: concentration of linoleic acid in material entity
def: "The concentration of linoleic acid when measured in some material entity." []
synonym: "material entity linoleic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200105
name: concentration of all-cis-icosa-8,11,14-trienoic acid in material entity
def: "The concentration of all-cis-icosa-8,11,14-trienoic acid when measured in some material entity." []
synonym: "material entity all-cis-icosa-8,11,14-trienoic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200106
name: concentration of γ-linolenic acid in material entity
def: "The concentration of γ-linolenic acid when measured in some material entity." []
synonym: "material entity γ-linolenic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200107
name: concentration of icosadienoic acid in material entity
def: "The concentration of icosadienoic acid when measured in some material entity." []
synonym: "material entity icosadienoic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200108
name: concentration of arachidonic acid in material entity
def: "The concentration of arachidonic acid when measured in some material entity." []
synonym: "material entity arachidonic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200109
name: concentration of docosadienoic acid in material entity
def: "The concentration of docosadienoic acid when measured in some material entity." []
synonym: "material entity docosadienoic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200110
name: concentration of 7,10,13,16-docosatetraenoic acid in material entity
def: "The concentration of 7,10,13,16-docosatetraenoic acid when measured in some material entity." []
synonym: "material entity 7,10,13,16-docosatetraenoic acid concentration" EXACT []
is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity

[Term]
id: CDNO:0200111
name: concentration of trans-fatty acid in material entity
def: "The concentration of trans-fatty acid when measured in some material entity." []
synonym: "material entity trans-fatty acid concentration" EXACT []
xref: INFOODs:FATRN
xref: USDA_fdc_id:1257
xref: USDA_nutrient_nbr:605
is_a: CDNO:0200465 ! concentration of fatty acid in material entity

[Term]
id: CDNO:0200112
name: concentration of capsaicin in material entity
def: "The concentration of capsaicin when measured in some material entity." []
synonym: "material entity capsaicin concentration" EXACT []
xref: INFOODs:CAPSA
is_a: CDNO:0200068 ! concentration of lipid in material entity
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200113
name: concentration of phospholipid in material entity
def: "The concentration of phospholipid when measured in some material entity." []
synonym: "material entity phospholipid concentration" EXACT []
xref: INFOODs:PHOLIP
xref: USDA_fdc_id:1255
xref: USDA_nutrient_nbr:603
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200114
name: concentration of phosphatidylcholine in material entity
def: "The concentration of phosphatidylcholine when measured in some material entity." []
synonym: "material entity phosphatidylcholine concentration" EXACT []
xref: INFOODs:CHLNP
is_a: CDNO:0200113 ! concentration of phospholipid in material entity
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200115
name: concentration of phosphatidylethanolamine in material entity
def: "The concentration of phosphatidylethanolamine when measured in some material entity." []
synonym: "material entity phosphatidylethanolamine concentration" EXACT []
xref: INFOODs:PHOETHN
is_a: CDNO:0200113 ! concentration of phospholipid in material entity
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200116
name: concentration of phosphatidyl-L-serine in material entity
def: "The concentration of phosphatidyl-L-serine when measured in some material entity." []
synonym: "material entity phosphatidyl-L-serine concentration" EXACT []
xref: INFOODs:PHOSER
is_a: CDNO:0200113 ! concentration of phospholipid in material entity

[Term]
id: CDNO:0200117
name: concentration of phosphatidylinositol in material entity
def: "The concentration of phosphatidylinositol when measured in some material entity." []
synonym: "material entity phosphatidylinositol concentration" EXACT []
xref: INFOODs:PHOINOTL
is_a: CDNO:0200113 ! concentration of phospholipid in material entity
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200118
name: concentration of lysophosphatidylcholine in material entity
def: "The concentration of lysophosphatidylcholine when measured in some material entity." []
synonym: "material entity lysophosphatidylcholine concentration" EXACT []
is_a: CDNO:0200113 ! concentration of phospholipid in material entity
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200119
name: concentration of glycolipid in material entity
def: "The concentration of glycolipid when measured in some material entity." []
synonym: "material entity glycolipid concentration" EXACT []
xref: INFOODs:GLYLIP
xref: USDA_fdc_id:1256
xref: USDA_nutrient_nbr:604
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200120
name: concentration of glycoglycerolipid in material entity
def: "The concentration of glycoglycerolipid when measured in some material entity." []
synonym: "material entity glycoglycerolipid concentration" EXACT []
is_a: CDNO:0200119 ! concentration of glycolipid in material entity

[Term]
id: CDNO:0200121
name: concentration of sterol in material entity
def: "The concentration of sterol when measured in some material entity." []
synonym: "material entity sterol concentration" EXACT []
xref: INFOODs:STEOTH
xref: INFOODs:STERFRE
xref: INFOODs:STERT
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200122
name: concentration of campestanol in material entity
def: "The concentration of campestanol when measured in some material entity." []
synonym: "material entity campestanol concentration" EXACT []
xref: USDA_fdc_id:1289
xref: USDA_nutrient_nbr:642
is_a: CDNO:0200121 ! concentration of sterol in material entity

[Term]
id: CDNO:0200123
name: concentration of cholesterol in material entity
def: "The concentration of cholesterol when measured in some material entity." []
synonym: "material entity cholesterol concentration" EXACT []
xref: INFOODs:CHOLEST
xref: USDA_fdc_id:1253
xref: USDA_nutrient_nbr:601
is_a: CDNO:0200121 ! concentration of sterol in material entity

[Term]
id: CDNO:0200124
name: concentration of lupeol in material entity
def: "The concentration of lupeol when measured in some material entity." []
synonym: "material entity lupeol concentration" EXACT []
is_a: CDNO:0200121 ! concentration of sterol in material entity

[Term]
id: CDNO:0200125
name: concentration of phytosterols in material entity
def: "The concentration of phytosterols when measured in some material entity." []
synonym: "material entity phytosterols concentration" EXACT []
xref: INFOODs:PHYSTR
xref: USDA_fdc_id:1283
xref: USDA_nutrient_nbr:636
is_a: CDNO:0200121 ! concentration of sterol in material entity

[Term]
id: CDNO:0200126
name: concentration of avenasterol in material entity
def: "The concentration of avenasterol when measured in some material entity." []
synonym: "material entity avenasterol concentration" EXACT []
xref: INFOODs:AVEDT
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200127
name: concentration of isofucosterol in material entity
def: "The concentration of isofucosterol when measured in some material entity." []
synonym: "material entity isofucosterol concentration" EXACT []
xref: INFOODs:AVED5
xref: USDA_fdc_id:1296
xref: USDA_nutrient_nbr:649
is_a: CDNO:0200126 ! concentration of avenasterol in material entity

[Term]
id: CDNO:0200128
name: concentration of delta7-avenasterol in material entity
def: "The concentration of delta7-avenasterol when measured in some material entity." []
synonym: "material entity delta7-avenasterol concentration" EXACT []
xref: INFOODs:AVED7
xref: USDA_fdc_id:1295
xref: USDA_nutrient_nbr:648
is_a: CDNO:0200126 ! concentration of avenasterol in material entity

[Term]
id: CDNO:0200129
name: concentration of brassicasterol in material entity
def: "The concentration of brassicasterol when measured in some material entity." []
synonym: "material entity brassicasterol concentration" EXACT []
xref: INFOODs:BRASTR
xref: USDA_fdc_id:1287
xref: USDA_nutrient_nbr:640
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200130
name: concentration of campesterol in material entity
def: "The concentration of campesterol when measured in some material entity." []
synonym: "material entity campesterol concentration" EXACT []
xref: INFOODs:CAMT
xref: USDA_fdc_id:1286
xref: USDA_nutrient_nbr:639
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200131
name: concentration of ergosterol in material entity
def: "The concentration of ergosterol when measured in some material entity." []
synonym: "material entity ergosterol concentration" EXACT []
xref: INFOODs:ERGSTR
xref: USDA_fdc_id:1284
xref: USDA_nutrient_nbr:637
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200132
name: concentration of sitosterol in material entity
def: "The concentration of sitosterol when measured in some material entity." []
synonym: "material entity sitosterol concentration" EXACT []
xref: INFOODs:SITSTR
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200133
name: concentration of stigmastanol in material entity
def: "The concentration of stigmastanol when measured in some material entity." []
synonym: "material entity stigmastanol concentration" EXACT []
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200134
name: concentration of stigmasterol in material entity
def: "The concentration of stigmasterol when measured in some material entity." []
synonym: "material entity stigmasterol concentration" EXACT []
xref: INFOODs:STGSTR
xref: USDA_fdc_id:1285
xref: USDA_nutrient_nbr:638
is_a: CDNO:0200125 ! concentration of phytosterols in material entity

[Term]
id: CDNO:0200135
name: concentration of delta7-stigmasterol in material entity
def: "The concentration of delta7-stigmasterol when measured in some material entity." []
synonym: "material entity delta7-stigmasterol concentration" EXACT []
xref: INFOODs:STID7
is_a: CDNO:0200134 ! concentration of stigmasterol in material entity

[Term]
id: CDNO:0200136
name: concentration of mineral nutrient in material entity
def: "The concentration of mineral nutrient when measured in some material entity." []
synonym: "material entity mineral nutrient concentration" EXACT []
xref: USDA_fdc_id:2043
xref: USDA_nutrient_nbr:300
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200137
name: concentration of macro element in material entity
def: "The concentration of macro element when measured in some material entity." []
synonym: "material entity macro element concentration" EXACT []
is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity

[Term]
id: CDNO:0200138
name: concentration of calcium(2+) in material entity
def: "The concentration of calcium(2+) when measured in some material entity." []
synonym: "material entity calcium(2+) concentration" EXACT []
xref: INFOODs:CA
xref: USDA_fdc_id:1087
xref: USDA_nutrient_nbr:301
is_a: CDNO:0200544 ! concentration of dietary calcium in material entity

[Term]
id: CDNO:0200139
name: concentration of chloride in material entity
def: "The concentration of chloride when measured in some material entity." []
synonym: "material entity chloride concentration" EXACT []
xref: INFOODs:CLD
is_a: CDNO:0200559 ! concentration of dietary chlorine in material entity

[Term]
id: CDNO:0200140
name: concentration of magnesium(2+) in material entity
def: "The concentration of magnesium(2+) when measured in some material entity." []
synonym: "material entity magnesium(2+) concentration" EXACT []
is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity

[Term]
id: CDNO:0200141
name: concentration of nitrogen atom in material entity
def: "The concentration of nitrogen atom when measured in some material entity." []
synonym: "material entity nitrogen atom concentration" EXACT []
xref: INFOODs:NAM
xref: INFOODs:NT
xref: USDA_fdc_id:1002
xref: USDA_nutrient_nbr:202
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200142
name: concentration of phosphide(3−) in material entity
def: "The concentration of phosphide(3−) when measured in some material entity." []
synonym: "material entity phosphide(3−) concentration" EXACT []
is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity

[Term]
id: CDNO:0200143
name: concentration of potassium(1+) in material entity
def: "The concentration of potassium(1+) when measured in some material entity." []
synonym: "material entity potassium(1+) concentration" EXACT []
xref: INFOODs:K
xref: USDA_fdc_id:1092
xref: USDA_nutrient_nbr:306
is_a: CDNO:0200592 ! concentration of dietary potassium in material entity

[Term]
id: CDNO:0200144
name: concentration of sodium(1+) in material entity
def: "The concentration of sodium(1+) when measured in some material entity." []
synonym: "material entity sodium(1+) concentration" EXACT []
xref: INFOODs:NA
xref: USDA_fdc_id:1093
xref: USDA_nutrient_nbr:307
is_a: CDNO:0200599 ! concentration of dietary sodium in material entity

[Term]
id: CDNO:0200145
name: concentration of sulfide(2−) in material entity
def: "The concentration of sulfide(2−) when measured in some material entity." []
synonym: "material entity sulfide(2−) concentration" EXACT []
xref: INFOODs:S
xref: USDA_fdc_id:1094
xref: USDA_nutrient_nbr:308
is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity

[Term]
id: CDNO:0200146
name: concentration of trace element in material entity
def: "The concentration of trace element when measured in some material entity." []
synonym: "material entity trace element concentration" EXACT []
is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity

[Term]
id: CDNO:0200147
name: concentration of aluminium(3+) in material entity
def: "The concentration of aluminium(3+) when measured in some material entity." []
synonym: "material entity aluminium(3+) concentration" EXACT []
xref: INFOODs:AL
xref: USDA_fdc_id:1132
xref: USDA_nutrient_nbr:348
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200148
name: concentration of antimony(3+) in material entity
def: "The concentration of antimony(3+) when measured in some material entity." []
synonym: "material entity antimony(3+) concentration" EXACT []
xref: INFOODs:SB
xref: USDA_fdc_id:1133
xref: USDA_nutrient_nbr:349
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200149
name: concentration of arsenic(3+) in material entity
def: "The concentration of arsenic(3+) when measured in some material entity." []
synonym: "material entity arsenic(3+) concentration" EXACT []
xref: INFOODs:AS
xref: USDA_fdc_id:1134
xref: USDA_nutrient_nbr:350
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200150
name: concentration of boron(3+) in material entity
def: "The concentration of boron(3+) when measured in some material entity." []
synonym: "material entity boron(3+) concentration" EXACT []
xref: INFOODs:B
xref: USDA_fdc_id:1137
xref: USDA_nutrient_nbr:354
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200151
name: concentration of cadmium(2+) in material entity
def: "The concentration of cadmium(2+) when measured in some material entity." []
synonym: "material entity cadmium(2+) concentration" EXACT []
xref: INFOODs:CD
xref: USDA_fdc_id:1139
xref: USDA_nutrient_nbr:356
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200152
name: concentration of chromium(2+) in material entity
def: "The concentration of chromium(2+) when measured in some material entity." []
synonym: "material entity chromium(2+) concentration" EXACT []
xref: INFOODs:CR
xref: USDA_fdc_id:1096
xref: USDA_nutrient_nbr:310
is_a: CDNO:0200639 ! concentration of dietary chromium in material entity

[Term]
id: CDNO:0200153
name: concentration of cobalt(2+) in material entity
def: "The concentration of cobalt(2+) when measured in some material entity." []
synonym: "material entity cobalt(2+) concentration" EXACT []
xref: INFOODs:CO
xref: USDA_fdc_id:1097
xref: USDA_nutrient_nbr:311
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200154
name: concentration of copper(2+) in material entity
def: "The concentration of copper(2+) when measured in some material entity." []
synonym: "material entity copper(2+) concentration" EXACT []
xref: INFOODs:CU
xref: USDA_fdc_id:1098
xref: USDA_nutrient_nbr:312
is_a: CDNO:0200642 ! concentration of dietary copper in material entity

[Term]
id: CDNO:0200155
name: concentration of fluoride in material entity
def: "The concentration of fluoride when measured in some material entity." []
synonym: "material entity fluoride concentration" EXACT []
xref: INFOODs:FD
xref: USDA_fdc_id:1099
xref: USDA_nutrient_nbr:313
is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity

[Term]
id: CDNO:0200156
name: concentration of iodide in material entity
def: "The concentration of iodide when measured in some material entity." []
synonym: "material entity iodide concentration" EXACT []
xref: INFOODs:ID
xref: USDA_fdc_id:1100
xref: USDA_nutrient_nbr:314
is_a: CDNO:0200648 ! concentration of dietary iodine in material entity

[Term]
id: CDNO:0200157
name: concentration of iron(2+) in material entity
def: "The concentration of iron(2+) when measured in some material entity." []
synonym: "material entity iron(2+) concentration" EXACT []
xref: INFOODs:FE
xref: USDA_fdc_id:1089
xref: USDA_nutrient_nbr:303
is_a: CDNO:0200651 ! concentration of dietary iron in material entity

[Term]
id: CDNO:0200158
name: concentration of lead(2+) in material entity
def: "The concentration of lead(2+) when measured in some material entity." []
synonym: "material entity lead(2+) concentration" EXACT []
xref: INFOODs:PB
xref: USDA_fdc_id:1143
xref: USDA_nutrient_nbr:367
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200159
name: concentration of lithium(1+) in material entity
def: "The concentration of lithium(1+) when measured in some material entity." []
synonym: "material entity lithium(1+) concentration" EXACT []
xref: INFOODs:LI
xref: USDA_fdc_id:1144
xref: USDA_nutrient_nbr:368
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200160
name: concentration of manganese atom in material entity
def: "The concentration of manganese atom when measured in some material entity." []
synonym: "material entity manganese atom concentration" EXACT []
xref: INFOODs:MN
xref: USDA_fdc_id:1101
xref: USDA_nutrient_nbr:315
is_a: CDNO:0200657 ! concentration of dietary manganese in material entity

[Term]
id: CDNO:0200161
name: concentration of mercury(2+) in material entity
def: "The concentration of mercury(2+) when measured in some material entity." []
synonym: "material entity mercury(2+) concentration" EXACT []
xref: INFOODs:HG
xref: USDA_fdc_id:1145
xref: USDA_nutrient_nbr:370
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200162
name: concentration of molybdenum(4+) in material entity
def: "The concentration of molybdenum(4+) when measured in some material entity." []
synonym: "material entity molybdenum(4+) concentration" EXACT []
xref: INFOODs:MO
xref: USDA_fdc_id:1102
xref: USDA_nutrient_nbr:316
is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity

[Term]
id: CDNO:0200163
name: concentration of nickel(2+) in material entity
def: "The concentration of nickel(2+) when measured in some material entity." []
synonym: "material entity nickel(2+) concentration" EXACT []
xref: INFOODs:NI
xref: USDA_fdc_id:1146
xref: USDA_nutrient_nbr:371
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200164
name: concentration of rubidium(1+) in material entity
def: "The concentration of rubidium(1+) when measured in some material entity." []
synonym: "material entity rubidium(1+) concentration" EXACT []
xref: INFOODs:RB
xref: USDA_fdc_id:1147
xref: USDA_nutrient_nbr:373
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200165
name: concentration of selenium(2+) in material entity
def: "The concentration of selenium(2+) when measured in some material entity." []
synonym: "material entity selenium(2+) concentration" EXACT []
xref: INFOODs:SE
xref: USDA_fdc_id:1103
xref: USDA_nutrient_nbr:317
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200166
name: concentration of strontium(2+) in material entity
def: "The concentration of strontium(2+) when measured in some material entity." []
synonym: "material entity strontium(2+) concentration" EXACT []
xref: INFOODs:SR
xref: USDA_fdc_id:1152
xref: USDA_nutrient_nbr:380
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200167
name: concentration of tin(2+) in material entity
def: "The concentration of tin(2+) when measured in some material entity." []
synonym: "material entity tin(2+) concentration" EXACT []
xref: INFOODs:SN
xref: USDA_fdc_id:1153
xref: USDA_nutrient_nbr:385
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200168
name: concentration of titanium(3+) in material entity
def: "The concentration of titanium(3+) when measured in some material entity." []
synonym: "material entity titanium(3+) concentration" EXACT []
xref: INFOODs:TI
xref: USDA_fdc_id:1154
xref: USDA_nutrient_nbr:386
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200169
name: concentration of vanadium(2+) in material entity
def: "The concentration of vanadium(2+) when measured in some material entity." []
synonym: "material entity vanadium(2+) concentration" EXACT []
xref: INFOODs:V
xref: USDA_fdc_id:1155
xref: USDA_nutrient_nbr:389
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200170
name: concentration of zinc(2+) in material entity
def: "The concentration of zinc(2+) when measured in some material entity." []
synonym: "material entity zinc(2+) concentration" EXACT []
xref: INFOODs:ZN
xref: USDA_fdc_id:1095
xref: USDA_nutrient_nbr:309
is_a: CDNO:0200670 ! concentration of dietary zinc in material entity

[Term]
id: CDNO:0200171
name: concentration of barium(2+) in material entity
def: "The concentration of barium(2+) when measured in some material entity." []
synonym: "material entity barium(2+) concentration" EXACT []
xref: INFOODs:BA
xref: USDA_fdc_id:1135
xref: USDA_nutrient_nbr:351
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200172
name: concentration of caesium(1+) in material entity
def: "The concentration of caesium(1+) when measured in some material entity." []
synonym: "material entity caesium(1+) concentration" EXACT []
xref: INFOODs:CS
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200173
name: concentration of bismuth(3+) in material entity
def: "The concentration of bismuth(3+) when measured in some material entity." []
synonym: "material entity bismuth(3+) concentration" EXACT []
xref: INFOODs:BI
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200174
name: concentration of lanthanum(2+) in material entity
def: "The concentration of lanthanum(2+) when measured in some material entity." []
synonym: "material entity lanthanum(2+) concentration" EXACT []
xref: INFOODs:LA
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200175
name: concentration of salt in material entity
def: "The concentration of salt when measured in some material entity." []
synonym: "material entity salt concentration" EXACT []
xref: INFOODs:NACL
xref: USDA_fdc_id:1149
xref: USDA_nutrient_nbr:375
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200176
name: concentration of sodium chloride in material entity
def: "The concentration of sodium chloride when measured in some material entity." []
synonym: "material entity sodium chloride concentration" EXACT []
is_a: CDNO:0200175 ! concentration of salt in material entity
is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200177
name: concentration of inorganic nitrate salt in material entity
def: "The concentration of inorganic nitrate salt when measured in some material entity." []
synonym: "material entity inorganic nitrate salt concentration" EXACT []
xref: INFOODs:NITRA
xref: INFOODs:NITRI
is_a: CDNO:0200175 ! concentration of salt in material entity

[Term]
id: CDNO:0200178
name: concentration of bromide in material entity
def: "The concentration of bromide when measured in some material entity." []
synonym: "material entity bromide concentration" EXACT []
xref: INFOODs:BRD
xref: USDA_fdc_id:1138
xref: USDA_nutrient_nbr:355
is_a: CDNO:0200175 ! concentration of salt in material entity

[Term]
id: CDNO:0200179
name: concentration of vitamin (molecular entity) in material entity
def: "The concentration of vitamin (molecular entity) when measured in some material entity." []
synonym: "material entity vitamin (molecular entity) concentration" EXACT []
xref: USDA_fdc_id:2046
xref: USDA_nutrient_nbr:952
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200181
name: concentration of 5-formyltetrahydrofolic acid in material entity
def: "The concentration of 5-formyltetrahydrofolic acid when measured in some material entity." []
synonym: "material entity 5-formyltetrahydrofolic acid concentration" EXACT []
xref: USDA_fdc_id:1192
xref: USDA_nutrient_nbr:437
is_a: CDNO:0200190 ! concentration of folic acid in material entity

[Term]
id: CDNO:0200182
name: concentration of B vitamin in material entity
def: "The concentration of B vitamin when measured in some material entity." []
synonym: "material entity B vitamin concentration" EXACT []
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200183
name: concentration of (6R)-5,10-methenyltetrahydrofolate in material entity
def: "The concentration of (6R)-5,10-methenyltetrahydrofolate when measured in some material entity." []
synonym: "material entity (6R)-5,10-methenyltetrahydrofolate concentration" EXACT []
is_a: CDNO:0200533 ! concentration of tetrahydrofolate in material entity

[Term]
id: CDNO:0200184
name: concentration of vitamin B1 in material entity
def: "The concentration of vitamin B1 when measured in some material entity." []
synonym: "material entity vitamin B1 concentration" EXACT []
xref: INFOODs:THIA-
xref: USDA_fdc_id:1165
xref: USDA_nutrient_nbr:404
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200185
name: concentration of riboflavin in material entity
def: "The concentration of riboflavin when measured in some material entity." []
synonym: "material entity riboflavin concentration" EXACT []
xref: INFOODs:RIBF
xref: USDA_fdc_id:1166
xref: USDA_nutrient_nbr:405
is_a: CDNO:0200527 ! concentration of vitamin B2 in material entity

[Term]
id: CDNO:0200186
name: concentration of nicotinic acid in material entity
def: "The concentration of nicotinic acid when measured in some material entity." []
synonym: "material entity nicotinic acid concentration" EXACT []
xref: INFOODs:NIA-
xref: USDA_fdc_id:1167
xref: USDA_nutrient_nbr:406
is_a: CDNO:0200528 ! concentration of vitamin B3 in material entity

[Term]
id: CDNO:0200187
name: concentration of (R)-pantothenic acid in material entity
def: "The concentration of (R)-pantothenic acid when measured in some material entity." []
synonym: "material entity (R)-pantothenic acid concentration" EXACT []
xref: INFOODs:PANTAC
xref: USDA_fdc_id:1170
xref: USDA_nutrient_nbr:410
is_a: CDNO:0200529 ! concentration of vitamin B5 in material entity

[Term]
id: CDNO:0200188
name: concentration of pyridoxine in material entity
def: "The concentration of pyridoxine when measured in some material entity." []
synonym: "material entity pyridoxine concentration" EXACT []
xref: INFOODs:PYRXN
xref: USDA_fdc_id:1171
xref: USDA_nutrient_nbr:411
is_a: CDNO:0200530 ! concentration of vitamin B6 in material entity

[Term]
id: CDNO:0200189
name: concentration of biotin in material entity
def: "The concentration of biotin when measured in some material entity." []
synonym: "material entity biotin concentration" EXACT []
xref: INFOODs:BIOT
xref: USDA_fdc_id:1176
xref: USDA_nutrient_nbr:416
is_a: CDNO:0200531 ! concentration of vitamin B7 in material entity

[Term]
id: CDNO:0200190
name: concentration of folic acid in material entity
def: "The concentration of folic acid when measured in some material entity." []
synonym: "material entity folic acid concentration" EXACT []
xref: INFOODs:FOLAC
xref: USDA_fdc_id:1186
xref: USDA_nutrient_nbr:431
is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity

[Term]
id: CDNO:0200191
name: concentration of cyanocob(III)alamin in material entity
def: "The concentration of cyanocob(III)alamin when measured in some material entity." []
synonym: "material entity cyanocob(III)alamin concentration" EXACT []
is_a: CDNO:0200534 ! concentration of vitamin B12 in material entity

[Term]
id: CDNO:0200192
name: concentration of vitamin C in material entity
def: "The concentration of vitamin C when measured in some material entity." []
synonym: "material entity vitamin C concentration" EXACT []
xref: INFOODs:VITC
xref: INFOODs:VITC-
xref: USDA_fdc_id:1162
xref: USDA_nutrient_nbr:401
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200193
name: concentration of L-ascorbic acid in material entity
def: "The concentration of L-ascorbic acid when measured in some material entity." []
synonym: "material entity L-ascorbic acid concentration" EXACT []
xref: INFOODs:ASCL
xref: USDA_fdc_id:1162
xref: USDA_nutrient_nbr:401
is_a: CDNO:0200192 ! concentration of vitamin C in material entity
is_a: CDNO:0200430 ! concentration of ascorbic acid in material entity

[Term]
id: CDNO:0200195
name: concentration of vitamin A in material entity
def: "The concentration of vitamin A when measured in some material entity." []
synonym: "material entity vitamin A concentration" EXACT []
xref: INFOODs:VITA
xref: INFOODs:VITA-
xref: INFOODs:VITAA
xref: USDA_fdc_id:1104
xref: USDA_fdc_id:1106
xref: USDA_fdc_id:1156
xref: USDA_fdc_id:2067
xref: USDA_nutrient_nbr:318
xref: USDA_nutrient_nbr:320
xref: USDA_nutrient_nbr:392
xref: USDA_nutrient_nbr:960
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200196
name: concentration of carotenoid in material entity
def: "The concentration of carotenoid when measured in some material entity." []
synonym: "material entity carotenoid concentration" EXACT []
xref: INFOODs:CARTOID
is_a: CDNO:0200524 ! concentration of tetraterpenoid in material entity

[Term]
id: CDNO:0200197
name: concentration of α-carotene in material entity
def: "The concentration of α-carotene when measured in some material entity." []
synonym: "material entity α-carotene concentration" EXACT []
xref: INFOODs:CARTA
xref: USDA_fdc_id:1108
xref: USDA_nutrient_nbr:322
is_a: CDNO:0200523 ! concentration of carotene in material entity

[Term]
id: CDNO:0200198
name: concentration of β-carotene in material entity
def: "The concentration of β-carotene when measured in some material entity." []
synonym: "material entity β-carotene concentration" EXACT []
xref: INFOODs:CARTB
xref: USDA_fdc_id:1107
xref: USDA_nutrient_nbr:321
is_a: CDNO:0200523 ! concentration of carotene in material entity

[Term]
id: CDNO:0200199
name: concentration of 4-hydroxy-all-trans-β-carotene in material entity
def: "The concentration of 4-hydroxy-all-trans-β-carotene when measured in some material entity." []
synonym: "material entity 4-hydroxy-all-trans-β-carotene concentration" EXACT []
xref: INFOODs:CARTB
xref: USDA_fdc_id:2028
xref: USDA_nutrient_nbr:321.2
is_a: CDNO:0200198 ! concentration of β-carotene in material entity

[Term]
id: CDNO:0200200
name: concentration of 9-cis-β-carotene in material entity
def: "The concentration of 9-cis-β-carotene when measured in some material entity." []
synonym: "material entity 9-cis-β-carotene concentration" EXACT []
xref: INFOODs:CARTBCIS
xref: USDA_fdc_id:1159
xref: USDA_nutrient_nbr:321.1
is_a: CDNO:0200198 ! concentration of β-carotene in material entity

[Term]
id: CDNO:0200201
name: concentration of vitamin D in material entity
def: "The concentration of vitamin D when measured in some material entity." []
synonym: "material entity vitamin D concentration" EXACT []
xref: INFOODs:VITD
xref: INFOODs:VITD-
xref: USDA_fdc_id:1110
xref: USDA_fdc_id:1114
xref: USDA_nutrient_nbr:324
xref: USDA_nutrient_nbr:328
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200202
name: concentration of calcidiol in material entity
def: "The concentration of calcidiol when measured in some material entity." []
synonym: "material entity calcidiol concentration" EXACT []
xref: USDA_fdc_id:1113
xref: USDA_nutrient_nbr:327
is_a: CDNO:0200536 ! concentration of D3 vitamins in material entity

[Term]
id: CDNO:0200203
name: concentration of vitamin E in material entity
def: "The concentration of vitamin E when measured in some material entity." []
synonym: "material entity vitamin E concentration" EXACT []
xref: INFOODs:VITE
xref: INFOODs:VITE-
xref: INFOODs:VITEA
xref: USDA_fdc_id:1124
xref: USDA_fdc_id:1158
xref: USDA_fdc_id:2068
xref: USDA_nutrient_nbr:340
xref: USDA_nutrient_nbr:394
xref: USDA_nutrient_nbr:959
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200204
name: concentration of tocopherol in material entity
def: "The concentration of tocopherol when measured in some material entity." []
synonym: "material entity tocopherol concentration" EXACT []
xref: INFOODs:TOCPHT
xref: USDA_fdc_id:2055
is_a: CDNO:0200203 ! concentration of vitamin E in material entity

[Term]
id: CDNO:0200205
name: concentration of α-tocopherol in material entity
def: "The concentration of α-tocopherol when measured in some material entity." []
synonym: "material entity α-tocopherol concentration" EXACT []
xref: INFOODs:TOCPHA
xref: USDA_fdc_id:1109
xref: USDA_nutrient_nbr:323
is_a: CDNO:0200204 ! concentration of tocopherol in material entity

[Term]
id: CDNO:0200206
name: concentration of β-tocopherol in material entity
def: "The concentration of β-tocopherol when measured in some material entity." []
synonym: "material entity β-tocopherol concentration" EXACT []
xref: INFOODs:TOCPHB
xref: USDA_fdc_id:1125
xref: USDA_nutrient_nbr:341
is_a: CDNO:0200204 ! concentration of tocopherol in material entity

[Term]
id: CDNO:0200207
name: concentration of γ-tocopherol in material entity
def: "The concentration of γ-tocopherol when measured in some material entity." []
synonym: "material entity γ-tocopherol concentration" EXACT []
xref: INFOODs:TOCPHG
xref: USDA_fdc_id:1126
xref: USDA_nutrient_nbr:342
is_a: CDNO:0200204 ! concentration of tocopherol in material entity

[Term]
id: CDNO:0200208
name: concentration of δ-tocopherol in material entity
def: "The concentration of δ-tocopherol when measured in some material entity." []
synonym: "material entity δ-tocopherol concentration" EXACT []
xref: INFOODs:TOCPHD
xref: USDA_fdc_id:1127
xref: USDA_nutrient_nbr:343
is_a: CDNO:0200204 ! concentration of tocopherol in material entity

[Term]
id: CDNO:0200209
name: concentration of tocotrienol in material entity
def: "The concentration of tocotrienol when measured in some material entity." []
synonym: "material entity tocotrienol concentration" EXACT []
xref: INFOODs:TOCTRT
xref: USDA_fdc_id:2054
is_a: CDNO:0200203 ! concentration of vitamin E in material entity

[Term]
id: CDNO:0200210
name: concentration of α-tocotrienol in material entity
def: "The concentration of α-tocotrienol when measured in some material entity." []
synonym: "material entity α-tocotrienol concentration" EXACT []
xref: INFOODs:TOCTRA
xref: USDA_fdc_id:1128
xref: USDA_nutrient_nbr:344
is_a: CDNO:0200209 ! concentration of tocotrienol in material entity

[Term]
id: CDNO:0200211
name: concentration of β-tocotrienol in material entity
def: "The concentration of β-tocotrienol when measured in some material entity." []
synonym: "material entity β-tocotrienol concentration" EXACT []
xref: INFOODs:TOCTRB
xref: USDA_fdc_id:1129
xref: USDA_nutrient_nbr:345
is_a: CDNO:0200209 ! concentration of tocotrienol in material entity

[Term]
id: CDNO:0200212
name: concentration of γ-tocotrienol in material entity
def: "The concentration of γ-tocotrienol when measured in some material entity." []
synonym: "material entity γ-tocotrienol concentration" EXACT []
xref: INFOODs:TOCTRG
xref: USDA_fdc_id:1130
xref: USDA_nutrient_nbr:346
is_a: CDNO:0200209 ! concentration of tocotrienol in material entity

[Term]
id: CDNO:0200213
name: concentration of δ-tocotrienol in material entity
def: "The concentration of δ-tocotrienol when measured in some material entity." []
synonym: "material entity δ-tocotrienol concentration" EXACT []
xref: INFOODs:TOCTRD
xref: USDA_fdc_id:1131
xref: USDA_nutrient_nbr:347
is_a: CDNO:0200209 ! concentration of tocotrienol in material entity

[Term]
id: CDNO:0200214
name: concentration of vitamin K in material entity
def: "The concentration of vitamin K when measured in some material entity." []
synonym: "material entity vitamin K concentration" EXACT []
xref: INFOODs:VITK
xref: USDA_fdc_id:1183
xref: USDA_fdc_id:1184
xref: USDA_nutrient_nbr:428
xref: USDA_nutrient_nbr:429
is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity

[Term]
id: CDNO:0200215
name: concentration of plant secondary metabolite in material entity
def: "The concentration of plant secondary metabolite when measured in some material entity." []
synonym: "material entity plant secondary metabolite concentration" EXACT []
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200216
name: concentration of alkaloid in material entity
def: "The concentration of alkaloid when measured in some material entity." []
synonym: "material entity alkaloid concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200217
name: concentration of caffeine in material entity
def: "The concentration of caffeine when measured in some material entity." []
synonym: "material entity caffeine concentration" EXACT []
xref: INFOODs:CAFFN
xref: USDA_fdc_id:1057
xref: USDA_nutrient_nbr:262
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200218
name: concentration of mescaline in material entity
def: "The concentration of mescaline when measured in some material entity." []
synonym: "material entity mescaline concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200219
name: concentration of theobromine in material entity
def: "The concentration of theobromine when measured in some material entity." []
synonym: "material entity theobromine concentration" EXACT []
xref: INFOODs:THEBRN
xref: USDA_fdc_id:1058
xref: USDA_nutrient_nbr:263
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200220
name: concentration of phenols in material entity
def: "The concentration of phenols when measured in some material entity." []
synonym: "material entity phenols concentration" EXACT []
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200221
name: concentration of polyphenol in material entity
def: "The concentration of polyphenol when measured in some material entity." []
synonym: "material entity polyphenol concentration" EXACT []
xref: INFOODs:POLYPHENT
xref: USDA_fdc_id:1209
xref: USDA_nutrient_nbr:470
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200222
name: concentration of tannin in material entity
def: "The concentration of tannin when measured in some material entity." []
synonym: "material entity tannin concentration" EXACT []
xref: INFOODs:TAN
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200223
name: concentration of chlorogenic acid in material entity
def: "The concentration of chlorogenic acid when measured in some material entity." []
synonym: "material entity chlorogenic acid concentration" EXACT []
xref: INFOODs:CHLRAC
xref: USDA_fdc_id:1030
xref: USDA_nutrient_nbr:234
is_a: CDNO:0200243 ! concentration of caffeic acid in material entity

[Term]
id: CDNO:0200224
name: concentration of proanthocyanidin in material entity
def: "The concentration of proanthocyanidin when measured in some material entity." []
synonym: "material entity proanthocyanidin concentration" EXACT []
xref: INFOODs:PAPOLY
xref: INFOODs:TAN
is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200225
name: concentration of hydrolysable tannin in material entity
def: "The concentration of hydrolysable tannin when measured in some material entity." []
synonym: "material entity hydrolysable tannin concentration" EXACT []
xref: INFOODs:TAN
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200226
name: concentration of ellagitannin in material entity
def: "The concentration of ellagitannin when measured in some material entity." []
synonym: "material entity ellagitannin concentration" EXACT []
xref: INFOODs:ELLAC
is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity

[Term]
id: CDNO:0200227
name: concentration of gallotannin in material entity
def: "The concentration of gallotannin when measured in some material entity." []
synonym: "material entity gallotannin concentration" EXACT []
is_a: CDNO:0200225 ! concentration of hydrolysable tannin in material entity

[Term]
id: CDNO:0200228
name: concentration of phlorotannin in material entity
def: "The concentration of phlorotannin when measured in some material entity." []
synonym: "material entity phlorotannin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200229
name: concentration of catechol in material entity
def: "The concentration of catechol when measured in some material entity." []
synonym: "material entity catechol concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200230
name: concentration of phloroglucinol in material entity
def: "The concentration of phloroglucinol when measured in some material entity." []
synonym: "material entity phloroglucinol concentration" EXACT []
is_a: CDNO:0200228 ! concentration of phlorotannin in material entity

[Term]
id: CDNO:0200231
name: concentration of (−)-epigallocatechin 3-gallate in material entity
def: "The concentration of (−)-epigallocatechin 3-gallate when measured in some material entity." []
synonym: "material entity (−)-epigallocatechin 3-gallate concentration" EXACT []
xref: INFOODs:EPICATEGC
xref: USDA_fdc_id:1368
xref: USDA_nutrient_nbr:753
is_a: CDNO:0200221 ! concentration of polyphenol in material entity
is_a: CDNO:0200263 ! concentration of xanthones in material entity
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200232
name: concentration of phenolic acid in material entity
def: "The concentration of phenolic acid when measured in some material entity." []
synonym: "material entity phenolic acid concentration" EXACT []
xref: USDA_fdc_id:1208
xref: USDA_nutrient_nbr:469
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200233
name: concentration of gallic acid in material entity
def: "The concentration of gallic acid when measured in some material entity." []
synonym: "material entity gallic acid concentration" EXACT []
xref: INFOODs:GALLAC
xref: USDA_fdc_id:1035
xref: USDA_nutrient_nbr:239
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200234
name: concentration of hydroxybenzoic acid in material entity
def: "The concentration of hydroxybenzoic acid when measured in some material entity." []
synonym: "material entity hydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200232 ! concentration of phenolic acid in material entity

[Term]
id: CDNO:0200235
name: concentration of salicylic acid in material entity
def: "The concentration of salicylic acid when measured in some material entity." []
synonym: "material entity salicylic acid concentration" EXACT []
xref: INFOODs:SALAC
xref: USDA_fdc_id:1045
xref: USDA_nutrient_nbr:249
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200236
name: concentration of hydroquinone O-β-D-glucopyranoside in material entity
def: "The concentration of hydroquinone O-β-D-glucopyranoside when measured in some material entity." []
synonym: "material entity hydroquinone O-β-D-glucopyranoside concentration" EXACT []
is_a: CDNO:0200442 ! concentration of taurine in material entity

[Term]
id: CDNO:0200237
name: concentration of vanillic acid in material entity
def: "The concentration of vanillic acid when measured in some material entity." []
synonym: "material entity vanillic acid concentration" EXACT []
xref: INFOODs:VANAC
xref: USDA_fdc_id:1207
xref: USDA_nutrient_nbr:467
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200238
name: concentration of syringic acid in material entity
def: "The concentration of syringic acid when measured in some material entity." []
synonym: "material entity syringic acid concentration" EXACT []
xref: INFOODs:SYRAC
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200239
name: concentration of methyl ketone in material entity
def: "The concentration of methyl ketone when measured in some material entity." []
synonym: "material entity methyl ketone concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200240
name: concentration of acetophenone in material entity
def: "The concentration of acetophenone when measured in some material entity." []
synonym: "material entity acetophenone concentration" EXACT []
is_a: CDNO:0200239 ! concentration of methyl ketone in material entity

[Term]
id: CDNO:0200241
name: concentration of phenylacetic acid in material entity
def: "The concentration of phenylacetic acid when measured in some material entity." []
synonym: "material entity phenylacetic acid concentration" EXACT []
is_a: CDNO:0200232 ! concentration of phenolic acid in material entity

[Term]
id: CDNO:0200242
name: concentration of hydroxycinnamic acid in material entity
def: "The concentration of hydroxycinnamic acid when measured in some material entity." []
synonym: "material entity hydroxycinnamic acid concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200243
name: concentration of caffeic acid in material entity
def: "The concentration of caffeic acid when measured in some material entity." []
synonym: "material entity caffeic acid concentration" EXACT []
xref: INFOODs:CAFFAC
xref: USDA_fdc_id:1201
xref: USDA_nutrient_nbr:461
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200244
name: concentration of sinapic acid in material entity
def: "The concentration of sinapic acid when measured in some material entity." []
synonym: "material entity sinapic acid concentration" EXACT []
xref: INFOODs:SINPAC
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200245
name: concentration of chromones in material entity
def: "The concentration of chromones when measured in some material entity." []
synonym: "material entity chromones concentration" EXACT []
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200246
name: concentration of Chicoric acid in material entity
def: "The concentration of Chicoric acid when measured in some material entity." []
synonym: "material entity Chicoric acid concentration" EXACT []
is_a: CDNO:0200243 ! concentration of caffeic acid in material entity

[Term]
id: CDNO:0200247
name: concentration of coumaric acid in material entity
def: "The concentration of coumaric acid when measured in some material entity." []
synonym: "material entity coumaric acid concentration" EXACT []
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200248
name: concentration of 4-coumaric acid in material entity
def: "The concentration of 4-coumaric acid when measured in some material entity." []
synonym: "material entity 4-coumaric acid concentration" EXACT []
xref: INFOODs:PCHOUAC
is_a: CDNO:0200247 ! concentration of coumaric acid in material entity

[Term]
id: CDNO:0200249
name: concentration of 2-coumaric acid in material entity
def: "The concentration of 2-coumaric acid when measured in some material entity." []
synonym: "material entity 2-coumaric acid concentration" EXACT []
is_a: CDNO:0200247 ! concentration of coumaric acid in material entity

[Term]
id: CDNO:0200250
name: concentration of 3-coumaric acid in material entity
def: "The concentration of 3-coumaric acid when measured in some material entity." []
synonym: "material entity 3-coumaric acid concentration" EXACT []
is_a: CDNO:0200247 ! concentration of coumaric acid in material entity

[Term]
id: CDNO:0200251
name: concentration of ferulic acid in material entity
def: "The concentration of ferulic acid when measured in some material entity." []
synonym: "material entity ferulic acid concentration" EXACT []
xref: INFOODs:FERAC
xref: USDA_fdc_id:1204
xref: USDA_nutrient_nbr:464
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200252
name: concentration of scopoletin in material entity
def: "The concentration of scopoletin when measured in some material entity." []
synonym: "material entity scopoletin concentration" EXACT []
is_a: CDNO:0200901 ! concentration of coumarin in material entity

[Term]
id: CDNO:0200253
name: concentration of phenylpropane in material entity
def: "The concentration of phenylpropane when measured in some material entity." []
synonym: "material entity phenylpropane concentration" EXACT []
is_a: CDNO:0200242 ! concentration of hydroxycinnamic acid in material entity

[Term]
id: CDNO:0200254
name: concentration of naphthoquinone in material entity
def: "The concentration of naphthoquinone when measured in some material entity." []
synonym: "material entity naphthoquinone concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200255
name: concentration of 1,2-napthoquinone in material entity
def: "The concentration of 1,2-napthoquinone when measured in some material entity." []
synonym: "material entity 1,2-napthoquinone concentration" EXACT []
is_a: CDNO:0200254 ! concentration of naphthoquinone in material entity

[Term]
id: CDNO:0200256
name: concentration of 1,4-napthoquinone in material entity
def: "The concentration of 1,4-napthoquinone when measured in some material entity." []
synonym: "material entity 1,4-napthoquinone concentration" EXACT []
is_a: CDNO:0200254 ! concentration of naphthoquinone in material entity

[Term]
id: CDNO:0200257
name: concentration of juglone in material entity
def: "The concentration of juglone when measured in some material entity." []
synonym: "material entity juglone concentration" EXACT []
is_a: CDNO:0200256 ! concentration of 1,4-napthoquinone in material entity

[Term]
id: CDNO:0200258
name: concentration of stilbenoid in material entity
def: "The concentration of stilbenoid when measured in some material entity." []
synonym: "material entity stilbenoid concentration" EXACT []
is_a: CDNO:0200259 ! concentration of stilbene in material entity

[Term]
id: CDNO:0200259
name: concentration of stilbene in material entity
def: "The concentration of stilbene when measured in some material entity." []
synonym: "material entity stilbene concentration" EXACT []
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200260
name: concentration of anthraquinone in material entity
def: "The concentration of anthraquinone when measured in some material entity." []
synonym: "material entity anthraquinone concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200261
name: concentration of aglycone in material entity
def: "The concentration of aglycone when measured in some material entity." []
synonym: "material entity aglycone concentration" EXACT []
is_a: CDNO:0200260 ! concentration of anthraquinone in material entity

[Term]
id: CDNO:0200262
name: concentration of emodin in material entity
def: "The concentration of emodin when measured in some material entity." []
synonym: "material entity emodin concentration" EXACT []
is_a: CDNO:0200260 ! concentration of anthraquinone in material entity

[Term]
id: CDNO:0200263
name: concentration of xanthones in material entity
def: "The concentration of xanthones when measured in some material entity." []
synonym: "material entity xanthones concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200264
name: concentration of simple oxygenated xanthones in material entity
def: "The concentration of simple oxygenated xanthones when measured in some material entity." []
synonym: "material entity simple oxygenated xanthones concentration" EXACT []
is_a: CDNO:0200263 ! concentration of xanthones in material entity

[Term]
id: CDNO:0200265
name: concentration of xanthone glycoside in material entity
def: "The concentration of xanthone glycoside when measured in some material entity." []
synonym: "material entity xanthone glycoside concentration" EXACT []
is_a: CDNO:0200263 ! concentration of xanthones in material entity

[Term]
id: CDNO:0200266
name: concentration of prenylated and related xanthones in material entity
def: "The concentration of prenylated and related xanthones when measured in some material entity." []
synonym: "material entity prenylated and related xanthones concentration" EXACT []
is_a: CDNO:0200263 ! concentration of xanthones in material entity

[Term]
id: CDNO:0200267
name: concentration of xanthonolignoid in material entity
def: "The concentration of xanthonolignoid when measured in some material entity." []
synonym: "material entity xanthonolignoid concentration" EXACT []
is_a: CDNO:0200263 ! concentration of xanthones in material entity

[Term]
id: CDNO:0200268
name: concentration of flavonoids in material entity
def: "The concentration of flavonoids when measured in some material entity." []
synonym: "material entity flavonoids concentration" EXACT []
xref: INFOODs:FLAVD
xref: USDA_fdc_id:1347
xref: USDA_nutrient_nbr:729
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200269
name: concentration of flavonoid in material entity
def: "The concentration of flavonoid when measured in some material entity." []
synonym: "material entity flavonoid concentration" EXACT []
xref: INFOODs:FLAVD
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200270
name: concentration of malvidin in material entity
def: "The concentration of malvidin when measured in some material entity." []
synonym: "material entity malvidin concentration" EXACT []
xref: INFOODs:MALVIDIN
xref: USDA_fdc_id:1358
xref: USDA_nutrient_nbr:742
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200271
name: concentration of kaempferol in material entity
def: "The concentration of kaempferol when measured in some material entity." []
synonym: "material entity kaempferol concentration" EXACT []
xref: INFOODs:KAEMF
xref: USDA_fdc_id:1388
xref: USDA_nutrient_nbr:786
is_a: CDNO:0200826 ! concentration of flavonols in material entity

[Term]
id: CDNO:0200272
name: concentration of flavan in material entity
def: "The concentration of flavan when measured in some material entity." []
synonym: "material entity flavan concentration" EXACT []
xref: USDA_fdc_id:1362
xref: USDA_nutrient_nbr:747
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200273
name: concentration of flavanone in material entity
def: "The concentration of flavanone when measured in some material entity." []
synonym: "material entity flavanone concentration" EXACT []
xref: USDA_fdc_id:1372
xref: USDA_nutrient_nbr:757
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200274
name: concentration of 6-prenylnaringenin in material entity
def: "The concentration of 6-prenylnaringenin when measured in some material entity." []
synonym: "material entity 6-prenylnaringenin concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200275
name: concentration of sophoraflavanone B in material entity
def: "The concentration of sophoraflavanone B when measured in some material entity." []
synonym: "material entity sophoraflavanone B concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200276
name: concentration of eriocitrin in material entity
def: "The concentration of eriocitrin when measured in some material entity." []
synonym: "material entity eriocitrin concentration" EXACT []
is_a: CDNO:0200277 ! concentration of eriodictyol in material entity

[Term]
id: CDNO:0200277
name: concentration of eriodictyol in material entity
def: "The concentration of eriodictyol when measured in some material entity." []
synonym: "material entity eriodictyol concentration" EXACT []
xref: USDA_fdc_id:1373
xref: USDA_nutrient_nbr:758
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200278
name: concentration of hesperetin in material entity
def: "The concentration of hesperetin when measured in some material entity." []
synonym: "material entity hesperetin concentration" EXACT []
xref: INFOODs:HESPT
xref: USDA_fdc_id:1374
xref: USDA_nutrient_nbr:759
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200279
name: concentration of hesperidin in material entity
def: "The concentration of hesperidin when measured in some material entity." []
synonym: "material entity hesperidin concentration" EXACT []
xref: INFOODs:HESPD
is_a: CDNO:0200278 ! concentration of hesperetin in material entity

[Term]
id: CDNO:0200280
name: concentration of homoeriodictyol in material entity
def: "The concentration of homoeriodictyol when measured in some material entity." []
synonym: "material entity homoeriodictyol concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200281
name: concentration of 4'-methoxy-5,7-dihydroxyflavanone in material entity
def: "The concentration of 4'-methoxy-5,7-dihydroxyflavanone when measured in some material entity." []
synonym: "material entity 4'-methoxy-5,7-dihydroxyflavanone concentration" EXACT []
xref: USDA_fdc_id:1375
xref: USDA_nutrient_nbr:760
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200282
name: concentration of naringenin in material entity
def: "The concentration of naringenin when measured in some material entity." []
synonym: "material entity naringenin concentration" EXACT []
xref: INFOODs:NARING
xref: USDA_fdc_id:1377
xref: USDA_nutrient_nbr:762
is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity

[Term]
id: CDNO:0200283
name: concentration of naringin in material entity
def: "The concentration of naringin when measured in some material entity." []
synonym: "material entity naringin concentration" EXACT []
xref: INFOODs:NARIN
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200284
name: concentration of narirutin in material entity
def: "The concentration of narirutin when measured in some material entity." []
synonym: "material entity narirutin concentration" EXACT []
xref: INFOODs:NARIR
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200285
name: concentration of neoeriocitrin in material entity
def: "The concentration of neoeriocitrin when measured in some material entity." []
synonym: "material entity neoeriocitrin concentration" EXACT []
is_a: CDNO:0200277 ! concentration of eriodictyol in material entity

[Term]
id: CDNO:0200286
name: concentration of neohesperidin in material entity
def: "The concentration of neohesperidin when measured in some material entity." []
synonym: "material entity neohesperidin concentration" EXACT []
is_a: CDNO:0200278 ! concentration of hesperetin in material entity

[Term]
id: CDNO:0200287
name: concentration of pinocembrin in material entity
def: "The concentration of pinocembrin when measured in some material entity." []
synonym: "material entity pinocembrin concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200288
name: concentration of (2S)-poncirin in material entity
def: "The concentration of (2S)-poncirin when measured in some material entity." []
synonym: "material entity (2S)-poncirin concentration" EXACT []
is_a: CDNO:0200281 ! concentration of 4'-methoxy-5,7-dihydroxyflavanone in material entity

[Term]
id: CDNO:0200289
name: concentration of sakuranetin in material entity
def: "The concentration of sakuranetin when measured in some material entity." []
synonym: "material entity sakuranetin concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200290
name: concentration of flavone in material entity
def: "The concentration of flavone when measured in some material entity." []
synonym: "material entity flavone concentration" EXACT []
xref: USDA_fdc_id:1378
xref: USDA_nutrient_nbr:768
is_a: CDNO:0200794 ! concentration of flavones in material entity

[Term]
id: CDNO:0200291
name: concentration of 6-hydroxyluteolin in material entity
def: "The concentration of 6-hydroxyluteolin when measured in some material entity." []
synonym: "material entity 6-hydroxyluteolin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200292
name: concentration of 6-hydroxyluteolin 7-O-laminaribioside in material entity
def: "The concentration of 6-hydroxyluteolin 7-O-laminaribioside when measured in some material entity." []
synonym: "material entity 6-hydroxyluteolin 7-O-laminaribioside concentration" EXACT []
is_a: CDNO:0200291 ! concentration of 6-hydroxyluteolin in material entity

[Term]
id: CDNO:0200293
name: concentration of 4',7-dihydroxyflavone in material entity
def: "The concentration of 4',7-dihydroxyflavone when measured in some material entity." []
synonym: "material entity 4',7-dihydroxyflavone concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200294
name: concentration of apigenin in material entity
def: "The concentration of apigenin when measured in some material entity." []
synonym: "material entity apigenin concentration" EXACT []
xref: INFOODs:APIGEN
xref: USDA_fdc_id:1379
xref: USDA_nutrient_nbr:770
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200295
name: concentration of baicalein in material entity
def: "The concentration of baicalein when measured in some material entity." []
synonym: "material entity baicalein concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200296
name: concentration of chrysin in material entity
def: "The concentration of chrysin when measured in some material entity." []
synonym: "material entity chrysin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200297
name: concentration of cirsilineol in material entity
def: "The concentration of cirsilineol when measured in some material entity." []
synonym: "material entity cirsilineol concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200298
name: concentration of cirsimaritin in material entity
def: "The concentration of cirsimaritin when measured in some material entity." []
synonym: "material entity cirsimaritin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200299
name: concentration of diosmin in material entity
def: "The concentration of diosmin when measured in some material entity." []
synonym: "material entity diosmin concentration" EXACT []
is_a: CDNO:0200795 ! concentration of diosmetin in material entity

[Term]
id: CDNO:0200300
name: concentration of dihydromyricetin in material entity
def: "The concentration of dihydromyricetin when measured in some material entity." []
synonym: "material entity dihydromyricetin concentration" EXACT []
is_a: CDNO:0200849 ! concentration of flavanonol in material entity

[Term]
id: CDNO:0200301
name: concentration of eupatorin in material entity
def: "The concentration of eupatorin when measured in some material entity." []
synonym: "material entity eupatorin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200302
name: concentration of gardenin B in material entity
def: "The concentration of gardenin B when measured in some material entity." []
synonym: "material entity gardenin B concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200303
name: concentration of geraldone in material entity
def: "The concentration of geraldone when measured in some material entity." []
synonym: "material entity geraldone concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200304
name: concentration of hispidulin in material entity
def: "The concentration of hispidulin when measured in some material entity." []
synonym: "material entity hispidulin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200305
name: concentration of isovitexin in material entity
def: "The concentration of isovitexin when measured in some material entity." []
synonym: "material entity isovitexin concentration" EXACT []
is_a: CDNO:0200294 ! concentration of apigenin in material entity

[Term]
id: CDNO:0200306
name: concentration of jaceosidin in material entity
def: "The concentration of jaceosidin when measured in some material entity." []
synonym: "material entity jaceosidin concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200307
name: concentration of luteolin in material entity
def: "The concentration of luteolin when measured in some material entity." []
synonym: "material entity luteolin concentration" EXACT []
xref: INFOODs:LUTEOL
xref: USDA_fdc_id:1382
xref: USDA_nutrient_nbr:773
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200308
name: concentration of luteolin 7-O-β-D-glucoside(1−) in material entity
def: "The concentration of luteolin 7-O-β-D-glucoside(1−) when measured in some material entity." []
synonym: "material entity luteolin 7-O-β-D-glucoside(1−) concentration" EXACT []
is_a: CDNO:0200307 ! concentration of luteolin in material entity

[Term]
id: CDNO:0200309
name: concentration of myricitrin in material entity
def: "The concentration of myricitrin when measured in some material entity." []
synonym: "material entity myricitrin concentration" EXACT []
is_a: CDNO:0200796 ! concentration of myricetin in material entity

[Term]
id: CDNO:0200310
name: concentration of nobiletin in material entity
def: "The concentration of nobiletin when measured in some material entity." []
synonym: "material entity nobiletin concentration" EXACT []
xref: USDA_fdc_id:1383
xref: USDA_nutrient_nbr:781
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200311
name: concentration of quercetin in material entity
def: "The concentration of quercetin when measured in some material entity." []
synonym: "material entity quercetin concentration" EXACT []
xref: INFOODs:QUERCE
xref: USDA_fdc_id:1391
xref: USDA_nutrient_nbr:789
is_a: CDNO:0200826 ! concentration of flavonols in material entity

[Term]
id: CDNO:0200312
name: concentration of apigenin 7-O-neohesperidoside in material entity
def: "The concentration of apigenin 7-O-neohesperidoside when measured in some material entity." []
synonym: "material entity apigenin 7-O-neohesperidoside concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200313
name: concentration of scutellarein in material entity
def: "The concentration of scutellarein when measured in some material entity." []
synonym: "material entity scutellarein concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200314
name: concentration of sinensetin in material entity
def: "The concentration of sinensetin when measured in some material entity." []
synonym: "material entity sinensetin concentration" EXACT []
xref: USDA_fdc_id:1384
xref: USDA_nutrient_nbr:782
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200315
name: concentration of tangeretin in material entity
def: "The concentration of tangeretin when measured in some material entity." []
synonym: "material entity tangeretin concentration" EXACT []
xref: INFOODs:TANGER
xref: USDA_fdc_id:1385
xref: USDA_nutrient_nbr:783
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200316
name: concentration of vitexin in material entity
def: "The concentration of vitexin when measured in some material entity." []
synonym: "material entity vitexin concentration" EXACT []
is_a: CDNO:0200294 ! concentration of apigenin in material entity

[Term]
id: CDNO:0200317
name: concentration of dihydroflavonols in material entity
def: "The concentration of dihydroflavonols when measured in some material entity." []
synonym: "material entity dihydroflavonols concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200318
name: concentration of hydroxyflavan in material entity
def: "The concentration of hydroxyflavan when measured in some material entity." []
synonym: "material entity hydroxyflavan concentration" EXACT []
is_a: CDNO:0200272 ! concentration of flavan in material entity

[Term]
id: CDNO:0200319
name: concentration of catechin in material entity
def: "The concentration of catechin when measured in some material entity." []
synonym: "material entity catechin concentration" EXACT []
xref: INFOODs:CATEC
xref: INFOODs:CATECT
xref: USDA_fdc_id:1363
xref: USDA_fdc_id:1364
xref: USDA_nutrient_nbr:748
xref: USDA_nutrient_nbr:749
is_a: CDNO:0200318 ! concentration of hydroxyflavan in material entity

[Term]
id: CDNO:0200320
name: concentration of (+)-catechin 3-O-gallate in material entity
def: "The concentration of (+)-catechin 3-O-gallate when measured in some material entity." []
synonym: "material entity (+)-catechin 3-O-gallate concentration" EXACT []
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200321
name: concentration of (+)-gallocatechin in material entity
def: "The concentration of (+)-gallocatechin when measured in some material entity." []
synonym: "material entity (+)-gallocatechin concentration" EXACT []
xref: INFOODs:GALCATEGC
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200322
name: concentration of (-)-epicatechin in material entity
def: "The concentration of (-)-epicatechin when measured in some material entity." []
synonym: "material entity (-)-epicatechin concentration" EXACT []
xref: INFOODs:EPICATEC
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200323
name: concentration of (+)-epicatechin in material entity
def: "The concentration of (+)-epicatechin when measured in some material entity." []
synonym: "material entity (+)-epicatechin concentration" EXACT []
xref: INFOODs:EPICATEC
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200324
name: concentration of (-)-gallocatechin in material entity
def: "The concentration of (-)-gallocatechin when measured in some material entity." []
synonym: "material entity (-)-gallocatechin concentration" EXACT []
xref: INFOODs:GALCATEGC
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200325
name: concentration of (-)-epicatechin-3-O-gallate in material entity
def: "The concentration of (-)-epicatechin-3-O-gallate when measured in some material entity." []
synonym: "material entity (-)-epicatechin-3-O-gallate concentration" EXACT []
xref: INFOODs:EPICATECG3
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200326
name: concentration of (-)-epigallocatechin in material entity
def: "The concentration of (-)-epigallocatechin when measured in some material entity." []
synonym: "material entity (-)-epigallocatechin concentration" EXACT []
xref: INFOODs:EPICATEGC
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200327
name: concentration of 3'-O-methylepicatechin in material entity
def: "The concentration of 3'-O-methylepicatechin when measured in some material entity." []
synonym: "material entity 3'-O-methylepicatechin concentration" EXACT []
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200328
name: concentration of 4'-O-methylepigallocatechin-3-O-gallate in material entity
def: "The concentration of 4'-O-methylepigallocatechin-3-O-gallate when measured in some material entity." []
synonym: "material entity 4'-O-methylepigallocatechin-3-O-gallate concentration" EXACT []
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200329
name: concentration of 4'-O-methylepigallocatechin in material entity
def: "The concentration of 4'-O-methylepigallocatechin when measured in some material entity." []
synonym: "material entity 4'-O-methylepigallocatechin concentration" EXACT []
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200331
name: concentration of cinnamtannin A2 in material entity
def: "The concentration of cinnamtannin A2 when measured in some material entity." []
synonym: "material entity cinnamtannin A2 concentration" EXACT []
is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity

[Term]
id: CDNO:0200332
name: concentration of procyanidin in material entity
def: "The concentration of procyanidin when measured in some material entity." []
synonym: "material entity procyanidin concentration" EXACT []
xref: INFOODs:PROCYA
is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity

[Term]
id: CDNO:0200333
name: concentration of procyanidin B1 in material entity
def: "The concentration of procyanidin B1 when measured in some material entity." []
synonym: "material entity procyanidin B1 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200334
name: concentration of procyanidin B2 in material entity
def: "The concentration of procyanidin B2 when measured in some material entity." []
synonym: "material entity procyanidin B2 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200335
name: concentration of procyanidin B3 in material entity
def: "The concentration of procyanidin B3 when measured in some material entity." []
synonym: "material entity procyanidin B3 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200336
name: concentration of procyanidin B4 in material entity
def: "The concentration of procyanidin B4 when measured in some material entity." []
synonym: "material entity procyanidin B4 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200337
name: concentration of procyanidin B5 in material entity
def: "The concentration of procyanidin B5 when measured in some material entity." []
synonym: "material entity procyanidin B5 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200338
name: concentration of procyanidin B6 in material entity
def: "The concentration of procyanidin B6 when measured in some material entity." []
synonym: "material entity procyanidin B6 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200339
name: concentration of procyanidin C1 in material entity
def: "The concentration of procyanidin C1 when measured in some material entity." []
synonym: "material entity procyanidin C1 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200340
name: concentration of procyanidin C2 in material entity
def: "The concentration of procyanidin C2 when measured in some material entity." []
synonym: "material entity procyanidin C2 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200341
name: concentration of theaflavin in material entity
def: "The concentration of theaflavin when measured in some material entity." []
synonym: "material entity theaflavin concentration" EXACT []
xref: USDA_fdc_id:1370
xref: USDA_nutrient_nbr:755
is_a: CDNO:0200224 ! concentration of proanthocyanidin in material entity

[Term]
id: CDNO:0200342
name: concentration of peltogynoid in material entity
def: "The concentration of peltogynoid when measured in some material entity." []
synonym: "material entity peltogynoid concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200343
name: concentration of dihydrochalcones in material entity
def: "The concentration of dihydrochalcones when measured in some material entity." []
synonym: "material entity dihydrochalcones concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200344
name: concentration of 3-hydroxyphloretin 2'-O-xylosylglucoside in material entity
def: "The concentration of 3-hydroxyphloretin 2'-O-xylosylglucoside when measured in some material entity." []
synonym: "material entity 3-hydroxyphloretin 2'-O-xylosylglucoside concentration" EXACT []
is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity

[Term]
id: CDNO:0200345
name: concentration of phloretin in material entity
def: "The concentration of phloretin when measured in some material entity." []
synonym: "material entity phloretin concentration" EXACT []
is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity

[Term]
id: CDNO:0200346
name: concentration of phlorizin in material entity
def: "The concentration of phlorizin when measured in some material entity." []
synonym: "material entity phlorizin concentration" EXACT []
is_a: CDNO:0200343 ! concentration of dihydrochalcones in material entity

[Term]
id: CDNO:0200347
name: concentration of chalcones in material entity
def: "The concentration of chalcones when measured in some material entity." []
synonym: "material entity chalcones concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200348
name: concentration of butein in material entity
def: "The concentration of butein when measured in some material entity." []
synonym: "material entity butein concentration" EXACT []
is_a: CDNO:0200347 ! concentration of chalcones in material entity

[Term]
id: CDNO:0200349
name: concentration of xanthohumol in material entity
def: "The concentration of xanthohumol when measured in some material entity." []
synonym: "material entity xanthohumol concentration" EXACT []
is_a: CDNO:0200347 ! concentration of chalcones in material entity

[Term]
id: CDNO:0200350
name: concentration of aurone in material entity
def: "The concentration of aurone when measured in some material entity." []
synonym: "material entity aurone concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200351
name: concentration of anthocyanidin in material entity
def: "The concentration of anthocyanidin when measured in some material entity." []
synonym: "material entity anthocyanidin concentration" EXACT []
xref: INFOODs:ANTCYAN
xref: USDA_fdc_id:1348
xref: USDA_nutrient_nbr:730
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200352
name: concentration of cyanidin cation in material entity
def: "The concentration of cyanidin cation when measured in some material entity." []
synonym: "material entity cyanidin cation concentration" EXACT []
xref: INFOODs:CYAD
xref: USDA_fdc_id:1349
xref: USDA_nutrient_nbr:731
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200353
name: concentration of cyanidin 3-O-β-D-galactoside in material entity
def: "The concentration of cyanidin 3-O-β-D-galactoside when measured in some material entity." []
synonym: "material entity cyanidin 3-O-β-D-galactoside concentration" EXACT []
is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200354
name: concentration of cyanidin 3-O-rutinoside in material entity
def: "The concentration of cyanidin 3-O-rutinoside when measured in some material entity." []
synonym: "material entity cyanidin 3-O-rutinoside concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200355
name: concentration of cyanidin 3-O-β-D-sambubioside in material entity
def: "The concentration of cyanidin 3-O-β-D-sambubioside when measured in some material entity." []
synonym: "material entity cyanidin 3-O-β-D-sambubioside concentration" EXACT []
is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200356
name: concentration of Cyanidin 3-O-sophoroside in material entity
def: "The concentration of Cyanidin 3-O-sophoroside when measured in some material entity." []
synonym: "material entity Cyanidin 3-O-sophoroside concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200357
name: concentration of isopeonidin 3-rutinoside in material entity
def: "The concentration of isopeonidin 3-rutinoside when measured in some material entity." []
synonym: "material entity isopeonidin 3-rutinoside concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity
is_a: CDNO:0200846 ! concentration of peonidin in material entity

[Term]
id: CDNO:0200358
name: concentration of pelargonidin in material entity
def: "The concentration of pelargonidin when measured in some material entity." []
synonym: "material entity pelargonidin concentration" EXACT []
xref: USDA_fdc_id:1359
xref: USDA_nutrient_nbr:743
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200359
name: concentration of pelargonidin 3-O-rutinoside in material entity
def: "The concentration of pelargonidin 3-O-rutinoside when measured in some material entity." []
synonym: "material entity pelargonidin 3-O-rutinoside concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200360
name: concentration of anthocyanin in material entity
def: "The concentration of anthocyanin when measured in some material entity." []
synonym: "material entity anthocyanin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200361
name: concentration of anthocyanin chlorides in material entity
def: "The concentration of anthocyanin chlorides when measured in some material entity." []
synonym: "material entity anthocyanin chlorides concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200362
name: concentration of cyanidin 3-O-β-D-galactoside chloride in material entity
def: "The concentration of cyanidin 3-O-β-D-galactoside chloride when measured in some material entity." []
synonym: "material entity cyanidin 3-O-β-D-galactoside chloride concentration" EXACT []
is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity

[Term]
id: CDNO:0200363
name: concentration of cyanidin 3-O-rutinoside chloride in material entity
def: "The concentration of cyanidin 3-O-rutinoside chloride when measured in some material entity." []
synonym: "material entity cyanidin 3-O-rutinoside chloride concentration" EXACT []
is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity

[Term]
id: CDNO:0200364
name: concentration of cyanin chloride in material entity
def: "The concentration of cyanin chloride when measured in some material entity." []
synonym: "material entity cyanin chloride concentration" EXACT []
is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity

[Term]
id: CDNO:0200365
name: concentration of pelargonidin 3-O-β-D-glucoside chloride in material entity
def: "The concentration of pelargonidin 3-O-β-D-glucoside chloride when measured in some material entity." []
synonym: "material entity pelargonidin 3-O-β-D-glucoside chloride concentration" EXACT []
is_a: CDNO:0200361 ! concentration of anthocyanin chlorides in material entity

[Term]
id: CDNO:0200366
name: concentration of β-D-glucoside in material entity
def: "The concentration of β-D-glucoside when measured in some material entity." []
synonym: "material entity β-D-glucoside concentration" EXACT []
is_a: CDNO:0200360 ! concentration of anthocyanin in material entity

[Term]
id: CDNO:0200367
name: concentration of delphinidin 3-O-β-D-glucoside in material entity
def: "The concentration of delphinidin 3-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity delphinidin 3-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200845 ! concentration of delphinidin in material entity

[Term]
id: CDNO:0200368
name: concentration of petunidin 3-O-β-D-glucoside in material entity
def: "The concentration of petunidin 3-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity petunidin 3-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200834 ! concentration of petunidin in material entity

[Term]
id: CDNO:0200369
name: concentration of malvidin 3-O-β-D-glucoside in material entity
def: "The concentration of malvidin 3-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity malvidin 3-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity

[Term]
id: CDNO:0200370
name: concentration of isoflavonoid in material entity
def: "The concentration of isoflavonoid when measured in some material entity." []
synonym: "material entity isoflavonoid concentration" EXACT []
xref: INFOODs:ISOFLVND
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200371
name: concentration of isoflavans in material entity
def: "The concentration of isoflavans when measured in some material entity." []
synonym: "material entity isoflavans concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200372
name: concentration of isoflavanone in material entity
def: "The concentration of isoflavanone when measured in some material entity." []
synonym: "material entity isoflavanone concentration" EXACT []
is_a: CDNO:0200371 ! concentration of isoflavans in material entity

[Term]
id: CDNO:0200373
name: concentration of isoflavones in material entity
def: "The concentration of isoflavones when measured in some material entity." []
synonym: "material entity isoflavones concentration" EXACT []
xref: USDA_fdc_id:1343
xref: USDA_nutrient_nbr:713
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200374
name: concentration of hydroxyisoflavone in material entity
def: "The concentration of hydroxyisoflavone when measured in some material entity." []
synonym: "material entity hydroxyisoflavone concentration" EXACT []
is_a: CDNO:0200373 ! concentration of isoflavones in material entity

[Term]
id: CDNO:0200375
name: concentration of daidzein in material entity
def: "The concentration of daidzein when measured in some material entity." []
synonym: "material entity daidzein concentration" EXACT []
xref: INFOODs:DDZEIN
xref: USDA_fdc_id:1340
xref: USDA_nutrient_nbr:710
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200376
name: concentration of genistein in material entity
def: "The concentration of genistein when measured in some material entity." []
synonym: "material entity genistein concentration" EXACT []
xref: INFOODs:GNSTEIN
xref: USDA_fdc_id:1341
xref: USDA_nutrient_nbr:711
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200377
name: concentration of glycitein in material entity
def: "The concentration of glycitein when measured in some material entity." []
synonym: "material entity glycitein concentration" EXACT []
xref: INFOODs:GLYCTEIN
xref: USDA_fdc_id:1342
xref: USDA_nutrient_nbr:712
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200378
name: concentration of glucoside in material entity
def: "The concentration of glucoside when measured in some material entity." []
synonym: "material entity glucoside concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200379
name: concentration of daidzein 7-O-β-D-glucoside in material entity
def: "The concentration of daidzein 7-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity daidzein 7-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200375 ! concentration of daidzein in material entity

[Term]
id: CDNO:0200380
name: concentration of genistein 7-O-β-D-glucoside in material entity
def: "The concentration of genistein 7-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity genistein 7-O-β-D-glucoside concentration" EXACT []
xref: INFOODs:GNSTIN
is_a: CDNO:0200376 ! concentration of genistein in material entity

[Term]
id: CDNO:0200381
name: concentration of glycitin in material entity
def: "The concentration of glycitin when measured in some material entity." []
synonym: "material entity glycitin concentration" EXACT []
xref: INFOODs:GLYCTN
xref: USDA_fdc_id:2051
xref: USDA_nutrient_nbr:719
is_a: CDNO:0200377 ! concentration of glycitein in material entity

[Term]
id: CDNO:0200382
name: concentration of glycosyloxyisoflavone in material entity
def: "The concentration of glycosyloxyisoflavone when measured in some material entity." []
synonym: "material entity glycosyloxyisoflavone concentration" EXACT []
is_a: CDNO:0200373 ! concentration of isoflavones in material entity

[Term]
id: CDNO:0200383
name: concentration of malonyldaidzin in material entity
def: "The concentration of malonyldaidzin when measured in some material entity." []
synonym: "material entity malonyldaidzin concentration" EXACT []
xref: INFOODs:DAIDZNM
is_a: CDNO:0200375 ! concentration of daidzein in material entity

[Term]
id: CDNO:0200384
name: concentration of malonylgenistin in material entity
def: "The concentration of malonylgenistin when measured in some material entity." []
synonym: "material entity malonylgenistin concentration" EXACT []
xref: INFOODs:GNSTINM
is_a: CDNO:0200376 ! concentration of genistein in material entity

[Term]
id: CDNO:0200385
name: concentration of malonylglycitin in material entity
def: "The concentration of malonylglycitin when measured in some material entity." []
synonym: "material entity malonylglycitin concentration" EXACT []
xref: INFOODs:GLYCTNM
is_a: CDNO:0200377 ! concentration of glycitein in material entity

[Term]
id: CDNO:0200386
name: concentration of glycitein 7-(6-O-acetyl-β-D-glucoside) in material entity
def: "The concentration of glycitein 7-(6-O-acetyl-β-D-glucoside) when measured in some material entity." []
synonym: "material entity glycitein 7-(6-O-acetyl-β-D-glucoside) concentration" EXACT []
xref: INFOODs:GLYCTNA
is_a: CDNO:0200377 ! concentration of glycitein in material entity

[Term]
id: CDNO:0200387
name: concentration of rotenoid in material entity
def: "The concentration of rotenoid when measured in some material entity." []
synonym: "material entity rotenoid concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200388
name: concentration of coumestans in material entity
def: "The concentration of coumestans when measured in some material entity." []
synonym: "material entity coumestans concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200389
name: concentration of coumestan in material entity
def: "The concentration of coumestan when measured in some material entity." []
synonym: "material entity coumestan concentration" EXACT []
is_a: CDNO:0200388 ! concentration of coumestans in material entity

[Term]
id: CDNO:0200390
name: concentration of coumestrol in material entity
def: "The concentration of coumestrol when measured in some material entity." []
synonym: "material entity coumestrol concentration" EXACT []
xref: INFOODs:COUMEST
xref: USDA_fdc_id:1346
xref: USDA_nutrient_nbr:716
is_a: CDNO:0200388 ! concentration of coumestans in material entity

[Term]
id: CDNO:0200391
name: concentration of 3-arylcoumarin in material entity
def: "The concentration of 3-arylcoumarin when measured in some material entity." []
synonym: "material entity 3-arylcoumarin concentration" EXACT []
is_a: CDNO:0200901 ! concentration of coumarin in material entity

[Term]
id: CDNO:0200392
name: concentration of pterocarpans in material entity
def: "The concentration of pterocarpans when measured in some material entity." []
synonym: "material entity pterocarpans concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200393
name: concentration of pterocarpan in material entity
def: "The concentration of pterocarpan when measured in some material entity." []
synonym: "material entity pterocarpan concentration" EXACT []
is_a: CDNO:0200392 ! concentration of pterocarpans in material entity

[Term]
id: CDNO:0200394
name: concentration of (_)-phaseolin in material entity
def: "The concentration of (_)-phaseolin when measured in some material entity." []
synonym: "material entity (_)-phaseolin concentration" EXACT []
is_a: CDNO:0200392 ! concentration of pterocarpans in material entity

[Term]
id: CDNO:0200395
name: concentration of (+)-pisatin in material entity
def: "The concentration of (+)-pisatin when measured in some material entity." []
synonym: "material entity (+)-pisatin concentration" EXACT []
is_a: CDNO:0200392 ! concentration of pterocarpans in material entity

[Term]
id: CDNO:0200396
name: concentration of neoflavonoid in material entity
def: "The concentration of neoflavonoid when measured in some material entity." []
synonym: "material entity neoflavonoid concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200397
name: concentration of biflavonoid in material entity
def: "The concentration of biflavonoid when measured in some material entity." []
synonym: "material entity biflavonoid concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200398
name: concentration of phenylpropanoid in material entity
def: "The concentration of phenylpropanoid when measured in some material entity." []
synonym: "material entity phenylpropanoid concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200399
name: concentration of lignan in material entity
def: "The concentration of lignan when measured in some material entity." []
synonym: "material entity lignan concentration" EXACT []
xref: INFOODs:LIGNANS
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200400
name: concentration of 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one in material entity
def: "The concentration of 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one when measured in some material entity." []
synonym: "material entity 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one concentration" EXACT []
is_a: CDNO:0200399 ! concentration of lignan in material entity

[Term]
id: CDNO:0200401
name: concentration of neolignan in material entity
def: "The concentration of neolignan when measured in some material entity." []
synonym: "material entity neolignan concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200402
name: concentration of lignin in material entity
def: "The concentration of lignin when measured in some material entity." []
synonym: "material entity lignin concentration" EXACT []
xref: INFOODs:LIGN
xref: USDA_fdc_id:1080
xref: USDA_nutrient_nbr:292
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200403
name: concentration of Melanin in material entity
def: "The concentration of Melanin when measured in some material entity." []
synonym: "material entity Melanin concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200404
name: concentration of catechol melanin in material entity
def: "The concentration of catechol melanin when measured in some material entity." []
synonym: "material entity catechol melanin concentration" EXACT []
is_a: CDNO:0200403 ! concentration of Melanin in material entity

[Term]
id: CDNO:0200405
name: concentration of allomelanin in material entity
def: "The concentration of allomelanin when measured in some material entity." []
synonym: "material entity allomelanin concentration" EXACT []
is_a: CDNO:0200404 ! concentration of catechol melanin in material entity

[Term]
id: CDNO:0200406
name: concentration of terpenoid in material entity
def: "The concentration of terpenoid when measured in some material entity." []
synonym: "material entity terpenoid concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity
is_a: CDNO:0200520 ! concentration of isoprenoid in material entity

[Term]
id: CDNO:0200407
name: concentration of monoterpenoid in material entity
def: "The concentration of monoterpenoid when measured in some material entity." []
synonym: "material entity monoterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200408
name: concentration of sesquiterpenoid in material entity
def: "The concentration of sesquiterpenoid when measured in some material entity." []
synonym: "material entity sesquiterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200409
name: concentration of diterpenoid in material entity
def: "The concentration of diterpenoid when measured in some material entity." []
synonym: "material entity diterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200410
name: concentration of xanthophyll in material entity
def: "The concentration of xanthophyll when measured in some material entity." []
synonym: "material entity xanthophyll concentration" EXACT []
is_a: CDNO:0200196 ! concentration of carotenoid in material entity

[Term]
id: CDNO:0200411
name: concentration of zeaxanthin in material entity
def: "The concentration of zeaxanthin when measured in some material entity." []
synonym: "material entity zeaxanthin concentration" EXACT []
xref: INFOODs:ZEA
xref: USDA_fdc_id:1119
xref: USDA_nutrient_nbr:338.2
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200412
name: concentration of α-cryptoxanthin in material entity
def: "The concentration of α-cryptoxanthin when measured in some material entity." []
synonym: "material entity α-cryptoxanthin concentration" EXACT []
xref: INFOODs:CRYPXA
xref: USDA_fdc_id:2032
xref: USDA_nutrient_nbr:335
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200413
name: concentration of β-cryptoxanthin in material entity
def: "The concentration of β-cryptoxanthin when measured in some material entity." []
synonym: "material entity β-cryptoxanthin concentration" EXACT []
xref: USDA_fdc_id:1120
xref: USDA_nutrient_nbr:334
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200414
name: concentration of lutein in material entity
def: "The concentration of lutein when measured in some material entity." []
synonym: "material entity lutein concentration" EXACT []
xref: INFOODs:LUTN
xref: USDA_fdc_id:1121
xref: USDA_nutrient_nbr:338.1
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200415
name: concentration of phytoene in material entity
def: "The concentration of phytoene when measured in some material entity." []
synonym: "material entity phytoene concentration" EXACT []
xref: USDA_fdc_id:1116
xref: USDA_nutrient_nbr:330
is_a: CDNO:0200523 ! concentration of carotene in material entity

[Term]
id: CDNO:0200416
name: concentration of neoxanthin in material entity
def: "The concentration of neoxanthin when measured in some material entity." []
synonym: "material entity neoxanthin concentration" EXACT []
xref: INFOODs:NEOX
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200417
name: concentration of violaxanthin in material entity
def: "The concentration of violaxanthin when measured in some material entity." []
synonym: "material entity violaxanthin concentration" EXACT []
xref: INFOODs:VIOLX
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200418
name: concentration of lycopene in material entity
def: "The concentration of lycopene when measured in some material entity." []
synonym: "material entity lycopene concentration" EXACT []
xref: INFOODs:LYCPN
xref: USDA_fdc_id:1122
xref: USDA_nutrient_nbr:337
is_a: CDNO:0200523 ! concentration of carotene in material entity

[Term]
id: CDNO:0200419
name: concentration of 7,7',9,9'-tetra-cis-lycopene in material entity
def: "The concentration of 7,7',9,9'-tetra-cis-lycopene when measured in some material entity." []
synonym: "material entity 7,7',9,9'-tetra-cis-lycopene concentration" EXACT []
xref: USDA_fdc_id:1160
xref: USDA_nutrient_nbr:337.1
is_a: CDNO:0200418 ! concentration of lycopene in material entity

[Term]
id: CDNO:0200420
name: concentration of retinol in material entity
def: "The concentration of retinol when measured in some material entity." []
synonym: "material entity retinol concentration" EXACT []
xref: INFOODs:RETOL
xref: USDA_fdc_id:1105
xref: USDA_nutrient_nbr:319
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200421
name: concentration of triterpenoid in material entity
def: "The concentration of triterpenoid when measured in some material entity." []
synonym: "material entity triterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200422
name: concentration of organic acid in material entity
def: "The concentration of organic acid when measured in some material entity." []
synonym: "material entity organic acid concentration" EXACT []
xref: INFOODs:OA
xref: USDA_fdc_id:1025
xref: USDA_nutrient_nbr:229
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200423
name: concentration of acetic acid in material entity
def: "The concentration of acetic acid when measured in some material entity." []
synonym: "material entity acetic acid concentration" EXACT []
xref: INFOODs:ACEAC
xref: USDA_fdc_id:1026
xref: USDA_nutrient_nbr:230
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200424
name: concentration of citric acid in material entity
def: "The concentration of citric acid when measured in some material entity." []
synonym: "material entity citric acid concentration" EXACT []
xref: INFOODs:CITAC
xref: USDA_fdc_id:1032
xref: USDA_nutrient_nbr:236
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200425
name: concentration of 2-hydroxypropanoic acid in material entity
def: "The concentration of 2-hydroxypropanoic acid when measured in some material entity." []
synonym: "material entity 2-hydroxypropanoic acid concentration" EXACT []
xref: INFOODs:LACAC
xref: USDA_fdc_id:1038
xref: USDA_nutrient_nbr:243
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200426
name: concentration of (R)-lactic acid in material entity
def: "The concentration of (R)-lactic acid when measured in some material entity." []
synonym: "material entity (R)-lactic acid concentration" EXACT []
xref: INFOODs:LACACD
xref: USDA_fdc_id:1038
xref: USDA_nutrient_nbr:244
is_a: CDNO:0200425 ! concentration of 2-hydroxypropanoic acid in material entity

[Term]
id: CDNO:0200427
name: concentration of (S)-lactic acid in material entity
def: "The concentration of (S)-lactic acid when measured in some material entity." []
synonym: "material entity (S)-lactic acid concentration" EXACT []
xref: INFOODs:LACACL
xref: USDA_fdc_id:1038
xref: USDA_nutrient_nbr:245
is_a: CDNO:0200425 ! concentration of 2-hydroxypropanoic acid in material entity

[Term]
id: CDNO:0200428
name: concentration of malic acid in material entity
def: "The concentration of malic acid when measured in some material entity." []
synonym: "material entity malic acid concentration" EXACT []
xref: INFOODs:MALAC
xref: USDA_fdc_id:1039
xref: USDA_nutrient_nbr:243
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200429
name: concentration of malonic acid in material entity
def: "The concentration of malonic acid when measured in some material entity." []
synonym: "material entity malonic acid concentration" EXACT []
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200430
name: concentration of ascorbic acid in material entity
def: "The concentration of ascorbic acid when measured in some material entity." []
synonym: "material entity ascorbic acid concentration" EXACT []
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200431
name: concentration of L-dehydroascorbic acid in material entity
def: "The concentration of L-dehydroascorbic acid when measured in some material entity." []
synonym: "material entity L-dehydroascorbic acid concentration" EXACT []
is_a: CDNO:0200430 ! concentration of ascorbic acid in material entity

[Term]
id: CDNO:0200432
name: concentration of oxalic acid in material entity
def: "The concentration of oxalic acid when measured in some material entity." []
synonym: "material entity oxalic acid concentration" EXACT []
xref: INFOODs:OXALAC
xref: USDA_fdc_id:1041
xref: USDA_nutrient_nbr:245
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200433
name: concentration of myo-inositol hexakisphosphate in material entity
def: "The concentration of myo-inositol hexakisphosphate when measured in some material entity." []
synonym: "material entity myo-inositol hexakisphosphate concentration" EXACT []
xref: INFOODs:IP6
is_a: CDNO:0200422 ! concentration of organic acid in material entity
is_a: CDNO:0200441 ! concentration of inositol in material entity
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200434
name: concentration of quinic acid in material entity
def: "The concentration of quinic acid when measured in some material entity." []
synonym: "material entity quinic acid concentration" EXACT []
xref: INFOODs:QUINAC
xref: USDA_fdc_id:1044
xref: USDA_nutrient_nbr:248
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200435
name: concentration of pyruvic acid in material entity
def: "The concentration of pyruvic acid when measured in some material entity." []
synonym: "material entity pyruvic acid concentration" EXACT []
xref: INFOODs:PYRAC
xref: USDA_fdc_id:1043
xref: USDA_nutrient_nbr:247
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200436
name: concentration of shikimic acid in material entity
def: "The concentration of shikimic acid when measured in some material entity." []
synonym: "material entity shikimic acid concentration" EXACT []
xref: INFOODs:SHIKAC
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200437
name: concentration of succinic acid in material entity
def: "The concentration of succinic acid when measured in some material entity." []
synonym: "material entity succinic acid concentration" EXACT []
xref: INFOODs:SUCAC
xref: USDA_fdc_id:1046
xref: USDA_nutrient_nbr:250
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200438
name: concentration of tartaric acid in material entity
def: "The concentration of tartaric acid when measured in some material entity." []
synonym: "material entity tartaric acid concentration" EXACT []
xref: INFOODs:TARAC
xref: USDA_fdc_id:1047
xref: USDA_fdc_id:1048
xref: USDA_nutrient_nbr:251
xref: USDA_nutrient_nbr:252
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200439
name: concentration of isocitric acid in material entity
def: "The concentration of isocitric acid when measured in some material entity." []
synonym: "material entity isocitric acid concentration" EXACT []
xref: INFOODs:ISOCAC
xref: USDA_fdc_id:1037
xref: USDA_nutrient_nbr:241
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200440
name: concentration of oxaloacetic acid in material entity
def: "The concentration of oxaloacetic acid when measured in some material entity." []
synonym: "material entity oxaloacetic acid concentration" EXACT []
xref: INFOODs:OXACAC
xref: USDA_fdc_id:1040
xref: USDA_nutrient_nbr:244
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0200441
name: concentration of inositol in material entity
def: "The concentration of inositol when measured in some material entity." []
synonym: "material entity inositol concentration" EXACT []
xref: INFOODs:INOTL
xref: USDA_fdc_id:1181
xref: USDA_nutrient_nbr:422
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200442
name: concentration of taurine in material entity
def: "The concentration of taurine when measured in some material entity." []
synonym: "material entity taurine concentration" EXACT []
xref: USDA_fdc_id:1234
xref: USDA_nutrient_nbr:529
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200443
name: concentration of glycine betaine in material entity
def: "The concentration of glycine betaine when measured in some material entity." []
synonym: "material entity glycine betaine concentration" EXACT []
xref: INFOODs:BETN
is_a: CDNO:0200054 ! concentration of glycine in material entity

[Term]
id: CDNO:0200444
name: concentration of polyol in material entity
def: "The concentration of polyol when measured in some material entity." []
synonym: "material entity polyol concentration" EXACT []
xref: INFOODs:POLYL
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity
is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity

[Term]
id: CDNO:0200445
name: concentration of mannitol in material entity
def: "The concentration of mannitol when measured in some material entity." []
synonym: "material entity mannitol concentration" EXACT []
xref: INFOODs:MANTL
xref: USDA_fdc_id:1055
xref: USDA_nutrient_nbr:260
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200446
name: concentration of xylitol in material entity
def: "The concentration of xylitol when measured in some material entity." []
synonym: "material entity xylitol concentration" EXACT []
xref: INFOODs:XYLTL
xref: USDA_fdc_id:1078
xref: USDA_nutrient_nbr:290
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200447
name: concentration of glucitol in material entity
def: "The concentration of glucitol when measured in some material entity." []
synonym: "material entity glucitol concentration" EXACT []
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200448
name: concentration of choline in material entity
def: "The concentration of choline when measured in some material entity." []
synonym: "material entity choline concentration" EXACT []
xref: INFOODs:CHOLN
xref: INFOODs:CHOLNF
xref: USDA_fdc_id:1180
xref: USDA_fdc_id:1194
xref: USDA_nutrient_nbr:421
xref: USDA_nutrient_nbr:450
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0200449
name: concentration of polyunsaturated fatty acid in material entity
def: "The concentration of polyunsaturated fatty acid when measured in some material entity." []
synonym: "material entity polyunsaturated fatty acid concentration" EXACT []
xref: INFOODs:FAPU
xref: INFOODs:FAPULC
xref: USDA_fdc_id:1293
xref: USDA_nutrient_nbr:646
is_a: CDNO:0200465 ! concentration of fatty acid in material entity

[Term]
id: CDNO:0200450
name: concentration of glucomannan in material entity
def: "The concentration of glucomannan when measured in some material entity." []
synonym: "material entity glucomannan concentration" EXACT []
xref: INFOODs:GLUMN
xref: INFOODs:GLUMNM
is_a: CDNO:0200010 ! concentration of hemicellulose in material entity

[Term]
id: CDNO:0200451
name: concentration of glycerol in material entity
def: "The concentration of glycerol when measured in some material entity." []
synonym: "material entity glycerol concentration" EXACT []
xref: INFOODs:GLYRL
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200452
name: concentration of triglyceride in material entity
def: "The concentration of triglyceride when measured in some material entity." []
synonym: "material entity triglyceride concentration" EXACT []
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200453
name: concentration of xyloglucan in material entity
def: "The concentration of xyloglucan when measured in some material entity." []
synonym: "material entity xyloglucan concentration" EXACT []
is_a: CDNO:0200010 ! concentration of hemicellulose in material entity

[Term]
id: CDNO:0200454
name: concentration of arabinan in material entity
def: "The concentration of arabinan when measured in some material entity." []
synonym: "material entity arabinan concentration" EXACT []
xref: INFOODs:ARAN
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200455
name: concentration of galacturonan in material entity
def: "The concentration of galacturonan when measured in some material entity." []
synonym: "material entity galacturonan concentration" EXACT []
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200456
name: concentration of monounsaturated fatty acid in material entity
def: "The concentration of monounsaturated fatty acid when measured in some material entity." []
synonym: "material entity monounsaturated fatty acid concentration" EXACT []
xref: USDA_fdc_id:1292
xref: USDA_nutrient_nbr:645
is_a: CDNO:0200465 ! concentration of fatty acid in material entity

[Term]
id: CDNO:0200457
name: concentration of rhamnogalacturonan in material entity
def: "The concentration of rhamnogalacturonan when measured in some material entity." []
synonym: "material entity rhamnogalacturonan concentration" EXACT []
is_a: CDNO:0200455 ! concentration of galacturonan in material entity

[Term]
id: CDNO:0200458
name: concentration of saturated fatty acid in material entity
def: "The concentration of saturated fatty acid when measured in some material entity." []
synonym: "material entity saturated fatty acid concentration" EXACT []
xref: INFOODs:FASAT
xref: USDA_fdc_id:1258
xref: USDA_nutrient_nbr:606
is_a: CDNO:0200465 ! concentration of fatty acid in material entity

[Term]
id: CDNO:0200459
name: concentration of galactomannan in material entity
def: "The concentration of galactomannan when measured in some material entity." []
synonym: "material entity galactomannan concentration" EXACT []
xref: INFOODs:GALMN
xref: INFOODs:GALMNM
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200460
name: concentration of amylopectin in material entity
def: "The concentration of amylopectin when measured in some material entity." []
synonym: "material entity amylopectin concentration" EXACT []
xref: INFOODs:AMYP
xref: USDA_fdc_id:1016
xref: USDA_nutrient_nbr:219
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200461
name: concentration of amylose in material entity
def: "The concentration of amylose when measured in some material entity." []
synonym: "material entity amylose concentration" EXACT []
xref: INFOODs:AMYS
xref: USDA_fdc_id:1015
xref: USDA_nutrient_nbr:218
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200462
name: concentration of arabinoxylan in material entity
def: "The concentration of arabinoxylan when measured in some material entity." []
synonym: "material entity arabinoxylan concentration" EXACT []
is_a: CDNO:0200010 ! concentration of hemicellulose in material entity

[Term]
id: CDNO:0200463
name: concentration of mannan in material entity
def: "The concentration of mannan when measured in some material entity." []
synonym: "material entity mannan concentration" EXACT []
xref: INFOODs:MANN
is_a: CDNO:0200010 ! concentration of hemicellulose in material entity

[Term]
id: CDNO:0200464
name: concentration of amino acid in material entity
def: "The concentration of amino acid when measured in some material entity." []
synonym: "material entity amino acid concentration" EXACT []
xref: USDA_fdc_id:2042
xref: USDA_nutrient_nbr:500
is_a: CDNO:0200001 ! concentration of dietary chemical component in material entity

[Term]
id: CDNO:0200465
name: concentration of fatty acid in material entity
def: "The concentration of fatty acid when measured in some material entity." []
synonym: "material entity fatty acid concentration" EXACT []
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200466
name: concentration of galactan in material entity
def: "The concentration of galactan when measured in some material entity." []
synonym: "material entity galactan concentration" EXACT []
xref: INFOODs:GALTN
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200467
name: concentration of xylan in material entity
def: "The concentration of xylan when measured in some material entity." []
synonym: "material entity xylan concentration" EXACT []
xref: INFOODs:XYLN
is_a: CDNO:0200010 ! concentration of hemicellulose in material entity

[Term]
id: CDNO:0200468
name: concentration of glucan in material entity
def: "The concentration of glucan when measured in some material entity." []
synonym: "material entity glucan concentration" EXACT []
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200469
name: concentration of amylopectin derived from starch in material entity
def: "The concentration of amylopectin derived from starch when measured in some material entity." []
synonym: "material entity amylopectin derived from starch concentration" EXACT []
xref: INFOODs:AMYP
is_a: CDNO:0200460 ! concentration of amylopectin in material entity

[Term]
id: CDNO:0200470
name: concentration of amylose derived from starch in material entity
def: "The concentration of amylose derived from starch when measured in some material entity." []
synonym: "material entity amylose derived from starch concentration" EXACT []
xref: INFOODs:AMYS
is_a: CDNO:0200461 ! concentration of amylose in material entity

[Term]
id: CDNO:0200471
name: concentration of galacturonan derived from pectin in material entity
def: "The concentration of galacturonan derived from pectin when measured in some material entity." []
synonym: "material entity galacturonan derived from pectin concentration" EXACT []
is_a: CDNO:0200455 ! concentration of galacturonan in material entity

[Term]
id: CDNO:0200472
name: concentration of rhamnogalacturonan derived from pectin in material entity
def: "The concentration of rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity rhamnogalacturonan derived from pectin concentration" EXACT []
is_a: CDNO:0200457 ! concentration of rhamnogalacturonan in material entity
is_a: CDNO:0200471 ! concentration of galacturonan derived from pectin in material entity

[Term]
id: CDNO:0200473
name: concentration of mannan derived from hemicellulose in material entity
def: "The concentration of mannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity mannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:MANN
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200474
name: concentration of xylan derived from hemicellulose in material entity
def: "The concentration of xylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity xylan derived from hemicellulose concentration" EXACT []
xref: INFOODs:XYLN
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200475
name: concentration of xyloglucan derived from hemicellulose in material entity
def: "The concentration of xyloglucan derived from hemicellulose when measured in some material entity." []
synonym: "material entity xyloglucan derived from hemicellulose concentration" EXACT []
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200476
name: concentration of glucomannan derived from hemicellulose in material entity
def: "The concentration of glucomannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity glucomannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GLUMNM
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200477
name: concentration of arabinoxylan derived from hemicellulose in material entity
def: "The concentration of arabinoxylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity arabinoxylan derived from hemicellulose concentration" EXACT []
is_a: PATO:0000033 ! concentration of

[Term]
id: CDNO:0200478
name: concentration of fructan derived from hemicellulose in material entity
def: "The concentration of fructan derived from hemicellulose when measured in some material entity." []
synonym: "material entity fructan derived from hemicellulose concentration" EXACT []
xref: INFOODs:FRUTN
is_a: CDNO:0200039 ! concentration of fructan in material entity

[Term]
id: CDNO:0200479
name: concentration of arabinan derived from hemicellulose in material entity
def: "The concentration of arabinan derived from hemicellulose when measured in some material entity." []
synonym: "material entity arabinan derived from hemicellulose concentration" EXACT []
xref: INFOODs:ARAN
is_a: CDNO:0200454 ! concentration of arabinan in material entity

[Term]
id: CDNO:0200480
name: concentration of galactomannan derived from hemicellulose in material entity
def: "The concentration of galactomannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity galactomannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GALMN
is_a: CDNO:0200459 ! concentration of galactomannan in material entity

[Term]
id: CDNO:0200481
name: concentration of galactan derived from hemicellulose in material entity
def: "The concentration of galactan derived from hemicellulose when measured in some material entity." []
synonym: "material entity galactan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GALTN
is_a: CDNO:0200466 ! concentration of galactan in material entity

[Term]
id: CDNO:0200482
name: concentration of glucose derived from amylopectin derived from starch in material entity
def: "The concentration of glucose derived from amylopectin derived from starch when measured in some material entity." []
synonym: "material entity glucose derived from amylopectin derived from starch concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200483
name: concentration of glucose derived from amylose derived from starch in material entity
def: "The concentration of glucose derived from amylose derived from starch when measured in some material entity." []
synonym: "material entity glucose derived from amylose derived from starch concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200484
name: concentration of glucose derived from sucrose in material entity
def: "The concentration of glucose derived from sucrose when measured in some material entity." []
synonym: "material entity glucose derived from sucrose concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200485
name: concentration of fructose derived from sucrose in material entity
def: "The concentration of fructose derived from sucrose when measured in some material entity." []
synonym: "material entity fructose derived from sucrose concentration" EXACT []
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200014 ! concentration of fructose in material entity

[Term]
id: CDNO:0200486
name: concentration of glucose derived from maltose in material entity
def: "The concentration of glucose derived from maltose when measured in some material entity." []
synonym: "material entity glucose derived from maltose concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200487
name: concentration of galacturonic acid derived from galacturonan derived from pectin in material entity
def: "The concentration of galacturonic acid derived from galacturonan derived from pectin when measured in some material entity." []
synonym: "material entity galacturonic acid derived from galacturonan derived from pectin concentration" EXACT []
xref: INFOODs:GALAAC
is_a: CDNO:0200017 ! concentration of galacturonic acid in material entity

[Term]
id: CDNO:0200488
name: concentration of rhamnose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of rhamnose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity rhamnose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:RHAS
is_a: CDNO:0200015 ! concentration of rhamnose in material entity

[Term]
id: CDNO:0200489
name: concentration of D-apiose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of D-apiose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity D-apiose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
is_a: CDNO:0200016 ! concentration of D-apiose in material entity

[Term]
id: CDNO:0200490
name: concentration of galacturonic acid derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of galacturonic acid derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity galacturonic acid derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:GALAAC
is_a: CDNO:0200487 ! concentration of galacturonic acid derived from galacturonan derived from pectin in material entity

[Term]
id: CDNO:0200491
name: concentration of fucose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of fucose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity fucose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:FUCOS
is_a: CDNO:0200018 ! concentration of fucose in material entity

[Term]
id: CDNO:0200492
name: concentration of xylose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of xylose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity xylose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:XYLFB
is_a: CDNO:0200019 ! concentration of xylose in material entity

[Term]
id: CDNO:0200493
name: concentration of arabinose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of arabinose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity arabinose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:ARAS
is_a: CDNO:0200020 ! concentration of arabinose in material entity

[Term]
id: CDNO:0200494
name: concentration of galactose derived from rhamnogalacturonan derived from pectin in material entity
def: "The concentration of galactose derived from rhamnogalacturonan derived from pectin when measured in some material entity." []
synonym: "material entity galactose derived from rhamnogalacturonan derived from pectin concentration" EXACT []
xref: INFOODs:GALS
xref: USDA_fdc_id:1075
xref: USDA_nutrient_nbr:287
is_a: CDNO:0200021 ! concentration of galactose in material entity

[Term]
id: CDNO:0200495
name: concentration of raffinose derived from raffinose family oligosaccharide in material entity
def: "The concentration of raffinose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity raffinose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:RAFS
is_a: CDNO:0200030 ! concentration of raffinose in material entity

[Term]
id: CDNO:0200496
name: concentration of galactose derived from raffinose derived from raffinose family oligosaccharide in material entity
def: "The concentration of galactose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity galactose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GALS
xref: USDA_fdc_id:1075
xref: USDA_nutrient_nbr:287
is_a: CDNO:0200021 ! concentration of galactose in material entity

[Term]
id: CDNO:0200497
name: concentration of glucose derived from raffinose derived from raffinose family oligosaccharide in material entity
def: "The concentration of glucose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity glucose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200498
name: concentration of fructose derived from raffinose derived from raffinose family oligosaccharide in material entity
def: "The concentration of fructose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity fructose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200014 ! concentration of fructose in material entity

[Term]
id: CDNO:0200499
name: concentration of stachyose derived from raffinose family oligosaccharide in material entity
def: "The concentration of stachyose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity stachyose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:STAS
is_a: CDNO:0200031 ! concentration of stachyose in material entity

[Term]
id: CDNO:0200500
name: concentration of galactose derived from stachyose derived from raffinose family oligosaccharide in material entity
def: "The concentration of galactose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity galactose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GALS
xref: USDA_fdc_id:1075
xref: USDA_nutrient_nbr:287
is_a: CDNO:0200021 ! concentration of galactose in material entity

[Term]
id: CDNO:0200501
name: concentration of glucose derived from stachyose derived from raffinose family oligosaccharide in material entity
def: "The concentration of glucose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity glucose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200502
name: concentration of fructose derived from stachyose derived from raffinose family oligosaccharide in material entity
def: "The concentration of fructose derived from stachyose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity fructose derived from stachyose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200014 ! concentration of fructose in material entity

[Term]
id: CDNO:0200503
name: concentration of verbascose derived from rraffinose family oligosaccharide in material entity
def: "The concentration of verbascose derived from rraffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity verbascose derived from rraffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:VERS
is_a: CDNO:0200032 ! concentration of verbascose in material entity

[Term]
id: CDNO:0200504
name: concentration of galactose derived from verbascose derived from raffinose family oligosaccharide in material entity
def: "The concentration of galactose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity galactose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GALS
xref: USDA_fdc_id:1075
xref: USDA_nutrient_nbr:287
is_a: CDNO:0200021 ! concentration of galactose in material entity

[Term]
id: CDNO:0200505
name: concentration of glucose derived from verbascose derived from raffinose family oligosaccharide in material entity
def: "The concentration of glucose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity glucose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:GLUS
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200506
name: concentration of fructose derived from verbascose derived from raffinose family oligosaccharide in material entity
def: "The concentration of fructose derived from verbascose derived from raffinose family oligosaccharide when measured in some material entity." []
synonym: "material entity fructose derived from verbascose derived from raffinose family oligosaccharide concentration" EXACT []
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200014 ! concentration of fructose in material entity

[Term]
id: CDNO:0200507
name: concentration of glucose derived from cellulose in material entity
def: "The concentration of glucose derived from cellulose when measured in some material entity." []
synonym: "material entity glucose derived from cellulose concentration" EXACT []
xref: INFOODs:GLUFB
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200508
name: concentration of mannose derived from mannan derived from hemicellulose in material entity
def: "The concentration of mannose derived from mannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity mannose derived from mannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:MANFB
is_a: CDNO:0200022 ! concentration of mannose in material entity

[Term]
id: CDNO:0200509
name: concentration of glucose derived from xylan derived from hemicellulose in material entity
def: "The concentration of glucose derived from xylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity glucose derived from xylan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GLUFB
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200510
name: concentration of xylose derived from xylan derived from hemicellulose in material entity
def: "The concentration of xylose derived from xylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity xylose derived from xylan derived from hemicellulose concentration" EXACT []
xref: INFOODs:XYLFB
is_a: CDNO:0200019 ! concentration of xylose in material entity

[Term]
id: CDNO:0200511
name: concentration of glucose derived from xyloglucan derived from hemicellulose in material entity
def: "The concentration of glucose derived from xyloglucan derived from hemicellulose when measured in some material entity." []
synonym: "material entity glucose derived from xyloglucan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GLUFB
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200512
name: concentration of xylose derived from xyloglucan derived from hemicellulose in material entity
def: "The concentration of xylose derived from xyloglucan derived from hemicellulose when measured in some material entity." []
synonym: "material entity xylose derived from xyloglucan derived from hemicellulose concentration" EXACT []
xref: INFOODs:XYLFB
is_a: CDNO:0200019 ! concentration of xylose in material entity

[Term]
id: CDNO:0200513
name: concentration of glucose derived from glucomannan derived from hemicellulose in material entity
def: "The concentration of glucose derived from glucomannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity glucose derived from glucomannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:GLUFB
xref: USDA_fdc_id:1011
xref: USDA_nutrient_nbr:211
is_a: CDNO:0200013 ! concentration of glucose in material entity

[Term]
id: CDNO:0200514
name: concentration of mannose derived from glucomannan derived from hemicellulose in material entity
def: "The concentration of mannose derived from glucomannan derived from hemicellulose when measured in some material entity." []
synonym: "material entity mannose derived from glucomannan derived from hemicellulose concentration" EXACT []
xref: INFOODs:MANFB
is_a: CDNO:0200022 ! concentration of mannose in material entity

[Term]
id: CDNO:0200515
name: concentration of arabinose derived from arabinoxylan derived from hemicellulose in material entity
def: "The concentration of arabinose derived from arabinoxylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity arabinose derived from arabinoxylan derived from hemicellulose concentration" EXACT []
xref: INFOODs:ARAFB
is_a: CDNO:0200020 ! concentration of arabinose in material entity

[Term]
id: CDNO:0200516
name: concentration of xylose derived from arabinoxylan derived from hemicellulose in material entity
def: "The concentration of xylose derived from arabinoxylan derived from hemicellulose when measured in some material entity." []
synonym: "material entity xylose derived from arabinoxylan derived from hemicellulose concentration" EXACT []
xref: INFOODs:XYLFB
is_a: CDNO:0200019 ! concentration of xylose in material entity

[Term]
id: CDNO:0200517
name: concentration of inulin derived from fructan in material entity
def: "The concentration of inulin derived from fructan when measured in some material entity." []
synonym: "material entity inulin derived from fructan concentration" EXACT []
xref: INFOODs:INULN
xref: USDA_fdc_id:1403
xref: USDA_nutrient_nbr:806
is_a: CDNO:0200011 ! concentration of inulin in material entity

[Term]
id: CDNO:0200518
name: concentration of fructose derived from inulin derived from fructan in material entity
def: "The concentration of fructose derived from inulin derived from fructan when measured in some material entity." []
synonym: "material entity fructose derived from inulin derived from fructan concentration" EXACT []
xref: INFOODs:FRUS
xref: USDA_fdc_id:1012
xref: USDA_nutrient_nbr:212
is_a: CDNO:0200014 ! concentration of fructose in material entity

[Term]
id: CDNO:0200519
name: concentration of amino acid derived from protein in material entity
def: "The concentration of amino acid derived from protein when measured in some material entity." []
synonym: "material entity amino acid derived from protein concentration" EXACT []
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0200520
name: concentration of isoprenoid in material entity
def: "The concentration of isoprenoid when measured in some material entity." []
synonym: "material entity isoprenoid concentration" EXACT []
is_a: CDNO:0200068 ! concentration of lipid in material entity

[Term]
id: CDNO:0200521
name: concentration of terpene in material entity
def: "The concentration of terpene when measured in some material entity." []
synonym: "material entity terpene concentration" EXACT []
is_a: CDNO:0200520 ! concentration of isoprenoid in material entity

[Term]
id: CDNO:0200522
name: concentration of tetraterpene in material entity
def: "The concentration of tetraterpene when measured in some material entity." []
synonym: "material entity tetraterpene concentration" EXACT []
is_a: CDNO:0200521 ! concentration of terpene in material entity

[Term]
id: CDNO:0200523
name: concentration of carotene in material entity
def: "The concentration of carotene when measured in some material entity." []
synonym: "material entity carotene concentration" EXACT []
xref: USDA_fdc_id:1157
xref: USDA_nutrient_nbr:393
is_a: CDNO:0200196 ! concentration of carotenoid in material entity
is_a: CDNO:0200522 ! concentration of tetraterpene in material entity

[Term]
id: CDNO:0200524
name: concentration of tetraterpenoid in material entity
def: "The concentration of tetraterpenoid when measured in some material entity." []
synonym: "material entity tetraterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200525
name: concentration of methylmercury compound in material entity
def: "The concentration of methylmercury compound when measured in some material entity." []
synonym: "material entity methylmercury compound concentration" EXACT []
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200526
name: concentration of thiamine hydrochloride in material entity
def: "The concentration of thiamine hydrochloride when measured in some material entity." []
synonym: "material entity thiamine hydrochloride concentration" EXACT []
xref: INFOODs:THIAHCL
is_a: CDNO:0200184 ! concentration of vitamin B1 in material entity

[Term]
id: CDNO:0200527
name: concentration of vitamin B2 in material entity
def: "The concentration of vitamin B2 when measured in some material entity." []
synonym: "material entity vitamin B2 concentration" EXACT []
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200528
name: concentration of vitamin B3 in material entity
def: "The concentration of vitamin B3 when measured in some material entity." []
synonym: "material entity vitamin B3 concentration" EXACT []
xref: USDA_fdc_id:1167
xref: USDA_nutrient_nbr:406
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200529
name: concentration of vitamin B5 in material entity
def: "The concentration of vitamin B5 when measured in some material entity." []
synonym: "material entity vitamin B5 concentration" EXACT []
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200530
name: concentration of vitamin B6 in material entity
def: "The concentration of vitamin B6 when measured in some material entity." []
synonym: "material entity vitamin B6 concentration" EXACT []
xref: INFOODs:VITB6-
xref: USDA_fdc_id:1175
xref: USDA_nutrient_nbr:415
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200531
name: concentration of vitamin B7 in material entity
def: "The concentration of vitamin B7 when measured in some material entity." []
synonym: "material entity vitamin B7 concentration" EXACT []
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200532
name: concentration of vitamin B9 in material entity
def: "The concentration of vitamin B9 when measured in some material entity." []
synonym: "material entity vitamin B9 concentration" EXACT []
xref: USDA_fdc_id:1177
xref: USDA_fdc_id:1187
xref: USDA_nutrient_nbr:417
xref: USDA_nutrient_nbr:432
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200533
name: concentration of tetrahydrofolate in material entity
def: "The concentration of tetrahydrofolate when measured in some material entity." []
synonym: "material entity tetrahydrofolate concentration" EXACT []
xref: INFOODs:FOLH4
is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity

[Term]
id: CDNO:0200534
name: concentration of vitamin B12 in material entity
def: "The concentration of vitamin B12 when measured in some material entity." []
synonym: "material entity vitamin B12 concentration" EXACT []
xref: INFOODs:VITB12
xref: USDA_fdc_id:1178
xref: USDA_nutrient_nbr:418
is_a: CDNO:0200182 ! concentration of B vitamin in material entity

[Term]
id: CDNO:0200535
name: concentration of all-trans-retinol in material entity
def: "The concentration of all-trans-retinol when measured in some material entity." []
synonym: "material entity all-trans-retinol concentration" EXACT []
is_a: CDNO:0200195 ! concentration of vitamin A in material entity

[Term]
id: CDNO:0200536
name: concentration of D3 vitamins in material entity
def: "The concentration of D3 vitamins when measured in some material entity." []
synonym: "material entity D3 vitamins concentration" EXACT []
xref: USDA_fdc_id:1112
xref: USDA_nutrient_nbr:326
is_a: CDNO:0200201 ! concentration of vitamin D in material entity

[Term]
id: CDNO:0200537
name: concentration of calciol in material entity
def: "The concentration of calciol when measured in some material entity." []
synonym: "material entity calciol concentration" EXACT []
is_a: CDNO:0200536 ! concentration of D3 vitamins in material entity

[Term]
id: CDNO:0200538
name: concentration of vitamin D2 in material entity
def: "The concentration of vitamin D2 when measured in some material entity." []
synonym: "material entity vitamin D2 concentration" EXACT []
is_a: CDNO:0200201 ! concentration of vitamin D in material entity

[Term]
id: CDNO:0200539
name: concentration of vitamin D4 in material entity
def: "The concentration of vitamin D4 when measured in some material entity." []
synonym: "material entity vitamin D4 concentration" EXACT []
xref: USDA_fdc_id:1111
xref: USDA_nutrient_nbr:325
is_a: CDNO:0200201 ! concentration of vitamin D in material entity

[Term]
id: CDNO:0200540
name: concentration of vitamin D5 in material entity
def: "The concentration of vitamin D5 when measured in some material entity." []
synonym: "material entity vitamin D5 concentration" EXACT []
xref: USDA_fdc_id:2059
is_a: CDNO:0200201 ! concentration of vitamin D in material entity

[Term]
id: CDNO:0200541
name: concentration of menadione in material entity
def: "The concentration of menadione when measured in some material entity." []
synonym: "material entity menadione concentration" EXACT []
is_a: CDNO:0200214 ! concentration of vitamin K in material entity

[Term]
id: CDNO:0200542
name: concentration of menaquinone in material entity
def: "The concentration of menaquinone when measured in some material entity." []
synonym: "material entity menaquinone concentration" EXACT []
xref: INFOODs:MK4
xref: INFOODs:MK5
xref: INFOODs:MK6
xref: INFOODs:MK7
xref: INFOODs:MK8
xref: INFOODs:MK9
xref: USDA_fdc_id:1183
xref: USDA_nutrient_nbr:428
is_a: CDNO:0200214 ! concentration of vitamin K in material entity

[Term]
id: CDNO:0200543
name: concentration of phylloquinone in material entity
def: "The concentration of phylloquinone when measured in some material entity." []
synonym: "material entity phylloquinone concentration" EXACT []
xref: USDA_fdc_id:1185
xref: USDA_nutrient_nbr:430
is_a: CDNO:0200214 ! concentration of vitamin K in material entity

[Term]
id: CDNO:0200544
name: concentration of dietary calcium in material entity
def: "The concentration of dietary calcium when measured in some material entity." []
synonym: "material entity dietary calcium concentration" EXACT []
xref: USDA_fdc_id:1087
xref: USDA_nutrient_nbr:301
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200545
name: concentration of inorganic calcium salt in material entity
def: "The concentration of inorganic calcium salt when measured in some material entity." []
synonym: "material entity inorganic calcium salt concentration" EXACT []
is_a: CDNO:0200544 ! concentration of dietary calcium in material entity

[Term]
id: CDNO:0200546
name: concentration of calcium dichloride in material entity
def: "The concentration of calcium dichloride when measured in some material entity." []
synonym: "material entity calcium dichloride concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity
is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity

[Term]
id: CDNO:0200547
name: concentration of calcium carbonate in material entity
def: "The concentration of calcium carbonate when measured in some material entity." []
synonym: "material entity calcium carbonate concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity

[Term]
id: CDNO:0200548
name: concentration of calcium difluoride in material entity
def: "The concentration of calcium difluoride when measured in some material entity." []
synonym: "material entity calcium difluoride concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity

[Term]
id: CDNO:0200549
name: concentration of calcium sulfate in material entity
def: "The concentration of calcium sulfate when measured in some material entity." []
synonym: "material entity calcium sulfate concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity

[Term]
id: CDNO:0200550
name: concentration of calcium phosphate in material entity
def: "The concentration of calcium phosphate when measured in some material entity." []
synonym: "material entity calcium phosphate concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity
is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity

[Term]
id: CDNO:0200551
name: concentration of calcium hydroxide in material entity
def: "The concentration of calcium hydroxide when measured in some material entity." []
synonym: "material entity calcium hydroxide concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity

[Term]
id: CDNO:0200552
name: concentration of calcium hypochlorite in material entity
def: "The concentration of calcium hypochlorite when measured in some material entity." []
synonym: "material entity calcium hypochlorite concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity

[Term]
id: CDNO:0200553
name: concentration of calcium silicate in material entity
def: "The concentration of calcium silicate when measured in some material entity." []
synonym: "material entity calcium silicate concentration" EXACT []
is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity

[Term]
id: CDNO:0200554
name: concentration of organic calcium salt in material entity
def: "The concentration of organic calcium salt when measured in some material entity." []
synonym: "material entity organic calcium salt concentration" EXACT []
is_a: CDNO:0200544 ! concentration of dietary calcium in material entity

[Term]
id: CDNO:0200555
name: concentration of calcium citrate in material entity
def: "The concentration of calcium citrate when measured in some material entity." []
synonym: "material entity calcium citrate concentration" EXACT []
is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity

[Term]
id: CDNO:0200556
name: concentration of calcium glycerophosphate in material entity
def: "The concentration of calcium glycerophosphate when measured in some material entity." []
synonym: "material entity calcium glycerophosphate concentration" EXACT []
is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity

[Term]
id: CDNO:0200557
name: concentration of calcium stearate in material entity
def: "The concentration of calcium stearate when measured in some material entity." []
synonym: "material entity calcium stearate concentration" EXACT []
is_a: CDNO:0200554 ! concentration of organic calcium salt in material entity

[Term]
id: CDNO:0200558
name: concentration of organic calcium compound in material entity
def: "The concentration of organic calcium compound when measured in some material entity." []
synonym: "material entity organic calcium compound concentration" EXACT []
is_a: CDNO:0200544 ! concentration of dietary calcium in material entity

[Term]
id: CDNO:0200559
name: concentration of dietary chlorine in material entity
def: "The concentration of dietary chlorine when measured in some material entity." []
synonym: "material entity dietary chlorine concentration" EXACT []
xref: USDA_fdc_id:1088
xref: USDA_nutrient_nbr:302
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200560
name: concentration of inorganic chloride in material entity
def: "The concentration of inorganic chloride when measured in some material entity." []
synonym: "material entity inorganic chloride concentration" EXACT []
is_a: CDNO:0200139 ! concentration of chloride in material entity

[Term]
id: CDNO:0200561
name: concentration of sodium chloride in material entity
def: "The concentration of sodium chloride when measured in some material entity." []
synonym: "material entity sodium chloride concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200176

[Term]
id: CDNO:0200562
name: concentration of calcium dichloride in material entity
def: "The concentration of calcium dichloride when measured in some material entity." []
synonym: "material entity calcium dichloride concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200546

[Term]
id: CDNO:0200563
name: concentration of magnesium dichloride in material entity
def: "The concentration of magnesium dichloride when measured in some material entity." []
synonym: "material entity magnesium dichloride concentration" EXACT []
is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity
is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity

[Term]
id: CDNO:0200564
name: concentration of potassium chloride in material entity
def: "The concentration of potassium chloride when measured in some material entity." []
synonym: "material entity potassium chloride concentration" EXACT []
is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity
is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity

[Term]
id: CDNO:0200565
name: concentration of lithium chloride in material entity
def: "The concentration of lithium chloride when measured in some material entity." []
synonym: "material entity lithium chloride concentration" EXACT []
is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity

[Term]
id: CDNO:0200566
name: concentration of organic chloride salt in material entity
def: "The concentration of organic chloride salt when measured in some material entity." []
synonym: "material entity organic chloride salt concentration" EXACT []
is_a: CDNO:0200139 ! concentration of chloride in material entity

[Term]
id: CDNO:0200567
name: concentration of organochlorine compound in material entity
def: "The concentration of organochlorine compound when measured in some material entity." []
synonym: "material entity organochlorine compound concentration" EXACT []
is_a: CDNO:0200139 ! concentration of chloride in material entity

[Term]
id: CDNO:0200568
name: concentration of hydrogen chloride in material entity
def: "The concentration of hydrogen chloride when measured in some material entity." []
synonym: "material entity hydrogen chloride concentration" EXACT []
is_a: CDNO:0200139 ! concentration of chloride in material entity

[Term]
id: CDNO:0200569
name: concentration of hypochlorite in material entity
def: "The concentration of hypochlorite when measured in some material entity." []
synonym: "material entity hypochlorite concentration" EXACT []
is_a: CDNO:0200139 ! concentration of chloride in material entity

[Term]
id: CDNO:0200570
name: concentration of dietary magnesium in material entity
def: "The concentration of dietary magnesium when measured in some material entity." []
synonym: "material entity dietary magnesium concentration" EXACT []
xref: USDA_fdc_id:1090
xref: USDA_nutrient_nbr:304
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200571
name: concentration of inorganic magnesium salt in material entity
def: "The concentration of inorganic magnesium salt when measured in some material entity." []
synonym: "material entity inorganic magnesium salt concentration" EXACT []
is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity

[Term]
id: CDNO:0200572
name: concentration of magnesium dichloride in material entity
def: "The concentration of magnesium dichloride when measured in some material entity." []
synonym: "material entity magnesium dichloride concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200563

[Term]
id: CDNO:0200573
name: concentration of magnesium phosphate in material entity
def: "The concentration of magnesium phosphate when measured in some material entity." []
synonym: "material entity magnesium phosphate concentration" EXACT []
is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity
is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity

[Term]
id: CDNO:0200574
name: concentration of magnesium hydroxide in material entity
def: "The concentration of magnesium hydroxide when measured in some material entity." []
synonym: "material entity magnesium hydroxide concentration" EXACT []
is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity

[Term]
id: CDNO:0200575
name: concentration of organic magnesium salt in material entity
def: "The concentration of organic magnesium salt when measured in some material entity." []
synonym: "material entity organic magnesium salt concentration" EXACT []
is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity

[Term]
id: CDNO:0200576
name: concentration of magnesium distearate in material entity
def: "The concentration of magnesium distearate when measured in some material entity." []
synonym: "material entity magnesium distearate concentration" EXACT []
is_a: CDNO:0200575 ! concentration of organic magnesium salt in material entity

[Term]
id: CDNO:0200577
name: concentration of magnesium carbonate in material entity
def: "The concentration of magnesium carbonate when measured in some material entity." []
synonym: "material entity magnesium carbonate concentration" EXACT []
is_a: CDNO:0200575 ! concentration of organic magnesium salt in material entity

[Term]
id: CDNO:0200578
name: concentration of dietary phosphorus in material entity
def: "The concentration of dietary phosphorus when measured in some material entity." []
synonym: "material entity dietary phosphorus concentration" EXACT []
xref: USDA_fdc_id:1091
xref: USDA_nutrient_nbr:305
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200579
name: concentration of phosphoric acid in material entity
def: "The concentration of phosphoric acid when measured in some material entity." []
synonym: "material entity phosphoric acid concentration" EXACT []
is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity

[Term]
id: CDNO:0200580
name: concentration of inorganic phosphate salt in material entity
def: "The concentration of inorganic phosphate salt when measured in some material entity." []
synonym: "material entity inorganic phosphate salt concentration" EXACT []
is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity

[Term]
id: CDNO:0200581
name: concentration of sodium phosphate in material entity
def: "The concentration of sodium phosphate when measured in some material entity." []
synonym: "material entity sodium phosphate concentration" EXACT []
is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200582
name: concentration of tripotassium phosphate in material entity
def: "The concentration of tripotassium phosphate when measured in some material entity." []
synonym: "material entity tripotassium phosphate concentration" EXACT []
is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity
is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity

[Term]
id: CDNO:0200583
name: concentration of iron(3+) phosphate in material entity
def: "The concentration of iron(3+) phosphate when measured in some material entity." []
synonym: "material entity iron(3+) phosphate concentration" EXACT []
is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity
is_a: CDNO:0200651 ! concentration of dietary iron in material entity

[Term]
id: CDNO:0200584
name: concentration of organic phosphate salt in material entity
def: "The concentration of organic phosphate salt when measured in some material entity." []
synonym: "material entity organic phosphate salt concentration" EXACT []
is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity

[Term]
id: CDNO:0200585
name: concentration of organic phosphate compound in material entity
def: "The concentration of organic phosphate compound when measured in some material entity." []
synonym: "material entity organic phosphate compound concentration" EXACT []
is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity

[Term]
id: CDNO:0200586
name: concentration of lysophosphatidylcholine in material entity
def: "The concentration of lysophosphatidylcholine when measured in some material entity." []
synonym: "material entity lysophosphatidylcholine concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200118

[Term]
id: CDNO:0200587
name: concentration of phosphatidylcholine in material entity
def: "The concentration of phosphatidylcholine when measured in some material entity." []
synonym: "material entity phosphatidylcholine concentration" EXACT []
property_value: IAO:0000231 CDNO:0200114
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true

[Term]
id: CDNO:0200588
name: concentration of phosphatidylethanolamine in material entity
def: "The concentration of phosphatidylethanolamine when measured in some material entity." []
synonym: "material entity phosphatidylethanolamine concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200115

[Term]
id: CDNO:0200589
name: concentration of phosphatidylinositol in material entity
def: "The concentration of phosphatidylinositol when measured in some material entity." []
synonym: "material entity phosphatidylinositol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200117

[Term]
id: CDNO:0200590
name: concentration of 3-sn-phosphatidyl-L-serine in material entity
def: "The concentration of 3-sn-phosphatidyl-L-serine when measured in some material entity." []
synonym: "material entity 3-sn-phosphatidyl-L-serine concentration" EXACT []
is_a: CDNO:0200585 ! concentration of organic phosphate compound in material entity

[Term]
id: CDNO:0200591
name: concentration of myo-inositol hexakisphosphate in material entity
def: "The concentration of myo-inositol hexakisphosphate when measured in some material entity." []
synonym: "material entity myo-inositol hexakisphosphate concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200433

[Term]
id: CDNO:0200592
name: concentration of dietary potassium in material entity
def: "The concentration of dietary potassium when measured in some material entity." []
synonym: "material entity dietary potassium concentration" EXACT []
xref: USDA_fdc_id:1092
xref: USDA_nutrient_nbr:306
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200593
name: concentration of inorganic potassium salt in material entity
def: "The concentration of inorganic potassium salt when measured in some material entity." []
synonym: "material entity inorganic potassium salt concentration" EXACT []
is_a: CDNO:0200592 ! concentration of dietary potassium in material entity

[Term]
id: CDNO:0200595
name: concentration of potassium sulfate in material entity
def: "The concentration of potassium sulfate when measured in some material entity." []
synonym: "material entity potassium sulfate concentration" EXACT []
is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity

[Term]
id: CDNO:0200596
name: concentration of organic potassium salt in material entity
def: "The concentration of organic potassium salt when measured in some material entity." []
synonym: "material entity organic potassium salt concentration" EXACT []
is_a: CDNO:0200592 ! concentration of dietary potassium in material entity

[Term]
id: CDNO:0200597
name: concentration of potassium formate in material entity
def: "The concentration of potassium formate when measured in some material entity." []
synonym: "material entity potassium formate concentration" EXACT []
is_a: CDNO:0200596 ! concentration of organic potassium salt in material entity

[Term]
id: CDNO:0200598
name: concentration of potassium bitartrate in material entity
def: "The concentration of potassium bitartrate when measured in some material entity." []
synonym: "material entity potassium bitartrate concentration" EXACT []
is_a: CDNO:0200596 ! concentration of organic potassium salt in material entity

[Term]
id: CDNO:0200599
name: concentration of dietary sodium in material entity
def: "The concentration of dietary sodium when measured in some material entity." []
synonym: "material entity dietary sodium concentration" EXACT []
xref: USDA_fdc_id:1093
xref: USDA_nutrient_nbr:307
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200600
name: concentration of inorganic sodium salt in material entity
def: "The concentration of inorganic sodium salt when measured in some material entity." []
synonym: "material entity inorganic sodium salt concentration" EXACT []
is_a: CDNO:0200599 ! concentration of dietary sodium in material entity

[Term]
id: CDNO:0200601
name: concentration of sodium chloride in material entity
def: "The concentration of sodium chloride when measured in some material entity." []
synonym: "material entity sodium chloride concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200176

[Term]
id: CDNO:0200602
name: concentration of sodium hydrogencarbonate in material entity
def: "The concentration of sodium hydrogencarbonate when measured in some material entity." []
synonym: "material entity sodium hydrogencarbonate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200603
name: concentration of sodium sulfate in material entity
def: "The concentration of sodium sulfate when measured in some material entity." []
synonym: "material entity sodium sulfate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity

[Term]
id: CDNO:0200604
name: concentration of sodium hydrogensulfite in material entity
def: "The concentration of sodium hydrogensulfite when measured in some material entity." []
synonym: "material entity sodium hydrogensulfite concentration" EXACT []
is_a: CDNO:0200603 ! concentration of sodium sulfate in material entity

[Term]
id: CDNO:0200605
name: concentration of sodium borohydride in material entity
def: "The concentration of sodium borohydride when measured in some material entity." []
synonym: "material entity sodium borohydride concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200606
name: concentration of sodium bromate in material entity
def: "The concentration of sodium bromate when measured in some material entity." []
synonym: "material entity sodium bromate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200607
name: concentration of sodium chlorate in material entity
def: "The concentration of sodium chlorate when measured in some material entity." []
synonym: "material entity sodium chlorate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200608
name: concentration of sodium cyanide in material entity
def: "The concentration of sodium cyanide when measured in some material entity." []
synonym: "material entity sodium cyanide concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200609
name: concentration of sodium fluoride in material entity
def: "The concentration of sodium fluoride when measured in some material entity." []
synonym: "material entity sodium fluoride concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200610
name: concentration of sodium hydroxide in material entity
def: "The concentration of sodium hydroxide when measured in some material entity." []
synonym: "material entity sodium hydroxide concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200611
name: concentration of Sodium iodate in material entity
def: "The concentration of Sodium iodate when measured in some material entity." []
synonym: "material entity Sodium iodate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200612
name: concentration of sodium nitrate in material entity
def: "The concentration of sodium nitrate when measured in some material entity." []
synonym: "material entity sodium nitrate concentration" EXACT []
is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity

[Term]
id: CDNO:0200613
name: concentration of organic sodium salt in material entity
def: "The concentration of organic sodium salt when measured in some material entity." []
synonym: "material entity organic sodium salt concentration" EXACT []
is_a: CDNO:0200599 ! concentration of dietary sodium in material entity

[Term]
id: CDNO:0200614
name: concentration of sodium oxalate in material entity
def: "The concentration of sodium oxalate when measured in some material entity." []
synonym: "material entity sodium oxalate concentration" EXACT []
is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity

[Term]
id: CDNO:0200615
name: concentration of sodium L-tartrate in material entity
def: "The concentration of sodium L-tartrate when measured in some material entity." []
synonym: "material entity sodium L-tartrate concentration" EXACT []
is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity

[Term]
id: CDNO:0200616
name: concentration of sodium formate in material entity
def: "The concentration of sodium formate when measured in some material entity." []
synonym: "material entity sodium formate concentration" EXACT []
is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity

[Term]
id: CDNO:0200617
name: concentration of sodium phenolate in material entity
def: "The concentration of sodium phenolate when measured in some material entity." []
synonym: "material entity sodium phenolate concentration" EXACT []
is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity

[Term]
id: CDNO:0200618
name: concentration of sodium citrate in material entity
def: "The concentration of sodium citrate when measured in some material entity." []
synonym: "material entity sodium citrate concentration" EXACT []
is_a: CDNO:0200613 ! concentration of organic sodium salt in material entity

[Term]
id: CDNO:0200619
name: concentration of dietary sulfur in material entity
def: "The concentration of dietary sulfur when measured in some material entity." []
synonym: "material entity dietary sulfur concentration" EXACT []
xref: USDA_fdc_id:1094
xref: USDA_nutrient_nbr:308
is_a: CDNO:0200137 ! concentration of macro element in material entity

[Term]
id: CDNO:0200620
name: concentration of sulfite in material entity
def: "The concentration of sulfite when measured in some material entity." []
synonym: "material entity sulfite concentration" EXACT []
is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity

[Term]
id: CDNO:0200621
name: concentration of inorganic sulfate salt in material entity
def: "The concentration of inorganic sulfate salt when measured in some material entity." []
synonym: "material entity inorganic sulfate salt concentration" EXACT []
is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity

[Term]
id: CDNO:0200622
name: concentration of magnesium sulfate in material entity
def: "The concentration of magnesium sulfate when measured in some material entity." []
synonym: "material entity magnesium sulfate concentration" EXACT []
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity

[Term]
id: CDNO:0200623
name: concentration of iron(2+) sulfate (anhydrous) in material entity
def: "The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity." []
synonym: "material entity iron(2+) sulfate (anhydrous) concentration" EXACT []
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity
is_a: CDNO:0200652 ! concentration of inorganic iron salt in material entity

[Term]
id: CDNO:0200624
name: concentration of sodium hydrogensulfite in material entity
def: "The concentration of sodium hydrogensulfite when measured in some material entity." []
synonym: "material entity sodium hydrogensulfite concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200604

[Term]
id: CDNO:0200625
name: concentration of copper(II) sulfate in material entity
def: "The concentration of copper(II) sulfate when measured in some material entity." []
synonym: "material entity copper(II) sulfate concentration" EXACT []
is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity
is_a: CDNO:0200643 ! concentration of inorganic copper salt in material entity

[Term]
id: CDNO:0200626
name: concentration of organic sulfate in material entity
def: "The concentration of organic sulfate when measured in some material entity." []
synonym: "material entity organic sulfate concentration" EXACT []
is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity

[Term]
id: CDNO:0200627
name: concentration of organosulfur compound in material entity
def: "The concentration of organosulfur compound when measured in some material entity." []
synonym: "material entity organosulfur compound concentration" EXACT []
is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity

[Term]
id: CDNO:0200628
name: concentration of thiol in material entity
def: "The concentration of thiol when measured in some material entity." []
synonym: "material entity thiol concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200629
name: concentration of glutathione in material entity
def: "The concentration of glutathione when measured in some material entity." []
synonym: "material entity glutathione concentration" EXACT []
xref: USDA_fdc_id:2069
xref: USDA_nutrient_nbr:961
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200630
name: concentration of sulfonyldimethane in material entity
def: "The concentration of sulfonyldimethane when measured in some material entity." []
synonym: "material entity sulfonyldimethane concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200631
name: concentration of dimethyl sulfoxide in material entity
def: "The concentration of dimethyl sulfoxide when measured in some material entity." []
synonym: "material entity dimethyl sulfoxide concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200632
name: concentration of cysteine in material entity
def: "The concentration of cysteine when measured in some material entity." []
synonym: "material entity cysteine concentration" EXACT []
xref: USDA_fdc_id:1232
xref: USDA_nutrient_nbr:526
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200051

[Term]
id: CDNO:0200633
name: concentration of methionine in material entity
def: "The concentration of methionine when measured in some material entity." []
synonym: "material entity methionine concentration" EXACT []
xref: USDA_fdc_id:1215
xref: USDA_nutrient_nbr:506
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200060

[Term]
id: CDNO:0200634
name: concentration of glycosinolate in material entity
def: "The concentration of glycosinolate when measured in some material entity." []
synonym: "material entity glycosinolate concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200635
name: concentration of sinigrin in material entity
def: "The concentration of sinigrin when measured in some material entity." []
synonym: "material entity sinigrin concentration" EXACT []
is_a: CDNO:0200634 ! concentration of glycosinolate in material entity

[Term]
id: CDNO:0200636
name: concentration of isothiocyanate in material entity
def: "The concentration of isothiocyanate when measured in some material entity." []
synonym: "material entity isothiocyanate concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200637
name: concentration of allyl isothiocyanate in material entity
def: "The concentration of allyl isothiocyanate when measured in some material entity." []
synonym: "material entity allyl isothiocyanate concentration" EXACT []
is_a: CDNO:0200636 ! concentration of isothiocyanate in material entity

[Term]
id: CDNO:0200638
name: concentration of sulfur dioxide in material entity
def: "The concentration of sulfur dioxide when measured in some material entity." []
synonym: "material entity sulfur dioxide concentration" EXACT []
is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity

[Term]
id: CDNO:0200639
name: concentration of dietary chromium in material entity
def: "The concentration of dietary chromium when measured in some material entity." []
synonym: "material entity dietary chromium concentration" EXACT []
xref: USDA_fdc_id:1096
xref: USDA_nutrient_nbr:310
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200640
name: concentration of inorganic chromium salt in material entity
def: "The concentration of inorganic chromium salt when measured in some material entity." []
synonym: "material entity inorganic chromium salt concentration" EXACT []
is_a: CDNO:0200639 ! concentration of dietary chromium in material entity

[Term]
id: CDNO:0200641
name: concentration of organic chromium salt in material entity
def: "The concentration of organic chromium salt when measured in some material entity." []
synonym: "material entity organic chromium salt concentration" EXACT []
is_a: CDNO:0200639 ! concentration of dietary chromium in material entity

[Term]
id: CDNO:0200642
name: concentration of dietary copper in material entity
def: "The concentration of dietary copper when measured in some material entity." []
synonym: "material entity dietary copper concentration" EXACT []
xref: USDA_fdc_id:1098
xref: USDA_nutrient_nbr:312
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200643
name: concentration of inorganic copper salt in material entity
def: "The concentration of inorganic copper salt when measured in some material entity." []
synonym: "material entity inorganic copper salt concentration" EXACT []
is_a: CDNO:0200642 ! concentration of dietary copper in material entity

[Term]
id: CDNO:0200644
name: concentration of organic copper salt in material entity
def: "The concentration of organic copper salt when measured in some material entity." []
synonym: "material entity organic copper salt concentration" EXACT []
is_a: CDNO:0200642 ! concentration of dietary copper in material entity

[Term]
id: CDNO:0200645
name: concentration of dietary fluorine in material entity
def: "The concentration of dietary fluorine when measured in some material entity." []
synonym: "material entity dietary fluorine concentration" EXACT []
xref: USDA_fdc_id:1099
xref: USDA_nutrient_nbr:313
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200646
name: concentration of inorganic fluoride salt in material entity
def: "The concentration of inorganic fluoride salt when measured in some material entity." []
synonym: "material entity inorganic fluoride salt concentration" EXACT []
is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity

[Term]
id: CDNO:0200647
name: concentration of organic fluoride salt in material entity
def: "The concentration of organic fluoride salt when measured in some material entity." []
synonym: "material entity organic fluoride salt concentration" EXACT []
is_a: CDNO:0200645 ! concentration of dietary fluorine in material entity

[Term]
id: CDNO:0200648
name: concentration of dietary iodine in material entity
def: "The concentration of dietary iodine when measured in some material entity." []
synonym: "material entity dietary iodine concentration" EXACT []
xref: USDA_fdc_id:1100
xref: USDA_nutrient_nbr:314
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200649
name: concentration of inorganic iodine salt in material entity
def: "The concentration of inorganic iodine salt when measured in some material entity." []
synonym: "material entity inorganic iodine salt concentration" EXACT []
is_a: CDNO:0200648 ! concentration of dietary iodine in material entity

[Term]
id: CDNO:0200650
name: concentration of organic iodine salt in material entity
def: "The concentration of organic iodine salt when measured in some material entity." []
synonym: "material entity organic iodine salt concentration" EXACT []
is_a: CDNO:0200648 ! concentration of dietary iodine in material entity

[Term]
id: CDNO:0200651
name: concentration of dietary iron in material entity
def: "The concentration of dietary iron when measured in some material entity." []
synonym: "material entity dietary iron concentration" EXACT []
xref: USDA_fdc_id:1089
xref: USDA_nutrient_nbr:303
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200652
name: concentration of inorganic iron salt in material entity
def: "The concentration of inorganic iron salt when measured in some material entity." []
synonym: "material entity inorganic iron salt concentration" EXACT []
is_a: CDNO:0200651 ! concentration of dietary iron in material entity

[Term]
id: CDNO:0200653
name: concentration of iron(2+) sulfate (anhydrous) in material entity
def: "The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity." []
synonym: "material entity iron(2+) sulfate (anhydrous) concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200451

[Term]
id: CDNO:0200654
name: concentration of organic iron salt in material entity
def: "The concentration of organic iron salt when measured in some material entity." []
synonym: "material entity organic iron salt concentration" EXACT []
is_a: CDNO:0200651 ! concentration of dietary iron in material entity

[Term]
id: CDNO:0200655
name: concentration of organic iron compound in material entity
def: "The concentration of organic iron compound when measured in some material entity." []
synonym: "material entity organic iron compound concentration" EXACT []
is_a: CDNO:0200651 ! concentration of dietary iron in material entity

[Term]
id: CDNO:0200656
name: concentration of ferric ammonium citrate in material entity
def: "The concentration of ferric ammonium citrate when measured in some material entity." []
synonym: "material entity ferric ammonium citrate concentration" EXACT []
is_a: CDNO:0200655 ! concentration of organic iron compound in material entity

[Term]
id: CDNO:0200657
name: concentration of dietary manganese in material entity
def: "The concentration of dietary manganese when measured in some material entity." []
synonym: "material entity dietary manganese concentration" EXACT []
xref: USDA_fdc_id:1101
xref: USDA_nutrient_nbr:315
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200658
name: concentration of manganese(3+) in material entity
def: "The concentration of manganese(3+) when measured in some material entity." []
synonym: "material entity manganese(3+) concentration" EXACT []
is_a: CDNO:0200657 ! concentration of dietary manganese in material entity

[Term]
id: CDNO:0200659
name: concentration of inorganic manganese salt in material entity
def: "The concentration of inorganic manganese salt when measured in some material entity." []
synonym: "material entity inorganic manganese salt concentration" EXACT []
is_a: CDNO:0200657 ! concentration of dietary manganese in material entity

[Term]
id: CDNO:0200660
name: concentration of organic manganese salt in material entity
def: "The concentration of organic manganese salt when measured in some material entity." []
synonym: "material entity organic manganese salt concentration" EXACT []
is_a: CDNO:0200657 ! concentration of dietary manganese in material entity

[Term]
id: CDNO:0200661
name: concentration of dietary molybdenum in material entity
def: "The concentration of dietary molybdenum when measured in some material entity." []
synonym: "material entity dietary molybdenum concentration" EXACT []
xref: USDA_fdc_id:1102
xref: USDA_nutrient_nbr:316
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200662
name: concentration of molybdenum(6+) in material entity
def: "The concentration of molybdenum(6+) when measured in some material entity." []
synonym: "material entity molybdenum(6+) concentration" EXACT []
is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity

[Term]
id: CDNO:0200663
name: concentration of inorganic molybdenum salt in material entity
def: "The concentration of inorganic molybdenum salt when measured in some material entity." []
synonym: "material entity inorganic molybdenum salt concentration" EXACT []
is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity

[Term]
id: CDNO:0200664
name: concentration of organic molybdenum salt in material entity
def: "The concentration of organic molybdenum salt when measured in some material entity." []
synonym: "material entity organic molybdenum salt concentration" EXACT []
is_a: CDNO:0200661 ! concentration of dietary molybdenum in material entity

[Term]
id: CDNO:0200665
name: concentration of dietary selenium in material entity
def: "The concentration of dietary selenium when measured in some material entity." []
synonym: "material entity dietary selenium concentration" EXACT []
xref: USDA_fdc_id:1103
xref: USDA_nutrient_nbr:317
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200666
name: concentration of selenium(4+) in material entity
def: "The concentration of selenium(4+) when measured in some material entity." []
synonym: "material entity selenium(4+) concentration" EXACT []
is_a: CDNO:0200665 ! concentration of dietary selenium in material entity

[Term]
id: CDNO:0200667
name: concentration of selenium(6+) in material entity
def: "The concentration of selenium(6+) when measured in some material entity." []
synonym: "material entity selenium(6+) concentration" EXACT []
is_a: CDNO:0200665 ! concentration of dietary selenium in material entity

[Term]
id: CDNO:0200668
name: concentration of inorganic selenium salt in material entity
def: "The concentration of inorganic selenium salt when measured in some material entity." []
synonym: "material entity inorganic selenium salt concentration" EXACT []
is_a: CDNO:0200665 ! concentration of dietary selenium in material entity

[Term]
id: CDNO:0200669
name: concentration of organic selenium salt in material entity
def: "The concentration of organic selenium salt when measured in some material entity." []
synonym: "material entity organic selenium salt concentration" EXACT []
is_a: CDNO:0200665 ! concentration of dietary selenium in material entity

[Term]
id: CDNO:0200670
name: concentration of dietary zinc in material entity
def: "The concentration of dietary zinc when measured in some material entity." []
synonym: "material entity dietary zinc concentration" EXACT []
xref: USDA_fdc_id:1095
xref: USDA_nutrient_nbr:309
is_a: CDNO:0200146 ! concentration of trace element in material entity

[Term]
id: CDNO:0200671
name: concentration of inorganic zinc salt in material entity
def: "The concentration of inorganic zinc salt when measured in some material entity." []
synonym: "material entity inorganic zinc salt concentration" EXACT []
is_a: CDNO:0200670 ! concentration of dietary zinc in material entity

[Term]
id: CDNO:0200672
name: concentration of organic zinc salt in material entity
def: "The concentration of organic zinc salt when measured in some material entity." []
synonym: "material entity organic zinc salt concentration" EXACT []
is_a: CDNO:0200670 ! concentration of dietary zinc in material entity

[Term]
id: CDNO:0200673
name: concentration of collagen in material entity
def: "The concentration of collagen when measured in some material entity." []
synonym: "material entity collagen concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200674
name: concentration of elastin in material entity
def: "The concentration of elastin when measured in some material entity." []
synonym: "material entity elastin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200675
name: concentration of fibrin in material entity
def: "The concentration of fibrin when measured in some material entity." []
synonym: "material entity fibrin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200676
name: concentration of hemoglobin in material entity
def: "The concentration of hemoglobin when measured in some material entity." []
synonym: "material entity hemoglobin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200677
name: concentration of myoglobin in material entity
def: "The concentration of myoglobin when measured in some material entity." []
synonym: "material entity myoglobin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200678
name: concentration of beta-lactoglobulin in material entity
def: "The concentration of beta-lactoglobulin when measured in some material entity." []
synonym: "material entity beta-lactoglobulin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200679
name: concentration of napin in material entity
def: "The concentration of napin when measured in some material entity." []
synonym: "material entity napin concentration" EXACT []
is_a: CDNO:0200041 ! concentration of seed storage protein in material entity

[Term]
id: CDNO:0200680
name: concentration of gliadin in material entity
def: "The concentration of gliadin when measured in some material entity." []
synonym: "material entity gliadin concentration" EXACT []
is_a: CDNO:0200040 ! concentration of protein in material entity

[Term]
id: CDNO:0200681
name: concentration of L-fucose in material entity
def: "The concentration of L-fucose when measured in some material entity." []
synonym: "material entity L-fucose concentration" EXACT []
is_a: CDNO:0200018 ! concentration of fucose in material entity

[Term]
id: CDNO:0200682
name: concentration of D-xylose in material entity
def: "The concentration of D-xylose when measured in some material entity." []
synonym: "material entity D-xylose concentration" EXACT []
is_a: CDNO:0200019 ! concentration of xylose in material entity

[Term]
id: CDNO:0200683
name: concentration of L-arabinofuranose in material entity
def: "The concentration of L-arabinofuranose when measured in some material entity." []
synonym: "material entity L-arabinofuranose concentration" EXACT []
is_a: CDNO:0200020 ! concentration of arabinose in material entity

[Term]
id: CDNO:0200684
name: concentration of L-arabinopyranose in material entity
def: "The concentration of L-arabinopyranose when measured in some material entity." []
synonym: "material entity L-arabinopyranose concentration" EXACT []
is_a: CDNO:0200020 ! concentration of arabinose in material entity

[Term]
id: CDNO:0200685
name: concentration of lactose in material entity
def: "The concentration of lactose when measured in some material entity." []
synonym: "material entity lactose concentration" EXACT []
xref: INFOODs:LACS
xref: USDA_fdc_id:1013
xref: USDA_nutrient_nbr:213
is_a: CDNO:0200024 ! concentration of disaccharide in material entity
is_a: CDNO:0200034 ! concentration of free sugar in material entity

[Term]
id: CDNO:0200686
name: concentration of lactulose in material entity
def: "The concentration of lactulose when measured in some material entity." []
synonym: "material entity lactulose concentration" EXACT []
is_a: CDNO:0200024 ! concentration of disaccharide in material entity

[Term]
id: CDNO:0200687
name: concentration of D-mannose in material entity
def: "The concentration of D-mannose when measured in some material entity." []
synonym: "material entity D-mannose concentration" EXACT []
is_a: CDNO:0200022 ! concentration of mannose in material entity

[Term]
id: CDNO:0200688
name: concentration of β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc in material entity
def: "The concentration of β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc when measured in some material entity." []
synonym: "material entity β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc concentration" EXACT []
is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity

[Term]
id: CDNO:0200689
name: concentration of dextrins in material entity
def: "The concentration of dextrins when measured in some material entity." []
synonym: "material entity dextrins concentration" EXACT []
xref: INFOODs:DEXTN
is_a: CDNO:0200468 ! concentration of glucan in material entity

[Term]
id: CDNO:0200690
name: concentration of maltodextrin in material entity
def: "The concentration of maltodextrin when measured in some material entity." []
synonym: "material entity maltodextrin concentration" EXACT []
xref: INFOODs:MALTDEX
is_a: CDNO:0200689 ! concentration of dextrins in material entity

[Term]
id: CDNO:0200691
name: concentration of cyclodextrin in material entity
def: "The concentration of cyclodextrin when measured in some material entity." []
synonym: "material entity cyclodextrin concentration" EXACT []
is_a: CDNO:0200690 ! concentration of maltodextrin in material entity

[Term]
id: CDNO:0200692
name: concentration of amylodextrin in material entity
def: "The concentration of amylodextrin when measured in some material entity." []
synonym: "material entity amylodextrin concentration" EXACT []
is_a: CDNO:0200689 ! concentration of dextrins in material entity

[Term]
id: CDNO:0200693
name: concentration of cellodextrin in material entity
def: "The concentration of cellodextrin when measured in some material entity." []
synonym: "material entity cellodextrin concentration" EXACT []
is_a: CDNO:0200689 ! concentration of dextrins in material entity

[Term]
id: CDNO:0200694
name: concentration of gum in material entity
def: "The concentration of gum when measured in some material entity." []
synonym: "material entity gum concentration" EXACT []
xref: INFOODs:GUMS
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity

[Term]
id: CDNO:0200695
name: concentration of heteroglycan in material entity
def: "The concentration of heteroglycan when measured in some material entity." []
synonym: "material entity heteroglycan concentration" EXACT []
is_a: CDNO:0200694 ! concentration of gum in material entity

[Term]
id: CDNO:0200696
name: concentration of alginic acid in material entity
def: "The concentration of alginic acid when measured in some material entity." []
synonym: "material entity alginic acid concentration" EXACT []
is_a: CDNO:0200695 ! concentration of heteroglycan in material entity

[Term]
id: CDNO:0200697
name: concentration of carrageenan in material entity
def: "The concentration of carrageenan when measured in some material entity." []
synonym: "material entity carrageenan concentration" EXACT []
is_a: CDNO:0200694 ! concentration of gum in material entity

[Term]
id: CDNO:0200698
name: concentration of ι-carrageenan in material entity
def: "The concentration of ι-carrageenan when measured in some material entity." []
synonym: "material entity ι-carrageenan concentration" EXACT []
is_a: CDNO:0200697 ! concentration of carrageenan in material entity

[Term]
id: CDNO:0200699
name: concentration of κ-carrageenan in material entity
def: "The concentration of κ-carrageenan when measured in some material entity." []
synonym: "material entity κ-carrageenan concentration" EXACT []
is_a: CDNO:0200697 ! concentration of carrageenan in material entity

[Term]
id: CDNO:0200700
name: concentration of λ-carrageenan in material entity
def: "The concentration of λ-carrageenan when measured in some material entity." []
synonym: "material entity λ-carrageenan concentration" EXACT []
is_a: CDNO:0200697 ! concentration of carrageenan in material entity

[Term]
id: CDNO:0200701
name: concentration of xanthan in material entity
def: "The concentration of xanthan when measured in some material entity." []
synonym: "material entity xanthan concentration" EXACT []
is_a: CDNO:0200694 ! concentration of gum in material entity

[Term]
id: CDNO:0200702
name: concentration of ketose in material entity
def: "The concentration of ketose when measured in some material entity." []
synonym: "material entity ketose concentration" EXACT []
is_a: CDNO:0200012 ! concentration of monosaccharide in material entity

[Term]
id: CDNO:0200703
name: concentration of ketohexose in material entity
def: "The concentration of ketohexose when measured in some material entity." []
synonym: "material entity ketohexose concentration" EXACT []
is_a: CDNO:0200702 ! concentration of ketose in material entity

[Term]
id: CDNO:0200704
name: concentration of psicose in material entity
def: "The concentration of psicose when measured in some material entity." []
synonym: "material entity psicose concentration" EXACT []
is_a: CDNO:0200703 ! concentration of ketohexose in material entity

[Term]
id: CDNO:0200705
name: concentration of polyol in material entity
def: "The concentration of polyol when measured in some material entity." []
synonym: "material entity polyol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200444

[Term]
id: CDNO:0200706
name: concentration of maltitol in material entity
def: "The concentration of maltitol when measured in some material entity." []
synonym: "material entity maltitol concentration" EXACT []
xref: INFOODs:MALTL
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200707
name: concentration of mannitol in material entity
def: "The concentration of mannitol when measured in some material entity." []
synonym: "material entity mannitol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200445

[Term]
id: CDNO:0200708
name: concentration of glycerol in material entity
def: "The concentration of glycerol when measured in some material entity." []
synonym: "material entity glycerol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200451

[Term]
id: CDNO:0200709
name: concentration of glucitol in material entity
def: "The concentration of glucitol when measured in some material entity." []
synonym: "material entity glucitol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200447

[Term]
id: CDNO:0200710
name: concentration of xylitol in material entity
def: "The concentration of xylitol when measured in some material entity." []
synonym: "material entity xylitol concentration" EXACT []
property_value: IAO:0000231 "The equivalency statement has been duplicated" xsd:string
is_obsolete: true
replaced_by: CDNO:0200446

[Term]
id: CDNO:0200711
name: concentration of lactitol in material entity
def: "The concentration of lactitol when measured in some material entity." []
synonym: "material entity lactitol concentration" EXACT []
xref: INFOODs:LACTL
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200712
name: concentration of isomalt in material entity
def: "The concentration of isomalt when measured in some material entity." []
synonym: "material entity isomalt concentration" EXACT []
xref: INFOODs:ISOMALT
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200713
name: concentration of erythritol in material entity
def: "The concentration of erythritol when measured in some material entity." []
synonym: "material entity erythritol concentration" EXACT []
xref: INFOODs:ERYTHL
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200714
name: concentration of alditol in material entity
def: "The concentration of alditol when measured in some material entity." []
synonym: "material entity alditol concentration" EXACT []
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200715
name: concentration of D-galacturonic acid in material entity
def: "The concentration of D-galacturonic acid when measured in some material entity." []
synonym: "material entity D-galacturonic acid concentration" EXACT []
is_a: CDNO:0200017 ! concentration of galacturonic acid in material entity

[Term]
id: CDNO:0200716
name: concentration of 6-O-α-D-glucopyranosyl-D-fructofuranose in material entity
def: "The concentration of 6-O-α-D-glucopyranosyl-D-fructofuranose when measured in some material entity." []
synonym: "material entity 6-O-α-D-glucopyranosyl-D-fructofuranose concentration" EXACT []
is_a: CDNO:0200024 ! concentration of disaccharide in material entity

[Term]
id: CDNO:0200717
name: concentration of sialic acid in material entity
def: "The concentration of sialic acid when measured in some material entity." []
synonym: "material entity sialic acid concentration" EXACT []
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200718
name: concentration of Polydextrose in material entity
def: "The concentration of Polydextrose when measured in some material entity." []
synonym: "material entity Polydextrose concentration" EXACT []
is_a: CDNO:0200005 ! concentration of carbohydrate in material entity

[Term]
id: CDNO:0200719
name: concentration of chitosan in material entity
def: "The concentration of chitosan when measured in some material entity." []
synonym: "material entity chitosan concentration" EXACT []
is_a: CDNO:0201040 ! concentration of high molecular weight dietary fibre in material entity
is_a: CDNO:0201043 ! concentration of viscous dietary fibre in material entity
is_a: CDNO:0201046 ! concentration of soluble dietary fibre precipitate (SDFP) in material entity
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0200720
name: concentration of 8,5'-diferulic acid in material entity
def: "The concentration of 8,5'-diferulic acid when measured in some material entity." []
synonym: "material entity 8,5'-diferulic acid concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200721
name: concentration of piceatannol in material entity
def: "The concentration of piceatannol when measured in some material entity." []
synonym: "material entity piceatannol concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200722
name: concentration of acteoside in material entity
def: "The concentration of acteoside when measured in some material entity." []
synonym: "material entity acteoside concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200723
name: concentration of pelargonin in material entity
def: "The concentration of pelargonin when measured in some material entity." []
synonym: "material entity pelargonin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200724
name: concentration of (+)-pinoresinol in material entity
def: "The concentration of (+)-pinoresinol when measured in some material entity." []
synonym: "material entity (+)-pinoresinol concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200725
name: concentration of (-)-secoisolariciresinol in material entity
def: "The concentration of (-)-secoisolariciresinol when measured in some material entity." []
synonym: "material entity (-)-secoisolariciresinol concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200726
name: concentration of demethoxycurcumin in material entity
def: "The concentration of demethoxycurcumin when measured in some material entity." []
synonym: "material entity demethoxycurcumin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200727
name: concentration of (-)-matairesinol in material entity
def: "The concentration of (-)-matairesinol when measured in some material entity." []
synonym: "material entity (-)-matairesinol concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200728
name: concentration of bisdemethoxycurcumin in material entity
def: "The concentration of bisdemethoxycurcumin when measured in some material entity." []
synonym: "material entity bisdemethoxycurcumin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200729
name: concentration of (+)-catechin-3'-methyl ether in material entity
def: "The concentration of (+)-catechin-3'-methyl ether when measured in some material entity." []
synonym: "material entity (+)-catechin-3'-methyl ether concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200730
name: concentration of 4'-O-methyl-(−)-epicatechin in material entity
def: "The concentration of 4'-O-methyl-(−)-epicatechin when measured in some material entity." []
synonym: "material entity 4'-O-methyl-(−)-epicatechin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200731
name: concentration of curcumin in material entity
def: "The concentration of curcumin when measured in some material entity." []
synonym: "material entity curcumin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200732
name: concentration of (2-cis,6-cis)-farnesol in material entity
def: "The concentration of (2-cis,6-cis)-farnesol when measured in some material entity." []
synonym: "material entity (2-cis,6-cis)-farnesol concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200733
name: concentration of (E)-trans-miyabenol C in material entity
def: "The concentration of (E)-trans-miyabenol C when measured in some material entity." []
synonym: "material entity (E)-trans-miyabenol C concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200734
name: concentration of trans-rhaponticin in material entity
def: "The concentration of trans-rhaponticin when measured in some material entity." []
synonym: "material entity trans-rhaponticin concentration" EXACT []
is_a: CDNO:0200221 ! concentration of polyphenol in material entity

[Term]
id: CDNO:0200735
name: concentration of stilbenol in material entity
def: "The concentration of stilbenol when measured in some material entity." []
synonym: "material entity stilbenol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200736
name: concentration of pinosylvin in material entity
def: "The concentration of pinosylvin when measured in some material entity." []
synonym: "material entity pinosylvin concentration" EXACT []
is_a: CDNO:0200735 ! concentration of stilbenol in material entity

[Term]
id: CDNO:0200737
name: concentration of resveratrol sulfate in material entity
def: "The concentration of resveratrol sulfate when measured in some material entity." []
synonym: "material entity resveratrol sulfate concentration" EXACT []
is_a: CDNO:0200735 ! concentration of stilbenol in material entity

[Term]
id: CDNO:0200738
name: concentration of guaiacol in material entity
def: "The concentration of guaiacol when measured in some material entity." []
synonym: "material entity guaiacol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200739
name: concentration of (E)-sinapaldehyde in material entity
def: "The concentration of (E)-sinapaldehyde when measured in some material entity." []
synonym: "material entity (E)-sinapaldehyde concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200740
name: concentration of 4-hydroxyphenylacetic acid in material entity
def: "The concentration of 4-hydroxyphenylacetic acid when measured in some material entity." []
synonym: "material entity 4-hydroxyphenylacetic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200741
name: concentration of hydroxybenzaldehyde in material entity
def: "The concentration of hydroxybenzaldehyde when measured in some material entity." []
synonym: "material entity hydroxybenzaldehyde concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200742
name: concentration of 4-hydroxybenzaldehyde in material entity
def: "The concentration of 4-hydroxybenzaldehyde when measured in some material entity." []
synonym: "material entity 4-hydroxybenzaldehyde concentration" EXACT []
is_a: CDNO:0200741 ! concentration of hydroxybenzaldehyde in material entity

[Term]
id: CDNO:0200743
name: concentration of benzenetriol in material entity
def: "The concentration of benzenetriol when measured in some material entity." []
synonym: "material entity benzenetriol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200744
name: concentration of digallic acid in material entity
def: "The concentration of digallic acid when measured in some material entity." []
synonym: "material entity digallic acid concentration" EXACT []
is_a: CDNO:0200743 ! concentration of benzenetriol in material entity

[Term]
id: CDNO:0200745
name: concentration of pyrogallol in material entity
def: "The concentration of pyrogallol when measured in some material entity." []
synonym: "material entity pyrogallol concentration" EXACT []
is_a: CDNO:0200743 ! concentration of benzenetriol in material entity

[Term]
id: CDNO:0200746
name: concentration of Dodecyl gallate in material entity
def: "The concentration of Dodecyl gallate when measured in some material entity." []
synonym: "material entity Dodecyl gallate concentration" EXACT []
is_a: CDNO:0200743 ! concentration of benzenetriol in material entity

[Term]
id: CDNO:0200747
name: concentration of trans-2-coumaric acid in material entity
def: "The concentration of trans-2-coumaric acid when measured in some material entity." []
synonym: "material entity trans-2-coumaric acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200748
name: concentration of vanillin in material entity
def: "The concentration of vanillin when measured in some material entity." []
synonym: "material entity vanillin concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200749
name: concentration of eugenol in material entity
def: "The concentration of eugenol when measured in some material entity." []
synonym: "material entity eugenol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200750
name: concentration of benzenediols in material entity
def: "The concentration of benzenediols when measured in some material entity." []
synonym: "material entity benzenediols concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200751
name: concentration of 3,4-dihydroxybenzaldehyde in material entity
def: "The concentration of 3,4-dihydroxybenzaldehyde when measured in some material entity." []
synonym: "material entity 3,4-dihydroxybenzaldehyde concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200752
name: concentration of 5-heptadecylresorcinol in material entity
def: "The concentration of 5-heptadecylresorcinol when measured in some material entity." []
synonym: "material entity 5-heptadecylresorcinol concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200753
name: concentration of 5-tricosylresorcinol in material entity
def: "The concentration of 5-tricosylresorcinol when measured in some material entity." []
synonym: "material entity 5-tricosylresorcinol concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200754
name: concentration of cardol in material entity
def: "The concentration of cardol when measured in some material entity." []
synonym: "material entity cardol concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200755
name: concentration of 3,5-dihydroxybenzoic acid in material entity
def: "The concentration of 3,5-dihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 3,5-dihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200756
name: concentration of 2',4'-dihydroxyacetophenone in material entity
def: "The concentration of 2',4'-dihydroxyacetophenone when measured in some material entity." []
synonym: "material entity 2',4'-dihydroxyacetophenone concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200757
name: concentration of hydroquinone in material entity
def: "The concentration of hydroquinone when measured in some material entity." []
synonym: "material entity hydroquinone concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200758
name: concentration of dopamine in material entity
def: "The concentration of dopamine when measured in some material entity." []
synonym: "material entity dopamine concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200759
name: concentration of resorcinol in material entity
def: "The concentration of resorcinol when measured in some material entity." []
synonym: "material entity resorcinol concentration" EXACT []
is_a: CDNO:0200750 ! concentration of benzenediols in material entity

[Term]
id: CDNO:0200760
name: concentration of 2-(4-hydroxyphenyl)ethanol in material entity
def: "The concentration of 2-(4-hydroxyphenyl)ethanol when measured in some material entity." []
synonym: "material entity 2-(4-hydroxyphenyl)ethanol concentration" EXACT []
xref: USDA_fdc_id:1206
xref: USDA_nutrient_nbr:466
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200761
name: concentration of 4-hydroxystyrene in material entity
def: "The concentration of 4-hydroxystyrene when measured in some material entity." []
synonym: "material entity 4-hydroxystyrene concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200762
name: concentration of 2-methoxy-4-vinylphenol in material entity
def: "The concentration of 2-methoxy-4-vinylphenol when measured in some material entity." []
synonym: "material entity 2-methoxy-4-vinylphenol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200763
name: concentration of (−)-lariciresinol in material entity
def: "The concentration of (−)-lariciresinol when measured in some material entity." []
synonym: "material entity (−)-lariciresinol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200764
name: concentration of (+)-lariciresinol in material entity
def: "The concentration of (+)-lariciresinol when measured in some material entity." []
synonym: "material entity (+)-lariciresinol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200765
name: concentration of Sesamolinol in material entity
def: "The concentration of Sesamolinol when measured in some material entity." []
synonym: "material entity Sesamolinol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200766
name: concentration of 2-O-sulfate-4-hydroxyacetophenone in material entity
def: "The concentration of 2-O-sulfate-4-hydroxyacetophenone when measured in some material entity." []
synonym: "material entity 2-O-sulfate-4-hydroxyacetophenone concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200767
name: concentration of 2,3-dihydrobiochanin A in material entity
def: "The concentration of 2,3-dihydrobiochanin A when measured in some material entity." []
synonym: "material entity 2,3-dihydrobiochanin A concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200768
name: concentration of 4-hydroxymandelic acid in material entity
def: "The concentration of 4-hydroxymandelic acid when measured in some material entity." []
synonym: "material entity 4-hydroxymandelic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200769
name: concentration of vestitone in material entity
def: "The concentration of vestitone when measured in some material entity." []
synonym: "material entity vestitone concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200770
name: concentration of 3-hydroxyphenylacetic acid in material entity
def: "The concentration of 3-hydroxyphenylacetic acid when measured in some material entity." []
synonym: "material entity 3-hydroxyphenylacetic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200771
name: concentration of (2-hydroxyphenyl)acetic acid in material entity
def: "The concentration of (2-hydroxyphenyl)acetic acid when measured in some material entity." []
synonym: "material entity (2-hydroxyphenyl)acetic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200772
name: concentration of Paeonol in material entity
def: "The concentration of Paeonol when measured in some material entity." []
synonym: "material entity Paeonol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200773
name: concentration of m-hydroxyhippuric acid in material entity
def: "The concentration of m-hydroxyhippuric acid when measured in some material entity." []
synonym: "material entity m-hydroxyhippuric acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200774
name: concentration of 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid in material entity
def: "The concentration of 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid when measured in some material entity." []
synonym: "material entity 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200775
name: concentration of deoxyhumulone in material entity
def: "The concentration of deoxyhumulone when measured in some material entity." []
synonym: "material entity deoxyhumulone concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200776
name: concentration of tyramine in material entity
def: "The concentration of tyramine when measured in some material entity." []
synonym: "material entity tyramine concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200777
name: concentration of 3-(2-hydroxyphenyl)propanoic acid in material entity
def: "The concentration of 3-(2-hydroxyphenyl)propanoic acid when measured in some material entity." []
synonym: "material entity 3-(2-hydroxyphenyl)propanoic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200778
name: concentration of kievitone in material entity
def: "The concentration of kievitone when measured in some material entity." []
synonym: "material entity kievitone concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200779
name: concentration of vanillyl alcohol in material entity
def: "The concentration of vanillyl alcohol when measured in some material entity." []
synonym: "material entity vanillyl alcohol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200780
name: concentration of vanillylmandelic acid in material entity
def: "The concentration of vanillylmandelic acid when measured in some material entity." []
synonym: "material entity vanillylmandelic acid concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200781
name: concentration of serotonin in material entity
def: "The concentration of serotonin when measured in some material entity." []
synonym: "material entity serotonin concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200782
name: concentration of dopamine 3-O-sulfate in material entity
def: "The concentration of dopamine 3-O-sulfate when measured in some material entity." []
synonym: "material entity dopamine 3-O-sulfate concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200783
name: concentration of gentisyl alcohol in material entity
def: "The concentration of gentisyl alcohol when measured in some material entity." []
synonym: "material entity gentisyl alcohol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200784
name: concentration of quinol sulfate in material entity
def: "The concentration of quinol sulfate when measured in some material entity." []
synonym: "material entity quinol sulfate concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200785
name: concentration of biphenyl-2-ol in material entity
def: "The concentration of biphenyl-2-ol when measured in some material entity." []
synonym: "material entity biphenyl-2-ol concentration" EXACT []
is_a: CDNO:0200220 ! concentration of phenols in material entity

[Term]
id: CDNO:0200786
name: concentration of (3,4-dihydroxyphenyl)acetic acid in material entity
def: "The concentration of (3,4-dihydroxyphenyl)acetic acid when measured in some material entity." []
synonym: "material entity (3,4-dihydroxyphenyl)acetic acid concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200787
name: concentration of 3,4-dihydroxybenzoic acid in material entity
def: "The concentration of 3,4-dihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 3,4-dihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200788
name: concentration of 4-methylcatechol in material entity
def: "The concentration of 4-methylcatechol when measured in some material entity." []
synonym: "material entity 4-methylcatechol concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200789
name: concentration of 3-methylcatechol in material entity
def: "The concentration of 3-methylcatechol when measured in some material entity." []
synonym: "material entity 3-methylcatechol concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200790
name: concentration of 3,4-dihydroxyphenylethyleneglycol in material entity
def: "The concentration of 3,4-dihydroxyphenylethyleneglycol when measured in some material entity." []
synonym: "material entity 3,4-dihydroxyphenylethyleneglycol concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200791
name: concentration of 3-phenylpropionic acid in material entity
def: "The concentration of 3-phenylpropionic acid when measured in some material entity." []
synonym: "material entity 3-phenylpropionic acid concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200792
name: concentration of 3-O-methylgallic acid in material entity
def: "The concentration of 3-O-methylgallic acid when measured in some material entity." []
synonym: "material entity 3-O-methylgallic acid concentration" EXACT []
is_a: CDNO:0200229 ! concentration of catechol in material entity

[Term]
id: CDNO:0200793
name: concentration of anthoxanthin in material entity
def: "The concentration of anthoxanthin when measured in some material entity." []
synonym: "material entity anthoxanthin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200794
name: concentration of flavones in material entity
def: "The concentration of flavones when measured in some material entity." []
synonym: "material entity flavones concentration" EXACT []
is_a: CDNO:0200793 ! concentration of anthoxanthin in material entity

[Term]
id: CDNO:0200795
name: concentration of diosmetin in material entity
def: "The concentration of diosmetin when measured in some material entity." []
synonym: "material entity diosmetin concentration" EXACT []
xref: USDA_fdc_id:1381
xref: USDA_nutrient_nbr:772
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200796
name: concentration of myricetin in material entity
def: "The concentration of myricetin when measured in some material entity." []
synonym: "material entity myricetin concentration" EXACT []
xref: USDA_fdc_id:1390
xref: USDA_nutrient_nbr:788
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200797
name: concentration of hydroxyflavone in material entity
def: "The concentration of hydroxyflavone when measured in some material entity." []
synonym: "material entity hydroxyflavone concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200798
name: concentration of luteolin 7-O-neohesperidoside in material entity
def: "The concentration of luteolin 7-O-neohesperidoside when measured in some material entity." []
synonym: "material entity luteolin 7-O-neohesperidoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200799
name: concentration of isopimpinellin in material entity
def: "The concentration of isopimpinellin when measured in some material entity." []
synonym: "material entity isopimpinellin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200800
name: concentration of kaempferol 3-O-beta-D-glucoside in material entity
def: "The concentration of kaempferol 3-O-beta-D-glucoside when measured in some material entity." []
synonym: "material entity kaempferol 3-O-beta-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200801
name: concentration of rutin in material entity
def: "The concentration of rutin when measured in some material entity." []
synonym: "material entity rutin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200802
name: concentration of naringenin 7-O-β-D-glucoside in material entity
def: "The concentration of naringenin 7-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity naringenin 7-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200803
name: concentration of luteolin 7-O-beta-D-glucoside in material entity
def: "The concentration of luteolin 7-O-beta-D-glucoside when measured in some material entity." []
synonym: "material entity luteolin 7-O-beta-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200804
name: concentration of quercetin 3-O-beta-D-glucofuranoside in material entity
def: "The concentration of quercetin 3-O-beta-D-glucofuranoside when measured in some material entity." []
synonym: "material entity quercetin 3-O-beta-D-glucofuranoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200805
name: concentration of luteolin 7-O-beta-D-glucosiduronic acid in material entity
def: "The concentration of luteolin 7-O-beta-D-glucosiduronic acid when measured in some material entity." []
synonym: "material entity luteolin 7-O-beta-D-glucosiduronic acid concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200806
name: concentration of apigenin 7-O-beta-D-glucoside in material entity
def: "The concentration of apigenin 7-O-beta-D-glucoside when measured in some material entity." []
synonym: "material entity apigenin 7-O-beta-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200807
name: concentration of quercitrin in material entity
def: "The concentration of quercitrin when measured in some material entity." []
synonym: "material entity quercitrin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200808
name: concentration of (S)-naringenin in material entity
def: "The concentration of (S)-naringenin when measured in some material entity." []
synonym: "material entity (S)-naringenin concentration" EXACT []
is_a: CDNO:0200282 ! concentration of naringenin in material entity
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200809
name: concentration of galangin in material entity
def: "The concentration of galangin when measured in some material entity." []
synonym: "material entity galangin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200810
name: concentration of kaempferide in material entity
def: "The concentration of kaempferide when measured in some material entity." []
synonym: "material entity kaempferide concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200811
name: concentration of luteolin 7-O-(6-O-malonyl-β-D-glucoside) in material entity
def: "The concentration of luteolin 7-O-(6-O-malonyl-β-D-glucoside) when measured in some material entity." []
synonym: "material entity luteolin 7-O-(6-O-malonyl-β-D-glucoside) concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200812
name: concentration of quercetin 3,4'-di-O-β-D-glucoside in material entity
def: "The concentration of quercetin 3,4'-di-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity quercetin 3,4'-di-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200813
name: concentration of quercetin 7,4'-di-O-β-D-glucoside in material entity
def: "The concentration of quercetin 7,4'-di-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity quercetin 7,4'-di-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200814
name: concentration of kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside in material entity
def: "The concentration of kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside when measured in some material entity." []
synonym: "material entity kaempferol 3-O-β-D-glucosyl-(1→2)-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200815
name: concentration of quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside in material entity
def: "The concentration of quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside when measured in some material entity." []
synonym: "material entity quercetin 3-O-β-D-glucosyl-(1→2)-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200816
name: concentration of isorhamnetin in material entity
def: "The concentration of isorhamnetin when measured in some material entity." []
synonym: "material entity isorhamnetin concentration" EXACT []
xref: USDA_fdc_id:1387
xref: USDA_nutrient_nbr:785
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200817
name: concentration of quercetin 3-O-β-D-galactopyranoside in material entity
def: "The concentration of quercetin 3-O-β-D-galactopyranoside when measured in some material entity." []
synonym: "material entity quercetin 3-O-β-D-galactopyranoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200818
name: concentration of 4',5,7-trihydroxy-3'-methoxyflavone in material entity
def: "The concentration of 4',5,7-trihydroxy-3'-methoxyflavone when measured in some material entity." []
synonym: "material entity 4',5,7-trihydroxy-3'-methoxyflavone concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200819
name: concentration of kaempferol 3-O-β-D-galactoside in material entity
def: "The concentration of kaempferol 3-O-β-D-galactoside when measured in some material entity." []
synonym: "material entity kaempferol 3-O-β-D-galactoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200820
name: concentration of fisetin in material entity
def: "The concentration of fisetin when measured in some material entity." []
synonym: "material entity fisetin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200821
name: concentration of 3',5'-di-O-methyltricetin in material entity
def: "The concentration of 3',5'-di-O-methyltricetin when measured in some material entity." []
synonym: "material entity 3',5'-di-O-methyltricetin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200822
name: concentration of lucenin-2 in material entity
def: "The concentration of lucenin-2 when measured in some material entity." []
synonym: "material entity lucenin-2 concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200823
name: concentration of quercetin 3-O-β-D-glucopyranoside in material entity
def: "The concentration of quercetin 3-O-β-D-glucopyranoside when measured in some material entity." []
synonym: "material entity quercetin 3-O-β-D-glucopyranoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200824
name: concentration of kaempferol 3-O-glucuronide in material entity
def: "The concentration of kaempferol 3-O-glucuronide when measured in some material entity." []
synonym: "material entity kaempferol 3-O-glucuronide concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200825
name: concentration of quercetin 4ʼ-O-β-D-glucopyranoside in material entity
def: "The concentration of quercetin 4ʼ-O-β-D-glucopyranoside when measured in some material entity." []
synonym: "material entity quercetin 4ʼ-O-β-D-glucopyranoside concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200826
name: concentration of flavonols in material entity
def: "The concentration of flavonols when measured in some material entity." []
synonym: "material entity flavonols concentration" EXACT []
xref: USDA_fdc_id:1386
xref: USDA_nutrient_nbr:784
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200827
name: concentration of isoorientin in material entity
def: "The concentration of isoorientin when measured in some material entity." []
synonym: "material entity isoorientin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200828
name: concentration of miquelianin in material entity
def: "The concentration of miquelianin when measured in some material entity." []
synonym: "material entity miquelianin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200829
name: concentration of eupatilin in material entity
def: "The concentration of eupatilin when measured in some material entity." []
synonym: "material entity eupatilin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200830
name: concentration of cyanin in material entity
def: "The concentration of cyanin when measured in some material entity." []
synonym: "material entity cyanin concentration" EXACT []
is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity

[Term]
id: CDNO:0200831
name: concentration of galangin 3,5,7-trimethyl ether in material entity
def: "The concentration of galangin 3,5,7-trimethyl ether when measured in some material entity." []
synonym: "material entity galangin 3,5,7-trimethyl ether concentration" EXACT []
is_a: CDNO:0200290 ! concentration of flavone in material entity

[Term]
id: CDNO:0200832
name: concentration of anthocyanin cation in material entity
def: "The concentration of anthocyanin cation when measured in some material entity." []
synonym: "material entity anthocyanin cation concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200833
name: concentration of Tulipanin in material entity
def: "The concentration of Tulipanin when measured in some material entity." []
synonym: "material entity Tulipanin concentration" EXACT []
is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity

[Term]
id: CDNO:0200834
name: concentration of petunidin in material entity
def: "The concentration of petunidin when measured in some material entity." []
synonym: "material entity petunidin concentration" EXACT []
xref: USDA_fdc_id:1361
xref: USDA_nutrient_nbr:746
is_a: CDNO:0200832 ! concentration of anthocyanin cation in material entity

[Term]
id: CDNO:0200835
name: concentration of Dalbergin in material entity
def: "The concentration of Dalbergin when measured in some material entity." []
synonym: "material entity Dalbergin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200836
name: concentration of pelargonidin 3-O-beta-D-glucoside in material entity
def: "The concentration of pelargonidin 3-O-beta-D-glucoside when measured in some material entity." []
synonym: "material entity pelargonidin 3-O-beta-D-glucoside concentration" EXACT []
is_a: CDNO:0200835 ! concentration of Dalbergin in material entity

[Term]
id: CDNO:0200837
name: concentration of peonidin 3-O-β-D-glucoside in material entity
def: "The concentration of peonidin 3-O-β-D-glucoside when measured in some material entity." []
synonym: "material entity peonidin 3-O-β-D-glucoside concentration" EXACT []
is_a: CDNO:0200835 ! concentration of Dalbergin in material entity

[Term]
id: CDNO:0200838
name: concentration of isoliquiritigenin in material entity
def: "The concentration of isoliquiritigenin when measured in some material entity." []
synonym: "material entity isoliquiritigenin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200839
name: concentration of trilobatin in material entity
def: "The concentration of trilobatin when measured in some material entity." []
synonym: "material entity trilobatin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200840
name: concentration of 3,6,9-trihydroxypterocarpan in material entity
def: "The concentration of 3,6,9-trihydroxypterocarpan when measured in some material entity." []
synonym: "material entity 3,6,9-trihydroxypterocarpan concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200841
name: concentration of phaseollidin in material entity
def: "The concentration of phaseollidin when measured in some material entity." []
synonym: "material entity phaseollidin concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200842
name: concentration of delphinidin chloride in material entity
def: "The concentration of delphinidin chloride when measured in some material entity." []
synonym: "material entity delphinidin chloride concentration" EXACT []
is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity

[Term]
id: CDNO:0200843
name: concentration of pelargonidin chloride in material entity
def: "The concentration of pelargonidin chloride when measured in some material entity." []
synonym: "material entity pelargonidin chloride concentration" EXACT []
is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity

[Term]
id: CDNO:0200844
name: concentration of peonidin chloride in material entity
def: "The concentration of peonidin chloride when measured in some material entity." []
synonym: "material entity peonidin chloride concentration" EXACT []
is_a: CDNO:0200351 ! concentration of anthocyanidin in material entity

[Term]
id: CDNO:0200845
name: concentration of delphinidin in material entity
def: "The concentration of delphinidin when measured in some material entity." []
synonym: "material entity delphinidin concentration" EXACT []
xref: USDA_fdc_id:1357
xref: USDA_nutrient_nbr:741
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200846
name: concentration of peonidin in material entity
def: "The concentration of peonidin when measured in some material entity." []
synonym: "material entity peonidin concentration" EXACT []
xref: USDA_fdc_id:1360
xref: USDA_nutrient_nbr:745
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200847
name: concentration of hydroxyflavanone in material entity
def: "The concentration of hydroxyflavanone when measured in some material entity." []
synonym: "material entity hydroxyflavanone concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200848
name: concentration of astilbin in material entity
def: "The concentration of astilbin when measured in some material entity." []
synonym: "material entity astilbin concentration" EXACT []
is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity

[Term]
id: CDNO:0200849
name: concentration of flavanonol in material entity
def: "The concentration of flavanonol when measured in some material entity." []
synonym: "material entity flavanonol concentration" EXACT []
is_a: CDNO:0200269 ! concentration of flavonoid in material entity

[Term]
id: CDNO:0200850
name: concentration of (+)-taxifolin in material entity
def: "The concentration of (+)-taxifolin when measured in some material entity." []
synonym: "material entity (+)-taxifolin concentration" EXACT []
is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity

[Term]
id: CDNO:0200851
name: concentration of garbanzol in material entity
def: "The concentration of garbanzol when measured in some material entity." []
synonym: "material entity garbanzol concentration" EXACT []
is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity

[Term]
id: CDNO:0200852
name: concentration of liquiritigenin in material entity
def: "The concentration of liquiritigenin when measured in some material entity." []
synonym: "material entity liquiritigenin concentration" EXACT []
xref: USDA_fdc_id:1376
xref: USDA_nutrient_nbr:761
is_a: CDNO:0200847 ! concentration of hydroxyflavanone in material entity

[Term]
id: CDNO:0200853
name: concentration of betagarin in material entity
def: "The concentration of betagarin when measured in some material entity." []
synonym: "material entity betagarin concentration" EXACT []
is_a: CDNO:0200273 ! concentration of flavanone in material entity

[Term]
id: CDNO:0200854
name: concentration of (+)-catechin in material entity
def: "The concentration of (+)-catechin when measured in some material entity." []
synonym: "material entity (+)-catechin concentration" EXACT []
is_a: CDNO:0200319 ! concentration of catechin in material entity

[Term]
id: CDNO:0200855
name: concentration of Cyclokievitone in material entity
def: "The concentration of Cyclokievitone when measured in some material entity." []
synonym: "material entity Cyclokievitone concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200856
name: concentration of equol in material entity
def: "The concentration of equol when measured in some material entity." []
synonym: "material entity equol concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200857
name: concentration of Sayanedine in material entity
def: "The concentration of Sayanedine when measured in some material entity." []
synonym: "material entity Sayanedine concentration" EXACT []
is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity

[Term]
id: CDNO:0200858
name: concentration of formononetin in material entity
def: "The concentration of formononetin when measured in some material entity." []
synonym: "material entity formononetin concentration" EXACT []
xref: USDA_fdc_id:1345
xref: USDA_nutrient_nbr:715
is_a: CDNO:0200373 ! concentration of isoflavones in material entity

[Term]
id: CDNO:0200859
name: concentration of methoxyisoflavone in material entity
def: "The concentration of methoxyisoflavone when measured in some material entity." []
synonym: "material entity methoxyisoflavone concentration" EXACT []
is_a: CDNO:0200373 ! concentration of isoflavones in material entity

[Term]
id: CDNO:0200860
name: concentration of Irisolidone in material entity
def: "The concentration of Irisolidone when measured in some material entity." []
synonym: "material entity Irisolidone concentration" EXACT []
is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity

[Term]
id: CDNO:0200861
name: concentration of biochanin A in material entity
def: "The concentration of biochanin A when measured in some material entity." []
synonym: "material entity biochanin A concentration" EXACT []
xref: USDA_fdc_id:1344
xref: USDA_nutrient_nbr:714
is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity

[Term]
id: CDNO:0200862
name: concentration of 2'-hydroxyformononetin in material entity
def: "The concentration of 2'-hydroxyformononetin when measured in some material entity." []
synonym: "material entity 2'-hydroxyformononetin concentration" EXACT []
is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity

[Term]
id: CDNO:0200863
name: concentration of calycosin in material entity
def: "The concentration of calycosin when measured in some material entity." []
synonym: "material entity calycosin concentration" EXACT []
is_a: CDNO:0200859 ! concentration of methoxyisoflavone in material entity

[Term]
id: CDNO:0200864
name: concentration of 4',6,7-trihydroxyisoflavone in material entity
def: "The concentration of 4',6,7-trihydroxyisoflavone when measured in some material entity." []
synonym: "material entity 4',6,7-trihydroxyisoflavone concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200865
name: concentration of orobol in material entity
def: "The concentration of orobol when measured in some material entity." []
synonym: "material entity orobol concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200866
name: concentration of irilone in material entity
def: "The concentration of irilone when measured in some material entity." []
synonym: "material entity irilone concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200867
name: concentration of 3',4',7-trihydroxyisoflavone in material entity
def: "The concentration of 3',4',7-trihydroxyisoflavone when measured in some material entity." []
synonym: "material entity 3',4',7-trihydroxyisoflavone concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200868
name: concentration of prunetin in material entity
def: "The concentration of prunetin when measured in some material entity." []
synonym: "material entity prunetin concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200869
name: concentration of 2'-hydroxydaidzein in material entity
def: "The concentration of 2'-hydroxydaidzein when measured in some material entity." []
synonym: "material entity 2'-hydroxydaidzein concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200870
name: concentration of licoisoflavone A in material entity
def: "The concentration of licoisoflavone A when measured in some material entity." []
synonym: "material entity licoisoflavone A concentration" EXACT []
is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity

[Term]
id: CDNO:0200871
name: concentration of genistein(1−) in material entity
def: "The concentration of genistein(1−) when measured in some material entity." []
synonym: "material entity genistein(1−) concentration" EXACT []
is_a: CDNO:0200376 ! concentration of genistein in material entity

[Term]
id: CDNO:0200872
name: concentration of sanguiin H6 in material entity
def: "The concentration of sanguiin H6 when measured in some material entity." []
synonym: "material entity sanguiin H6 concentration" EXACT []
is_a: CDNO:0200226 ! concentration of ellagitannin in material entity

[Term]
id: CDNO:0200873
name: concentration of lambertianin C in material entity
def: "The concentration of lambertianin C when measured in some material entity." []
synonym: "material entity lambertianin C concentration" EXACT []
is_a: CDNO:0200226 ! concentration of ellagitannin in material entity

[Term]
id: CDNO:0200874
name: concentration of punicalagin in material entity
def: "The concentration of punicalagin when measured in some material entity." []
synonym: "material entity punicalagin concentration" EXACT []
is_a: CDNO:0200226 ! concentration of ellagitannin in material entity

[Term]
id: CDNO:0200875
name: concentration of Punicalin in material entity
def: "The concentration of Punicalin when measured in some material entity." []
synonym: "material entity Punicalin concentration" EXACT []
is_a: CDNO:0200226 ! concentration of ellagitannin in material entity

[Term]
id: CDNO:0200876
name: concentration of agrimoniin in material entity
def: "The concentration of agrimoniin when measured in some material entity." []
synonym: "material entity agrimoniin concentration" EXACT []
is_a: CDNO:0200226 ! concentration of ellagitannin in material entity

[Term]
id: CDNO:0200877
name: concentration of theogallin in material entity
def: "The concentration of theogallin when measured in some material entity." []
synonym: "material entity theogallin concentration" EXACT []
is_a: CDNO:0200227 ! concentration of gallotannin in material entity

[Term]
id: CDNO:0200878
name: concentration of cinnamtannin B-1 in material entity
def: "The concentration of cinnamtannin B-1 when measured in some material entity." []
synonym: "material entity cinnamtannin B-1 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200879
name: concentration of theasinensin A in material entity
def: "The concentration of theasinensin A when measured in some material entity." []
synonym: "material entity theasinensin A concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200880
name: concentration of arecatannin a2 in material entity
def: "The concentration of arecatannin a2 when measured in some material entity." []
synonym: "material entity arecatannin a2 concentration" EXACT []
is_a: CDNO:0200332 ! concentration of procyanidin in material entity

[Term]
id: CDNO:0200881
name: concentration of Schisantherin A in material entity
def: "The concentration of Schisantherin A when measured in some material entity." []
synonym: "material entity Schisantherin A concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200882
name: concentration of Terminalin in material entity
def: "The concentration of Terminalin when measured in some material entity." []
synonym: "material entity Terminalin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200883
name: concentration of (-)-Variabilin in material entity
def: "The concentration of (-)-Variabilin when measured in some material entity." []
synonym: "material entity (-)-Variabilin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200884
name: concentration of Casuarictin in material entity
def: "The concentration of Casuarictin when measured in some material entity." []
synonym: "material entity Casuarictin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200885
name: concentration of Casuarinin in material entity
def: "The concentration of Casuarinin when measured in some material entity." []
synonym: "material entity Casuarinin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200886
name: concentration of Chebulinic acid in material entity
def: "The concentration of Chebulinic acid when measured in some material entity." []
synonym: "material entity Chebulinic acid concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200887
name: concentration of Fucofuroeckol B in material entity
def: "The concentration of Fucofuroeckol B when measured in some material entity." []
synonym: "material entity Fucofuroeckol B concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200888
name: concentration of Geraniin in material entity
def: "The concentration of Geraniin when measured in some material entity." []
synonym: "material entity Geraniin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200889
name: concentration of Pedunculagin in material entity
def: "The concentration of Pedunculagin when measured in some material entity." []
synonym: "material entity Pedunculagin concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200890
name: concentration of Tellimagrandin I in material entity
def: "The concentration of Tellimagrandin I when measured in some material entity." []
synonym: "material entity Tellimagrandin I concentration" EXACT []
is_a: CDNO:0200222 ! concentration of tannin in material entity

[Term]
id: CDNO:0200891
name: concentration of 4-hydroxybenzoic acid in material entity
def: "The concentration of 4-hydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 4-hydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200892
name: concentration of 3-hydroxybenzoic acid in material entity
def: "The concentration of 3-hydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 3-hydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200893
name: concentration of 2,3-dihydroxybenzoic acid in material entity
def: "The concentration of 2,3-dihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 2,3-dihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200894
name: concentration of 2,5-dihydroxybenzoic acid in material entity
def: "The concentration of 2,5-dihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 2,5-dihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200895
name: concentration of 2,6-dihydroxybenzoic acid in material entity
def: "The concentration of 2,6-dihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 2,6-dihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200896
name: concentration of 2,4,6-Trihydroxybenzoic acid in material entity
def: "The concentration of 2,4,6-Trihydroxybenzoic acid when measured in some material entity." []
synonym: "material entity 2,4,6-Trihydroxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200897
name: concentration of 3-hydroxy-4-methoxybenzoic acid in material entity
def: "The concentration of 3-hydroxy-4-methoxybenzoic acid when measured in some material entity." []
synonym: "material entity 3-hydroxy-4-methoxybenzoic acid concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200898
name: concentration of n-propyl gallate in material entity
def: "The concentration of n-propyl gallate when measured in some material entity." []
synonym: "material entity n-propyl gallate concentration" EXACT []
is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity

[Term]
id: CDNO:0200899
name: concentration of resveratrol in material entity
def: "The concentration of resveratrol when measured in some material entity." []
synonym: "material entity resveratrol concentration" EXACT []
is_a: CDNO:0200258 ! concentration of stilbenoid in material entity

[Term]
id: CDNO:0200900
name: concentration of pterostilbene in material entity
def: "The concentration of pterostilbene when measured in some material entity." []
synonym: "material entity pterostilbene concentration" EXACT []
is_a: CDNO:0200258 ! concentration of stilbenoid in material entity

[Term]
id: CDNO:0200901
name: concentration of coumarin in material entity
def: "The concentration of coumarin when measured in some material entity." []
synonym: "material entity coumarin concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200902
name: concentration of umbelliferone in material entity
def: "The concentration of umbelliferone when measured in some material entity." []
synonym: "material entity umbelliferone concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200903
name: concentration of trans-4-coumaric acid in material entity
def: "The concentration of trans-4-coumaric acid when measured in some material entity." []
synonym: "material entity trans-4-coumaric acid concentration" EXACT []
is_a: CDNO:0200248 ! concentration of 4-coumaric acid in material entity

[Term]
id: CDNO:0200904
name: concentration of trans-3-coumaric acid in material entity
def: "The concentration of trans-3-coumaric acid when measured in some material entity." []
synonym: "material entity trans-3-coumaric acid concentration" EXACT []
is_a: CDNO:0200250 ! concentration of 3-coumaric acid in material entity

[Term]
id: CDNO:0200905
name: concentration of trans-caffeic acid in material entity
def: "The concentration of trans-caffeic acid when measured in some material entity." []
synonym: "material entity trans-caffeic acid concentration" EXACT []
is_a: CDNO:0200243 ! concentration of caffeic acid in material entity

[Term]
id: CDNO:0200906
name: concentration of rosmarinic acid in material entity
def: "The concentration of rosmarinic acid when measured in some material entity." []
synonym: "material entity rosmarinic acid concentration" EXACT []
is_a: CDNO:0200243 ! concentration of caffeic acid in material entity

[Term]
id: CDNO:0200907
name: concentration of (R)-rosmarinic acid in material entity
def: "The concentration of (R)-rosmarinic acid when measured in some material entity." []
synonym: "material entity (R)-rosmarinic acid concentration" EXACT []
is_a: CDNO:0200906 ! concentration of rosmarinic acid in material entity

[Term]
id: CDNO:0200908
name: concentration of cis-caffeic acid in material entity
def: "The concentration of cis-caffeic acid when measured in some material entity." []
synonym: "material entity cis-caffeic acid concentration" EXACT []
is_a: CDNO:0200243 ! concentration of caffeic acid in material entity

[Term]
id: CDNO:0200909
name: concentration of Trachelogenin in material entity
def: "The concentration of Trachelogenin when measured in some material entity." []
synonym: "material entity Trachelogenin concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200910
name: concentration of isoeugenol in material entity
def: "The concentration of isoeugenol when measured in some material entity." []
synonym: "material entity isoeugenol concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200911
name: concentration of 4-methylumbelliferone β-D-glucuronide in material entity
def: "The concentration of 4-methylumbelliferone β-D-glucuronide when measured in some material entity." []
synonym: "material entity 4-methylumbelliferone β-D-glucuronide concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200912
name: concentration of 4-methylumbelliferone sulfate in material entity
def: "The concentration of 4-methylumbelliferone sulfate when measured in some material entity." []
synonym: "material entity 4-methylumbelliferone sulfate concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200913
name: concentration of 7-ethoxycoumarin in material entity
def: "The concentration of 7-ethoxycoumarin when measured in some material entity." []
synonym: "material entity 7-ethoxycoumarin concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200914
name: concentration of esculin in material entity
def: "The concentration of esculin when measured in some material entity." []
synonym: "material entity esculin concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200915
name: concentration of scoparone in material entity
def: "The concentration of scoparone when measured in some material entity." []
synonym: "material entity scoparone concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200916
name: concentration of coniferyl aldehyde in material entity
def: "The concentration of coniferyl aldehyde when measured in some material entity." []
synonym: "material entity coniferyl aldehyde concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200917
name: concentration of cinnamaldehydes in material entity
def: "The concentration of cinnamaldehydes when measured in some material entity." []
synonym: "material entity cinnamaldehydes concentration" EXACT []
is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity

[Term]
id: CDNO:0200918
name: concentration of theophylline in material entity
def: "The concentration of theophylline when measured in some material entity." []
synonym: "material entity theophylline concentration" EXACT []
xref: USDA_fdc_id:1083
xref: USDA_nutrient_nbr:296
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200919
name: concentration of solanine in material entity
def: "The concentration of solanine when measured in some material entity." []
synonym: "material entity solanine concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200920
name: concentration of tomatine in material entity
def: "The concentration of tomatine when measured in some material entity." []
synonym: "material entity tomatine concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200921
name: concentration of piperine in material entity
def: "The concentration of piperine when measured in some material entity." []
synonym: "material entity piperine concentration" EXACT []
xref: USDA_fdc_id:1054
xref: USDA_nutrient_nbr:259
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200922
name: concentration of gingerol in material entity
def: "The concentration of gingerol when measured in some material entity." []
synonym: "material entity gingerol concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200923
name: concentration of harman in material entity
def: "The concentration of harman when measured in some material entity." []
synonym: "material entity harman concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200924
name: concentration of hordenine in material entity
def: "The concentration of hordenine when measured in some material entity." []
synonym: "material entity hordenine concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200925
name: concentration of Isobetanin in material entity
def: "The concentration of Isobetanin when measured in some material entity." []
synonym: "material entity Isobetanin concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200926
name: concentration of Physoperuvine in material entity
def: "The concentration of Physoperuvine when measured in some material entity." []
synonym: "material entity Physoperuvine concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200927
name: concentration of Prebetanin in material entity
def: "The concentration of Prebetanin when measured in some material entity." []
synonym: "material entity Prebetanin concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200928
name: concentration of trans-4-hydroxy-L-proline betaine in material entity
def: "The concentration of trans-4-hydroxy-L-proline betaine when measured in some material entity." []
synonym: "material entity trans-4-hydroxy-L-proline betaine concentration" EXACT []
is_a: CDNO:0200216 ! concentration of alkaloid in material entity

[Term]
id: CDNO:0200929
name: concentration of humulone in material entity
def: "The concentration of humulone when measured in some material entity." []
synonym: "material entity humulone concentration" EXACT []
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200930
name: concentration of Rishitin in material entity
def: "The concentration of Rishitin when measured in some material entity." []
synonym: "material entity Rishitin concentration" EXACT []
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200931
name: concentration of propane-1,2-diol in material entity
def: "The concentration of propane-1,2-diol when measured in some material entity." []
synonym: "material entity propane-1,2-diol concentration" EXACT []
is_a: CDNO:0200444 ! concentration of polyol in material entity

[Term]
id: CDNO:0200932
name: concentration of myo-inositol in material entity
def: "The concentration of myo-inositol when measured in some material entity." []
synonym: "material entity myo-inositol concentration" EXACT []
is_a: CDNO:0200433 ! concentration of myo-inositol hexakisphosphate in material entity

[Term]
id: CDNO:0200933
name: concentration of farnesol in material entity
def: "The concentration of farnesol when measured in some material entity." []
synonym: "material entity farnesol concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200934
name: concentration of capsidiol in material entity
def: "The concentration of capsidiol when measured in some material entity." []
synonym: "material entity capsidiol concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200935
name: concentration of Cynaropicrin in material entity
def: "The concentration of Cynaropicrin when measured in some material entity." []
synonym: "material entity Cynaropicrin concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200936
name: concentration of Isocaryophyllene in material entity
def: "The concentration of Isocaryophyllene when measured in some material entity." []
synonym: "material entity Isocaryophyllene concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200937
name: concentration of (+)-valencene in material entity
def: "The concentration of (+)-valencene when measured in some material entity." []
synonym: "material entity (+)-valencene concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200938
name: concentration of Lactupicrin in material entity
def: "The concentration of Lactupicrin when measured in some material entity." []
synonym: "material entity Lactupicrin concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200939
name: concentration of Matricin in material entity
def: "The concentration of Matricin when measured in some material entity." []
synonym: "material entity Matricin concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200940
name: concentration of Nobilin in material entity
def: "The concentration of Nobilin when measured in some material entity." []
synonym: "material entity Nobilin concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200941
name: concentration of (+)-nootkatone in material entity
def: "The concentration of (+)-nootkatone when measured in some material entity." []
synonym: "material entity (+)-nootkatone concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200942
name: concentration of lactucopicrin in material entity
def: "The concentration of lactucopicrin when measured in some material entity." []
synonym: "material entity lactucopicrin concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200943
name: concentration of Tricyclodehydroisohumulone in material entity
def: "The concentration of Tricyclodehydroisohumulone when measured in some material entity." []
synonym: "material entity Tricyclodehydroisohumulone concentration" EXACT []
is_a: CDNO:0200408 ! concentration of sesquiterpenoid in material entity

[Term]
id: CDNO:0200944
name: concentration of crocetin in material entity
def: "The concentration of crocetin when measured in some material entity." []
synonym: "material entity crocetin concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200945
name: concentration of Ineketone in material entity
def: "The concentration of Ineketone when measured in some material entity." []
synonym: "material entity Ineketone concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200946
name: concentration of Norbixin in material entity
def: "The concentration of Norbixin when measured in some material entity." []
synonym: "material entity Norbixin concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200947
name: concentration of Phaseoloside D in material entity
def: "The concentration of Phaseoloside D when measured in some material entity." []
synonym: "material entity Phaseoloside D concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200948
name: concentration of stevioside in material entity
def: "The concentration of stevioside when measured in some material entity." []
synonym: "material entity stevioside concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200949
name: concentration of steviol glycoside in material entity
def: "The concentration of steviol glycoside when measured in some material entity." []
synonym: "material entity steviol glycoside concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200950
name: concentration of Carnosol in material entity
def: "The concentration of Carnosol when measured in some material entity." []
synonym: "material entity Carnosol concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200951
name: concentration of carnosic acid in material entity
def: "The concentration of carnosic acid when measured in some material entity." []
synonym: "material entity carnosic acid concentration" EXACT []
is_a: CDNO:0200409 ! concentration of diterpenoid in material entity

[Term]
id: CDNO:0200952
name: concentration of sesterterpenoid in material entity
def: "The concentration of sesterterpenoid when measured in some material entity." []
synonym: "material entity sesterterpenoid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200953
name: concentration of Avenacin B-2 in material entity
def: "The concentration of Avenacin B-2 when measured in some material entity." []
synonym: "material entity Avenacin B-2 concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200954
name: concentration of glycyrrhetinic acid in material entity
def: "The concentration of glycyrrhetinic acid when measured in some material entity." []
synonym: "material entity glycyrrhetinic acid concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200955
name: concentration of betulinic acid in material entity
def: "The concentration of betulinic acid when measured in some material entity." []
synonym: "material entity betulinic acid concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200956
name: concentration of Cucurbitacin C in material entity
def: "The concentration of Cucurbitacin C when measured in some material entity." []
synonym: "material entity Cucurbitacin C concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200957
name: concentration of diosgenin in material entity
def: "The concentration of diosgenin when measured in some material entity." []
synonym: "material entity diosgenin concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200958
name: concentration of erythrodiol in material entity
def: "The concentration of erythrodiol when measured in some material entity." []
synonym: "material entity erythrodiol concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200959
name: concentration of (20S)-ginsenoside Rg3 in material entity
def: "The concentration of (20S)-ginsenoside Rg3 when measured in some material entity." []
synonym: "material entity (20S)-ginsenoside Rg3 concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200960
name: concentration of nomilin in material entity
def: "The concentration of nomilin when measured in some material entity." []
synonym: "material entity nomilin concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200961
name: concentration of Obacunone in material entity
def: "The concentration of Obacunone when measured in some material entity." []
synonym: "material entity Obacunone concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200962
name: concentration of ginsenoside Rg2 in material entity
def: "The concentration of ginsenoside Rg2 when measured in some material entity." []
synonym: "material entity ginsenoside Rg2 concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200963
name: concentration of ginsenoside Rb2 in material entity
def: "The concentration of ginsenoside Rb2 when measured in some material entity." []
synonym: "material entity ginsenoside Rb2 concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200964
name: concentration of ginsenoside Rc in material entity
def: "The concentration of ginsenoside Rc when measured in some material entity." []
synonym: "material entity ginsenoside Rc concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200965
name: concentration of soyasapogenol B in material entity
def: "The concentration of soyasapogenol B when measured in some material entity." []
synonym: "material entity soyasapogenol B concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200966
name: concentration of Soyasaponin A1 in material entity
def: "The concentration of Soyasaponin A1 when measured in some material entity." []
synonym: "material entity Soyasaponin A1 concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200967
name: concentration of ursolic acid in material entity
def: "The concentration of ursolic acid when measured in some material entity." []
synonym: "material entity ursolic acid concentration" EXACT []
is_a: CDNO:0200421 ! concentration of triterpenoid in material entity

[Term]
id: CDNO:0200968
name: concentration of all-trans-phytoene in material entity
def: "The concentration of all-trans-phytoene when measured in some material entity." []
synonym: "material entity all-trans-phytoene concentration" EXACT []
is_a: CDNO:0200523 ! concentration of carotene in material entity

[Term]
id: CDNO:0200969
name: concentration of lutein 5,6-epoxide in material entity
def: "The concentration of lutein 5,6-epoxide when measured in some material entity." []
synonym: "material entity lutein 5,6-epoxide concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200970
name: concentration of antheraxanthin in material entity
def: "The concentration of antheraxanthin when measured in some material entity." []
synonym: "material entity antheraxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200971
name: concentration of all-trans-neoxanthin in material entity
def: "The concentration of all-trans-neoxanthin when measured in some material entity." []
synonym: "material entity all-trans-neoxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200972
name: concentration of canthaxanthin in material entity
def: "The concentration of canthaxanthin when measured in some material entity." []
synonym: "material entity canthaxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200973
name: concentration of capsanthin in material entity
def: "The concentration of capsanthin when measured in some material entity." []
synonym: "material entity capsanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200974
name: concentration of capsorubin in material entity
def: "The concentration of capsorubin when measured in some material entity." []
synonym: "material entity capsorubin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200975
name: concentration of all-trans-violaxanthin in material entity
def: "The concentration of all-trans-violaxanthin when measured in some material entity." []
synonym: "material entity all-trans-violaxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200976
name: concentration of astaxanthin in material entity
def: "The concentration of astaxanthin when measured in some material entity." []
synonym: "material entity astaxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200977
name: concentration of echinenone in material entity
def: "The concentration of echinenone when measured in some material entity." []
synonym: "material entity echinenone concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200978
name: concentration of Flavoxanthin in material entity
def: "The concentration of Flavoxanthin when measured in some material entity." []
synonym: "material entity Flavoxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200979
name: concentration of fucoxanthin in material entity
def: "The concentration of fucoxanthin when measured in some material entity." []
synonym: "material entity fucoxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200980
name: concentration of lactucaxanthin in material entity
def: "The concentration of lactucaxanthin when measured in some material entity." []
synonym: "material entity lactucaxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200981
name: concentration of zeinoxanthin in material entity
def: "The concentration of zeinoxanthin when measured in some material entity." []
synonym: "material entity zeinoxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200982
name: concentration of lycoxanthin in material entity
def: "The concentration of lycoxanthin when measured in some material entity." []
synonym: "material entity lycoxanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200983
name: concentration of Mutatochrome in material entity
def: "The concentration of Mutatochrome when measured in some material entity." []
synonym: "material entity Mutatochrome concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200984
name: concentration of Physalien in material entity
def: "The concentration of Physalien when measured in some material entity." []
synonym: "material entity Physalien concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200985
name: concentration of rubixanthin in material entity
def: "The concentration of rubixanthin when measured in some material entity." []
synonym: "material entity rubixanthin concentration" EXACT []
is_a: CDNO:0200410 ! concentration of xanthophyll in material entity

[Term]
id: CDNO:0200986
name: concentration of paeoniflorin in material entity
def: "The concentration of paeoniflorin when measured in some material entity." []
synonym: "material entity paeoniflorin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200987
name: concentration of Yamogenin in material entity
def: "The concentration of Yamogenin when measured in some material entity." []
synonym: "material entity Yamogenin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200988
name: concentration of rebaudioside A in material entity
def: "The concentration of rebaudioside A when measured in some material entity." []
synonym: "material entity rebaudioside A concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200989
name: concentration of rebaudioside B(1−) in material entity
def: "The concentration of rebaudioside B(1−) when measured in some material entity." []
synonym: "material entity rebaudioside B(1−) concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200990
name: concentration of rebaudioside E in material entity
def: "The concentration of rebaudioside E when measured in some material entity." []
synonym: "material entity rebaudioside E concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200991
name: concentration of rebaudioside D in material entity
def: "The concentration of rebaudioside D when measured in some material entity." []
synonym: "material entity rebaudioside D concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200992
name: concentration of retinal in material entity
def: "The concentration of retinal when measured in some material entity." []
synonym: "material entity retinal concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200993
name: concentration of 13-cis-retinal in material entity
def: "The concentration of 13-cis-retinal when measured in some material entity." []
synonym: "material entity 13-cis-retinal concentration" EXACT []
is_a: CDNO:0200992 ! concentration of retinal in material entity

[Term]
id: CDNO:0200994
name: concentration of (R)-camphor in material entity
def: "The concentration of (R)-camphor when measured in some material entity." []
synonym: "material entity (R)-camphor concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200995
name: concentration of (+)-exo-5-hydroxycamphor in material entity
def: "The concentration of (+)-exo-5-hydroxycamphor when measured in some material entity." []
synonym: "material entity (+)-exo-5-hydroxycamphor concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200996
name: concentration of (+)-carvone in material entity
def: "The concentration of (+)-carvone when measured in some material entity." []
synonym: "material entity (+)-carvone concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200997
name: concentration of perillyl alcohol in material entity
def: "The concentration of perillyl alcohol when measured in some material entity." []
synonym: "material entity perillyl alcohol concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0200998
name: concentration of (S)-(-)-perillyl alcohol in material entity
def: "The concentration of (S)-(-)-perillyl alcohol when measured in some material entity." []
synonym: "material entity (S)-(-)-perillyl alcohol concentration" EXACT []
is_a: CDNO:0200997 ! concentration of perillyl alcohol in material entity

[Term]
id: CDNO:0200999
name: concentration of glycyrrhizinic acid in material entity
def: "The concentration of glycyrrhizinic acid when measured in some material entity." []
synonym: "material entity glycyrrhizinic acid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201000
name: concentration of limonin in material entity
def: "The concentration of limonin when measured in some material entity." []
synonym: "material entity limonin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201001
name: concentration of (1S,4R)-fenchone in material entity
def: "The concentration of (1S,4R)-fenchone when measured in some material entity." []
synonym: "material entity (1S,4R)-fenchone concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201002
name: concentration of limonene-1,2-diol in material entity
def: "The concentration of limonene-1,2-diol when measured in some material entity." []
synonym: "material entity limonene-1,2-diol concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201003
name: concentration of phytol in material entity
def: "The concentration of phytol when measured in some material entity." []
synonym: "material entity phytol concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201004
name: concentration of 2-trans,6-trans-farnesyl diphosphate in material entity
def: "The concentration of 2-trans,6-trans-farnesyl diphosphate when measured in some material entity." []
synonym: "material entity 2-trans,6-trans-farnesyl diphosphate concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201005
name: concentration of geraniol in material entity
def: "The concentration of geraniol when measured in some material entity." []
synonym: "material entity geraniol concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201006
name: concentration of all-trans-retinal in material entity
def: "The concentration of all-trans-retinal when measured in some material entity." []
synonym: "material entity all-trans-retinal concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201007
name: concentration of absinthin in material entity
def: "The concentration of absinthin when measured in some material entity." []
synonym: "material entity absinthin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201008
name: concentration of myrtenic acid in material entity
def: "The concentration of myrtenic acid when measured in some material entity." []
synonym: "material entity myrtenic acid concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201009
name: concentration of avenacin A-1 in material entity
def: "The concentration of avenacin A-1 when measured in some material entity." []
synonym: "material entity avenacin A-1 concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201010
name: concentration of lubimin in material entity
def: "The concentration of lubimin when measured in some material entity." []
synonym: "material entity lubimin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201011
name: concentration of 1,8-cineole in material entity
def: "The concentration of 1,8-cineole when measured in some material entity." []
synonym: "material entity 1,8-cineole concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201012
name: concentration of borneol in material entity
def: "The concentration of borneol when measured in some material entity." []
synonym: "material entity borneol concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201013
name: concentration of Azukisaponin III in material entity
def: "The concentration of Azukisaponin III when measured in some material entity." []
synonym: "material entity Azukisaponin III concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201014
name: concentration of (2E,6E)-farnesyl monophosphate in material entity
def: "The concentration of (2E,6E)-farnesyl monophosphate when measured in some material entity." []
synonym: "material entity (2E,6E)-farnesyl monophosphate concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201015
name: concentration of soyasaponin I in material entity
def: "The concentration of soyasaponin I when measured in some material entity." []
synonym: "material entity soyasaponin I concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201016
name: concentration of Spinasaponin A in material entity
def: "The concentration of Spinasaponin A when measured in some material entity." []
synonym: "material entity Spinasaponin A concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201017
name: concentration of Theasaponin in material entity
def: "The concentration of Theasaponin when measured in some material entity." []
synonym: "material entity Theasaponin concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201018
name: concentration of (−)-α-thujone in material entity
def: "The concentration of (−)-α-thujone when measured in some material entity." []
synonym: "material entity (−)-α-thujone concentration" EXACT []
is_a: CDNO:0200406 ! concentration of terpenoid in material entity

[Term]
id: CDNO:0201019
name: concentration of phloretic acid in material entity
def: "The concentration of phloretic acid when measured in some material entity." []
synonym: "material entity phloretic acid concentration" EXACT []
is_a: CDNO:0200422 ! concentration of organic acid in material entity

[Term]
id: CDNO:0201020
name: concentration of amino acid derived from non-proteinacious in material entity
def: "The concentration of amino acid derived from non-proteinacious when measured in some material entity." []
synonym: "material entity amino acid derived from non-proteinacious concentration" EXACT []
is_a: CDNO:0200464 ! concentration of amino acid in material entity

[Term]
id: CDNO:0201021
name: concentration of citrulline in material entity
def: "The concentration of citrulline when measured in some material entity." []
synonym: "material entity citrulline concentration" EXACT []
is_a: CDNO:0201020 ! concentration of amino acid derived from non-proteinacious in material entity

[Term]
id: CDNO:0201022
name: concentration of ornithine in material entity
def: "The concentration of ornithine when measured in some material entity." []
synonym: "material entity ornithine concentration" EXACT []
is_a: CDNO:0201020 ! concentration of amino acid derived from non-proteinacious in material entity

[Term]
id: CDNO:0201023
name: concentration of glucosinolate in material entity
def: "The concentration of glucosinolate when measured in some material entity." []
synonym: "material entity glucosinolate concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0201024
name: concentration of glucoberteroin(1-) in material entity
def: "The concentration of glucoberteroin(1-) when measured in some material entity." []
synonym: "material entity glucoberteroin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201025
name: concentration of glucocapparin(1-) in material entity
def: "The concentration of glucocapparin(1-) when measured in some material entity." []
synonym: "material entity glucocapparin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201026
name: concentration of glucocochlearin(1-) in material entity
def: "The concentration of glucocochlearin(1-) when measured in some material entity." []
synonym: "material entity glucocochlearin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201027
name: concentration of glucoerucin(1-) in material entity
def: "The concentration of glucoerucin(1-) when measured in some material entity." []
synonym: "material entity glucoerucin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201028
name: concentration of glucoiberverin(1-) in material entity
def: "The concentration of glucoiberverin(1-) when measured in some material entity." []
synonym: "material entity glucoiberverin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201029
name: concentration of gluconapin(1-) in material entity
def: "The concentration of gluconapin(1-) when measured in some material entity." []
synonym: "material entity gluconapin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201030
name: concentration of gluconapoleiferin(1-) in material entity
def: "The concentration of gluconapoleiferin(1-) when measured in some material entity." []
synonym: "material entity gluconapoleiferin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201031
name: concentration of gluconasturtiin(1-) in material entity
def: "The concentration of gluconasturtiin(1-) when measured in some material entity." []
synonym: "material entity gluconasturtiin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201032
name: concentration of glucoputranjivin(1-) in material entity
def: "The concentration of glucoputranjivin(1-) when measured in some material entity." []
synonym: "material entity glucoputranjivin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201033
name: concentration of glucoraphenin(1-) in material entity
def: "The concentration of glucoraphenin(1-) when measured in some material entity." []
synonym: "material entity glucoraphenin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201034
name: concentration of glucobrassicin(1-) in material entity
def: "The concentration of glucobrassicin(1-) when measured in some material entity." []
synonym: "material entity glucobrassicin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201035
name: concentration of progoitrin(1−) in material entity
def: "The concentration of progoitrin(1−) when measured in some material entity." []
synonym: "material entity progoitrin(1−) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201036
name: concentration of Sinalbin in material entity
def: "The concentration of Sinalbin when measured in some material entity." []
synonym: "material entity Sinalbin concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201037
name: concentration of sinigrin(1-) in material entity
def: "The concentration of sinigrin(1-) when measured in some material entity." []
synonym: "material entity sinigrin(1-) concentration" EXACT []
is_a: CDNO:0201023 ! concentration of glucosinolate in material entity

[Term]
id: CDNO:0201038
name: concentration of diarylheptanoid in material entity
def: "The concentration of diarylheptanoid when measured in some material entity." []
synonym: "material entity diarylheptanoid concentration" EXACT []
is_a: CDNO:0200268 ! concentration of flavonoids in material entity

[Term]
id: CDNO:0201039
name: concentration of myricanone in material entity
def: "The concentration of myricanone when measured in some material entity." []
synonym: "material entity myricanone concentration" EXACT []
is_a: CDNO:0201038 ! concentration of diarylheptanoid in material entity

[Term]
id: CDNO:0201040
name: concentration of high molecular weight dietary fibre in material entity
def: "The concentration of high molecular weight dietary fibre when measured in some material entity." []
synonym: "material entity high molecular weight dietary fibre concentration" EXACT []
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201041
name: concentration of fermentable dietary fibre in material entity
def: "The concentration of fermentable dietary fibre when measured in some material entity." []
synonym: "material entity fermentable dietary fibre concentration" EXACT []
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201042
name: concentration of non-fermentable dietary fibre in material entity
def: "The concentration of non-fermentable dietary fibre when measured in some material entity." []
synonym: "material entity non-fermentable dietary fibre concentration" EXACT []
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201043
name: concentration of viscous dietary fibre in material entity
def: "The concentration of viscous dietary fibre when measured in some material entity." []
synonym: "material entity viscous dietary fibre concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0201044
name: concentration of added dietary fibre in material entity
def: "The concentration of added dietary fibre when measured in some material entity." []
synonym: "material entity added dietary fibre concentration" EXACT []
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201045
name: concentration of prebiotic dietary fibre in material entity
def: "The concentration of prebiotic dietary fibre when measured in some material entity." []
synonym: "material entity prebiotic dietary fibre concentration" EXACT []
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201046
name: concentration of soluble dietary fibre precipitate (SDFP) in material entity
def: "The concentration of soluble dietary fibre precipitate (SDFP) when measured in some material entity." []
synonym: "material entity soluble dietary fibre precipitate (SDFP) concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0201047
name: concentration of soluble dietary fibre soluble (SDFS) in material entity
def: "The concentration of soluble dietary fibre soluble (SDFS) when measured in some material entity." []
synonym: "material entity soluble dietary fibre soluble (SDFS) concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0201048
name: concentration of low molecular weight dietary fibre in material entity
def: "The concentration of low molecular weight dietary fibre when measured in some material entity." []
synonym: "material entity low molecular weight dietary fibre concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity

[Term]
id: CDNO:0201049
name: concentration of non-starch polysaccharide in material entity
def: "The concentration of non-starch polysaccharide when measured in some material entity." []
synonym: "material entity non-starch polysaccharide concentration" EXACT []
is_a: CDNO:0200006 ! concentration of polysaccharide in material entity
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201050
name: concentration of cellulosic polysaccharide in material entity
def: "The concentration of cellulosic polysaccharide when measured in some material entity." []
synonym: "material entity cellulosic polysaccharide concentration" EXACT []
is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity
is_a: CDNO:0201040 ! concentration of high molecular weight dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity
is_a: CDNO:0201049 ! concentration of non-starch polysaccharide in material entity

[Term]
id: CDNO:0201051
name: concentration of non-starch non-cellulosic polysaccharide in material entity
def: "The concentration of non-starch non-cellulosic polysaccharide when measured in some material entity." []
synonym: "material entity non-starch non-cellulosic polysaccharide concentration" EXACT []
is_a: CDNO:0201049 ! concentration of non-starch polysaccharide in material entity

[Term]
id: CDNO:0201052
name: concentration of chitin in material entity
def: "The concentration of chitin when measured in some material entity." []
synonym: "material entity chitin concentration" EXACT []
is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity
is_a: CDNO:0201040 ! concentration of high molecular weight dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201053
name: concentration of pullulan in material entity
def: "The concentration of pullulan when measured in some material entity." []
synonym: "material entity pullulan concentration" EXACT []
is_a: CDNO:0200468 ! concentration of glucan in material entity
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201054
name: concentration of modified cellulose in material entity
def: "The concentration of modified cellulose when measured in some material entity." []
synonym: "material entity modified cellulose concentration" EXACT []
is_a: CDNO:0201050 ! concentration of cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201055
name: concentration of chitin-glucan in material entity
def: "The concentration of chitin-glucan when measured in some material entity." []
synonym: "material entity chitin-glucan concentration" EXACT []
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201056
name: concentration of nondigestible oligosaccharide in material entity
def: "The concentration of nondigestible oligosaccharide when measured in some material entity." []
synonym: "material entity nondigestible oligosaccharide concentration" EXACT []
is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity
is_a: CDNO:0200035 ! concentration of dietary fibre in material entity

[Term]
id: CDNO:0201057
name: concentration of ajugose in material entity
def: "The concentration of ajugose when measured in some material entity." []
synonym: "material entity ajugose concentration" EXACT []
is_a: CDNO:0201056 ! concentration of nondigestible oligosaccharide in material entity

[Term]
id: CDNO:0201058
name: concentration of graminan in material entity
def: "The concentration of graminan when measured in some material entity." []
synonym: "material entity graminan concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity
is_a: CDNO:0200039 ! concentration of fructan in material entity
is_a: CDNO:0201041 ! concentration of fermentable dietary fibre in material entity
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201059
name: concentration of pectic polysaccharide in material entity
def: "The concentration of pectic polysaccharide when measured in some material entity." []
synonym: "material entity pectic polysaccharide concentration" EXACT []
is_a: CDNO:0201041 ! concentration of fermentable dietary fibre in material entity
is_a: CDNO:0201043 ! concentration of viscous dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity
is_a: CDNO:0201051 ! concentration of non-starch non-cellulosic polysaccharide in material entity

[Term]
id: CDNO:0201060
name: concentration of polysaccharide-based hydrocolloid in material entity
def: "The concentration of polysaccharide-based hydrocolloid when measured in some material entity." []
synonym: "material entity polysaccharide-based hydrocolloid concentration" EXACT []
is_a: CDNO:0201040 ! concentration of high molecular weight dietary fibre in material entity
is_a: CDNO:0201041 ! concentration of fermentable dietary fibre in material entity
is_a: CDNO:0201043 ! concentration of viscous dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity
is_a: CDNO:0201046 ! concentration of soluble dietary fibre precipitate (SDFP) in material entity
is_a: CDNO:0201049 ! concentration of non-starch polysaccharide in material entity

[Term]
id: CDNO:0201061
name: concentration of resistant glucan in material entity
def: "The concentration of resistant glucan when measured in some material entity." []
synonym: "material entity resistant glucan concentration" EXACT []
is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity
is_a: CDNO:0200468 ! concentration of glucan in material entity
is_a: CDNO:0201041 ! concentration of fermentable dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity

[Term]
id: CDNO:0201062
name: concentration of arabinoxylan-oligosaccharide in material entity
def: "The concentration of arabinoxylan-oligosaccharide when measured in some material entity." []
synonym: "material entity arabinoxylan-oligosaccharide concentration" EXACT []
is_a: CDNO:0201041 ! concentration of fermentable dietary fibre in material entity
is_a: CDNO:0201044 ! concentration of added dietary fibre in material entity
is_a: CDNO:0201045 ! concentration of prebiotic dietary fibre in material entity
is_a: CDNO:0201047 ! concentration of soluble dietary fibre soluble (SDFS) in material entity
is_a: CDNO:0201056 ! concentration of nondigestible oligosaccharide in material entity

[Term]
id: CDNO:0300001
name: nutritional functional attribute
def: "A functional attribute that inheres in one or more dietary nutritional component (or food material) and may contribute to a dietary role." []
comment: The parent term can be changed at any point
is_a: PATO:0000001 ! quality

[Term]
id: CDNO:0400001
name: dietary material physical attribute
def: "A physical property that inheres in a food material or one or more dietary nutritional component" []
is_a: PATO:0001241 ! physical object quality

[Term]
id: CDNO:0500001
name: dietary role
def: "A biological role that may be assigned to a dietary nutritional component based on supporting evidence defined at the levels of molecular interaction, cellular process or physiology." []
is_a: BFO:0000023 ! role

[Term]
id: CDNO:0500002
name: human dietary role
def: "A biological role in humans that may be assigned to a dietary nutritional component based on supporting evidence defined at the levels of molecular interaction, cellular process or physiology." []
is_a: CDNO:0500001 ! dietary role

[Term]
id: CHEBI:10086
name: Yamogenin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Yamogenin" RELATED [kegg.compound]
xref: cas:512-06-1 {source="cas"}
xref: kegg.compound:C08918 {source="kegg.compound"}
xref: knapsack:C00003597 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H42O3" xsd:string
property_value: chemrof:inchi_key_string "WQLVFSAGQJTQCK-CAKNJAFZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" xsd:string
property_value: chemrof:mass "414.63" xsd:decimal
property_value: chemrof:monoisotopic_mass "414.3134" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@H](C)CO3)[C@@H](C)[C@]12[H]" xsd:string

[Term]
id: CHEBI:10136
name: gingerol
namespace: chebi_ontology
def: "A β-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger." []
subset: 3:STAR
synonym: "(+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone" RELATED [chemidplus]
synonym: "(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one" RELATED IUPAC:NAME [iupac]
synonym: "(S)-(+)-[6]Gingerol" RELATED [kegg.compound]
synonym: "(S)-(6)-Gingerol" RELATED [chemidplus]
synonym: "6-Gingerol" RELATED [hmdb]
synonym: "6-Gingerol" RELATED [kegg.compound]
synonym: "[6]-Gingerol" RELATED [kegg.compound]
xref: cas:23513-14-6 {source="cas"}
xref: hmdb:HMDB0005783 {source="hmdb"}
xref: kegg.compound:C10462 {source="kegg.compound"}
xref: knapsack:C00002748 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2569 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-13494 {source="metacyc.compound"}
xref: pubmed:22719783 {source="pubmed"}
xref: pubmed:23369342 {source="pubmed"}
xref: pubmed:23437345 {source="pubmed"}
xref: pubmed:23519881 {source="pubmed"}
xref: reaxys:5287467 {source="reaxys"}
xref: wikipedia.en:Gingerol {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H26O4" xsd:string
property_value: chemrof:inchi_key_string "NLDDIKRKFXEWBK-AWEZNQCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1" xsd:string
property_value: chemrof:mass "294.391" xsd:decimal
property_value: chemrof:monoisotopic_mass "294.18311" xsd:decimal
property_value: chemrof:smiles_string "CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:10223
name: alpha-cryptoxanthin
namespace: chebi_ontology
def: "A carotenol, the structure of which is (6'<i>R</i>)-β,ε-carotene hydroxy-substituted at C-3' with <i>R</i>-stereochemistry." []
subset: 3:STAR
synonym: "(3'R,6'R)-beta,epsilon-caroten-3'-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3'R,6'R)-beta,epsilon-caroten-3'-ol" RELATED IUPAC:NAME [iupac]
synonym: "Alpha-cryptoxanthin" RELATED [uniprot_ft]
synonym: "alpha-Cryptoxanthin" RELATED [kegg.compound]
xref: beilstein:2342912 {source="beilstein"}
xref: cas:24480-38-4 {source="cas"}
xref: kegg.compound:C15981 {source="kegg.compound"}
xref: lipidmaps:LMPR01070268 {source="lipidmaps"}
xref: pubmed:16923233 {source="pubmed"}
xref: pubmed:19813226 {source="pubmed"}
xref: pubmed:2262812 {source="pubmed"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "ORAKUVXRZWMARG-XBBNTEQGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string

[Term]
id: CHEBI:10362
name: beta-cryptoxanthin
namespace: chebi_ontology
def: "A carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges." []
subset: 3:STAR
synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R)-beta,beta-caroten-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "Beta-cryptoxanthin" RELATED [uniprot_ft]
synonym: "beta-Cryptoxanthin" RELATED [kegg.compound]
synonym: "cryptoxanthin" RELATED [chemidplus]
xref: cas:472-70-8 {source="cas"}
xref: hmdb:HMDB0033844 {source="hmdb"}
xref: kegg.compound:C08591 {source="kegg.compound"}
xref: knapsack:C00000920 {source="knapsack"}
xref: lipidmaps:LMPR01070269 {source="lipidmaps"}
xref: metacyc.compound:CPD-7409 {source="metacyc.compound"}
xref: pubmed:15386932 {source="pubmed"}
xref: pubmed:19703237 {source="pubmed"}
xref: reaxys:2230123 {source="reaxys"}
xref: wikipedia.en:Cryptoxanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "DMASLKHVQRHNES-FKKUPVFPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:10583
name: kappa-carrageenan
namespace: chebi_ontology
subset: 3:STAR
synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" RELATED IUPAC:NAME [iupac]
synonym: "kappa-Carrageenan" RELATED [kegg.compound]
xref: beilstein:8971047 {source="beilstein"}
xref: cas:11114-20-8 {source="cas"}
xref: kegg.compound:C02607 {source="kegg.compound"}
is_a: CHEBI:3435 ! carrageenan
property_value: chemrof:charge "-2" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C12H17O12S)n.C12H19O13S" xsd:string
property_value: chemrof:inchi_key_string "ZNOZWUKQPJXOIG-XSBHQQIPSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1" xsd:string
property_value: chemrof:mass "788.661" xsd:decimal
property_value: chemrof:monoisotopic_mass "788.09981" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12OC[C@@]([H])(O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@]5([H])OC[C@@]4([H])O[C@H](O)[C@@H]5O)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])[C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:10607
name: n-propyl gallate
namespace: chebi_ontology
subset: 2:STAR
synonym: "n-Propyl gallate" RELATED [kegg.compound]
synonym: "Propyl gallate" RELATED [kegg.compound]
xref: cas:121-79-9 {source="cas"}
xref: hmdb:HMDB0033835 {source="hmdb"}
xref: kegg.compound:C11155 {source="kegg.compound"}
xref: kegg.drug:D02382 {source="kegg.drug"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H12O5" xsd:string
property_value: chemrof:inchi_key_string "ZTHYODDOHIVTJV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3" xsd:string
property_value: chemrof:mass "212.201" xsd:decimal
property_value: chemrof:monoisotopic_mass "212.06847" xsd:decimal
property_value: chemrof:smiles_string "CCCOC(=O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:10782
name: (S)-(-)-perillyl alcohol
namespace: chebi_ontology
def: "A perillyl alcohol in which the chiral centre has <i>S</i> configuration." []
subset: 3:STAR
synonym: "(-)-Perillylalcohol" RELATED [kegg.compound]
synonym: "(4S)-perillyl alcohol" RELATED [uniprot_ft]
synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [chebi]
synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC:NAME [IUPAC]
synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" RELATED IUPAC:NAME [iupac]
synonym: "p-Mentha-1,8-dien-7-ol" RELATED [kegg.compound]
synonym: "Perillyl alcohol" RELATED [kegg.compound]
xref: cas:18457-55-1 {source="cas"}
xref: cas:536-59-4 {source="cas"}
xref: kegg.compound:C02452 {source="kegg.compound"}
xref: knapsack:C00010885 {source="knapsack"}
xref: lipidmaps:LMPR0102090008 {source="lipidmaps"}
xref: metacyc.compound:CPD-261 {source="metacyc.compound"}
xref: pubmed:24125633 {source="pubmed"}
xref: pubmed:24623736 {source="pubmed"}
xref: pubmed:28233648 {source="pubmed"}
xref: reaxys:2501605 {source="reaxys"}
is_a: CHEBI:15420 ! perillyl alcohol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16O" xsd:string
property_value: chemrof:inchi_key_string "NDTYTMIUWGWIMO-SNVBAGLBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" xsd:string
property_value: chemrof:mass "152.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.12012" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CC=C(CO)CC1" xsd:string

[Term]
id: CHEBI:108
name: (-)-phaseolin
namespace: chebi_ontology
def: "A prenylated member of the class of  pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1<em>H</em>,7<em>H</em>-chromeno[6',5':4,5]furo[3,2-<em>c</em>]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the <i>R</i>,<i>R</i> stereoisomer). It is found in found in the seeds of <em>Phaseolus vulgaris</em> (French bean)  and in the stems of <em>Erythrina subumbrans</em>." []
subset: 3:STAR
synonym: "(-)-Phaseollin" RELATED [kegg.compound]
synonym: "(6bR,12bR)-3,3-dimethyl-2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(6bR,12bR)-3,3-dimethyl-2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol" RELATED IUPAC:NAME [iupac]
synonym: "phaseolin" RELATED [kegg.compound]
synonym: "phaseollin" RELATED [chebi]
xref: cas:13401-40-6 {source="cas"}
xref: hmdb:HMDB0034173 {source="hmdb"}
xref: kegg.compound:C10514 {source="kegg.compound"}
xref: knapsack:C00002559 {source="knapsack"}
xref: lipidmaps:LMPK12070020 {source="lipidmaps"}
xref: pubmed:17964704 {source="pubmed"}
xref: wikipedia.en:Phaseolin_(pterocarpan) {source="wikipedia.en"}
is_a: CHEBI:26377 ! pterocarpans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O4" xsd:string
property_value: chemrof:inchi_key_string "YAHJJEDSBUXVRQ-KXBFYZLASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1" xsd:string
property_value: chemrof:mass "324.376" xsd:decimal
property_value: chemrof:monoisotopic_mass "324.13616" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c2ccc2c1CCC(C)(C)O2" xsd:string

[Term]
id: CHEBI:11750
name: 3-sn-phosphatidyl-L-serine
namespace: chebi_ontology
alt_id: CHEBI:64388
def: "A 3-<em>sn</em>-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." []
subset: 3:STAR
synonym: "1,2-diacyl-sn-glycero-3-phospho-L-serine" RELATED [chebi]
synonym: "1,2-diacyl-sn-glycerol 3-phospho-L-serine" RELATED [lipidmaps]
synonym: "1-D-phosphatidyl-L-serine" RELATED [chebi]
synonym: "3-L-phosphatidyl-L-serine" RELATED [chebi]
synonym: "3-O-sn-phosphatidyl-L-serine" RELATED [kegg.compound]
synonym: "3-sn-phosphatidyl-L-serines" RELATED [kegg.compound]
synonym: "L-alpha-phosphatidylserine" RELATED [chebi]
synonym: "phosphatidylserine" EXACT []
xref: kegg.compound:C02737 {source="kegg.compound"}
xref: lipidmaps:LMGP03010000 {source="lipidmaps"}
xref: pubmed:16341241 {source="pubmed"}
is_a: CHEBI:190516 ! organic phosphate compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H12NO10PR2" xsd:string
property_value: chemrof:mass "313.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "313.01988" xsd:decimal
property_value: chemrof:smiles_string "[1*]C(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC([2*])=O" xsd:string

[Term]
id: CHEBI:123
name: (-)-Variabilin
namespace: chebi_ontology
subset: 2:STAR
synonym: "(-)-Variabilin" RELATED [kegg.compound]
xref: cas:3187-52-8 {source="cas"}
xref: kegg.compound:C10539 {source="kegg.compound"}
xref: knapsack:C00002582 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H16O5" xsd:string
property_value: chemrof:inchi_key_string "VVPGAJNPGZZNBM-SJORKVTESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1" xsd:string
property_value: chemrof:mass "300.31" xsd:decimal
property_value: chemrof:monoisotopic_mass "300.09977" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12Oc3cc(OC)ccc3[C@@]1(O)COc1cc(OC)ccc12" xsd:string

[Term]
id: CHEBI:125451
name: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
namespace: chebi_ontology
subset: 2:STAR
synonym: "IN00106" RELATED [chebi]
synonym: "silymarin" RELATED []
xref: hmdb:HMDB0030583 {source="hmdb"}
xref: lincs.smallmolecule:LSM-36943 {source="lincs.smallmolecule"}
is_a: CHEBI:25036 ! lignan
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C25H22O10" xsd:string
property_value: chemrof:inchi_key_string "SEBFKMXJBCUCAI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3" xsd:string
property_value: chemrof:mass "482.441" xsd:decimal
property_value: chemrof:monoisotopic_mass "482.1213" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O" xsd:string

[Term]
id: CHEBI:12777
name: vitamin A
namespace: chebi_ontology
def: "Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication." []
subset: 3:STAR
synonym: "vitamin A vitamer" RELATED [chebi]
synonym: "vitamin A vitamers" RELATED [chebi]
synonym: "vitamin-A" RELATED [chebi]
synonym: "vitamins A" RELATED [chebi]
xref: metacyc.compound:Vitamin-A {source="metacyc.compound"}
xref: wikipedia.en:Vitamin_A {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)

[Term]
id: CHEBI:131371
name: iron(3+) phosphate
namespace: chebi_ontology
def: "An inorganic phosphate having Fe(3+) as the counterion." []
subset: 3:STAR
synonym: "FePO4" RELATED [chebi]
synonym: "Ferric orthophosphate" RELATED [chemidplus]
synonym: "ferric phosphate" RELATED [chebi]
synonym: "Iron orthophosphate" RELATED [chemidplus]
synonym: "Iron phosphate" RELATED [chemidplus]
synonym: "iron(3+) phosphate" EXACT IUPAC:NAME [IUPAC]
synonym: "iron(3+) phosphate" RELATED IUPAC:NAME [iupac]
synonym: "iron(III) phosphate" RELATED [chebi]
xref: cas:10045-86-0 {source="cas"}
xref: ppdb:1478 {source="ppdb"}
xref: pubmed:25582353 {source="pubmed"}
xref: reaxys:11343340 {source="reaxys"}
xref: wikipedia.en:Iron(III)_phosphate {source="wikipedia.en"}
is_a: CDNO:0000026 ! dietary iron
is_a: CHEBI:190300 ! inorganic phosphate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Fe.O4P" xsd:string
property_value: chemrof:inchi_key_string "WBJZTOZJJYAKHQ-UHFFFAOYSA-K" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3" xsd:string
property_value: chemrof:mass "150.815" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.88836" xsd:decimal
property_value: chemrof:smiles_string "O=P([O-])([O-])[O-].[Fe+3]" xsd:string

[Term]
id: CHEBI:131498
is_a: CHEBI:24698 ! hydroxyflavone

[Term]
id: CHEBI:131499
is_a: CHEBI:24698 ! hydroxyflavone

[Term]
id: CHEBI:131693
name: 7,10,13,16-docosatetraenoic acid
namespace: chebi_ontology
def: "A docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified)." []
subset: 3:STAR
synonym: "docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "docosa-7,10,13,16-tetraenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "docosatetraenoic acid" RELATED []
xref: chemspider:1955 {source="chemspider"}
xref: reaxys:1914610 {source="reaxys"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H36O2" xsd:string
property_value: chemrof:inchi_key_string "TWSWSIQAPQLDBP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)" xsd:string
property_value: chemrof:mass "332.528" xsd:decimal
property_value: chemrof:monoisotopic_mass "332.27153" xsd:decimal
property_value: chemrof:smiles_string "CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:132141
name: 1,2-naphthoquinones
is_a: CHEBI:25481 ! naphthoquinone

[Term]
id: CHEBI:132142
name: 1,4-naphthoquinones
namespace: chebi_ontology
def: "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring." []
subset: 3:STAR
is_a: CHEBI:25481 ! naphthoquinone

[Term]
id: CHEBI:132764
name: sodium oxalate
namespace: chebi_ontology
def: "An organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio." []
subset: 3:STAR
synonym: "disodium ethanedioate" EXACT IUPAC:NAME [IUPAC]
synonym: "disodium ethanedioate" RELATED IUPAC:NAME [iupac]
synonym: "Disodium oxalate" RELATED [chemidplus]
synonym: "Ethanedioic acid, disodium salt" RELATED [chemidplus]
synonym: "Natriumoxalat" RELATED [chemidplus]
synonym: "Oxalic acid, disodium salt" RELATED [chemidplus]
xref: cas:62-76-0 {source="cas"}
xref: pubmed:26898643 {source="pubmed"}
xref: pubmed:26974482 {source="pubmed"}
xref: pubmed:27064297 {source="pubmed"}
xref: pubmed:27085940 {source="pubmed"}
xref: reaxys:3631622 {source="reaxys"}
xref: wikipedia.en:Sodium_oxalate {source="wikipedia.en"}
is_a: CHEBI:38700 ! organic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2O4.2Na" xsd:string
property_value: chemrof:inchi_key_string "ZNCPFRVNHGOPAG-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2" xsd:string
property_value: chemrof:mass "133.998" xsd:decimal
property_value: chemrof:monoisotopic_mass "133.9592" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])C(=O)[O-].[Na+].[Na+]" xsd:string

[Term]
id: CHEBI:132853
name: acteoside
namespace: chebi_ontology
alt_id: CHEBI:9953
def: "A glycoside that is the α-<small>L</small>-rhamnosyl-(1→3)-β-<small>D</small>-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with <i>trans</i>-caffeic acid." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside" RELATED [chebi]
synonym: "kusaginin" RELATED [chemidplus]
synonym: "verbascoside" RELATED [chemidplus]
xref: cas:61276-17-3 {source="cas"}
xref: hmdb:HMDB0034843 {source="hmdb"}
xref: kegg.compound:C10501 {source="kegg.compound"}
xref: knapsack:C00002783 {source="knapsack"}
xref: pubmed:10432210 {source="pubmed"}
xref: pubmed:25628651 {source="pubmed"}
xref: pubmed:25900014 {source="pubmed"}
xref: pubmed:25900087 {source="pubmed"}
xref: pubmed:26427909 {source="pubmed"}
xref: pubmed:26453510 {source="pubmed"}
xref: pubmed:26700563 {source="pubmed"}
xref: pubmed:26827721 {source="pubmed"}
xref: pubmed:26856531 {source="pubmed"}
xref: pubmed:26981096 {source="pubmed"}
xref: pubmed:26990576 {source="pubmed"}
xref: pubmed:27096224 {source="pubmed"}
xref: pubmed:27125592 {source="pubmed"}
xref: pubmed:27191581 {source="pubmed"}
xref: pubmed:27223850 {source="pubmed"}
xref: pubmed:27326537 {source="pubmed"}
xref: pubmed:27428333 {source="pubmed"}
xref: reaxys:1278646 {source="reaxys"}
xref: wikipedia.en:Verbascoside {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H36O15" xsd:string
property_value: chemrof:inchi_key_string "FBSKJMQYURKNSU-ZLSOWSIRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1" xsd:string
property_value: chemrof:mass "624.592" xsd:decimal
property_value: chemrof:monoisotopic_mass "624.20542" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:133348
name: glycitein 7-(6-O-acetyl-beta-D-glucoside)
namespace: chebi_ontology
def: "A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "6''-O-Acetylglycitin" RELATED [hmdb]
synonym: "7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)" RELATED [knapsack]
synonym: "acetyl glycitin" EXACT []
synonym: "Acetylglycitin" RELATED [chemidplus]
synonym: "Glycitein 6''-O-acetylglucoside" RELATED [chemidplus]
synonym: "Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)" RELATED [chemidplus]
synonym: "glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside" RELATED [chebi]
synonym: "glycitein 7-O-beta-D-(6''-O-acetyl)glucoside" RELATED [chebi]
synonym: "Glycitin 6''-O-acetate" RELATED [chemidplus]
xref: agr:IND43644848 {source="agr"}
xref: agr:IND44656670 {source="agr"}
xref: agr:IND604381583 {source="agr"}
xref: cas:134859-96-4 {source="cas"}
xref: chemspider:8403585 {source="chemspider"}
xref: hmdb:HMDB0039489 {source="hmdb"}
xref: knapsack:C00019122 {source="knapsack"}
xref: pubmed:11879011 {source="pubmed"}
xref: pubmed:16038195 {source="pubmed"}
xref: pubmed:18729453 {source="pubmed"}
xref: pubmed:19256558 {source="pubmed"}
xref: pubmed:21614173 {source="pubmed"}
xref: pubmed:22980879 {source="pubmed"}
xref: pubmed:9848519 {source="pubmed"}
xref: reaxys:4341444 {source="reaxys"}
is_a: CHEBI:34778 ! glycitein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H24O11" xsd:string
property_value: chemrof:inchi_key_string "DUBPGEJGGVZKDD-PFKOEMKTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1" xsd:string
property_value: chemrof:mass "488.445" xsd:decimal
property_value: chemrof:monoisotopic_mass "488.13186" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:133365
name: pelargonin
namespace: chebi_ontology
alt_id: CHEBI:7951
def: "An anthocyanidin glycoside that is pelargonidin in which the two phenolic hydrogens at positions 3 and 5 have been replaced by β-<small>D</small>-glucosyl residues." []
subset: 3:STAR
synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Pelargonidin 3,5-di-beta-D-glucopyranoside" RELATED [hmdb]
synonym: "Pelargonidin 3,5-di-beta-D-glucoside" RELATED [kegg.compound]
synonym: "pelargonidin 3,5-di-O-beta-D-glucoside" RELATED [chebi]
synonym: "pelargonidin 3,5-di-O-beta-glucoside" RELATED [chebi]
synonym: "Pelargonidin 3,5-diglucoside" RELATED [hmdb]
synonym: "pelargonidin 3,5-O-diglucoside" RELATED [chebi]
xref: agr:IND20370875 {source="agr"}
xref: agr:IND44068587 {source="agr"}
xref: agr:IND44185850 {source="agr"}
xref: agr:IND44517122 {source="agr"}
xref: agr:IND500657886 {source="agr"}
xref: cas:17334-58-6 {source="cas"}
xref: chemspider:390369 {source="chemspider"}
xref: hmdb:HMDB0033681 {source="hmdb"}
xref: kegg.compound:C08725 {source="kegg.compound"}
xref: knapsack:C00002387 {source="knapsack"}
xref: lipidmaps:LMPK12010015 {source="lipidmaps"}
xref: pubmed:10637045 {source="pubmed"}
xref: pubmed:16395794 {source="pubmed"}
xref: pubmed:21936496 {source="pubmed"}
xref: pubmed:23132311 {source="pubmed"}
xref: pubmed:23216001 {source="pubmed"}
xref: pubmed:24493900 {source="pubmed"}
xref: pubmed:25650327 {source="pubmed"}
xref: reaxys:3827597 {source="reaxys"}
xref: wikipedia.en:Pelargonin {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O15" xsd:string
property_value: chemrof:inchi_key_string "SLCKJKWFULXZBD-ZOTFFYTFSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" xsd:string
property_value: chemrof:mass "595.53" xsd:decimal
property_value: chemrof:monoisotopic_mass "595.16575" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:134345
name: deoxyhumulone
namespace: chebi_ontology
def: "A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl." []
subset: 3:STAR
synonym: "3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone" RELATED [hmdb]
synonym: "3,5-diprenylphlorisovalerophenone" RELATED [chebi]
synonym: "4-Deoxy-humulone" RELATED [hmdb]
synonym: "4-Deoxyhumulone" RELATED [chemidplus]
synonym: "deoxyhumulone" RELATED [uniprot_ft]
synonym: "diprenylphlorisovalerophenone" RELATED [metacyc.compound]
xref: cas:4374-93-0 {source="cas"}
xref: hmdb:HMDB0036624 {source="hmdb"}
xref: metacyc.compound:CPD-7105 {source="metacyc.compound"}
xref: pubmed:25564559 {source="pubmed"}
xref: reaxys:2061212 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H30O4" xsd:string
property_value: chemrof:inchi_key_string "NQYBQBZOHCACCR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3" xsd:string
property_value: chemrof:mass "346.467" xsd:decimal
property_value: chemrof:monoisotopic_mass "346.21441" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c1O" xsd:string

[Term]
id: CHEBI:136609
name: theaflavin
namespace: chebi_ontology
def: "A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2<i>R</i>,3<i>R</i>)-3,5,7-trihydroxy-3,4-dihydro-2<em>H</em>-chromen-2-yl groups. It is the main red pigment in black tea." []
subset: 3:STAR
synonym: "(-)-theaflavin" RELATED [chebi]
synonym: "1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one" RELATED [chemidplus]
synonym: "1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one" RELATED [chemidplus]
synonym: "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one" RELATED [iupac]
synonym: "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one" RELATED IUPAC:NAME [iupac]
synonym: "theaflavine" RELATED [chemidplus]
xref: cas:4670-05-7 {source="cas"}
xref: chemspider:102754 {source="chemspider"}
xref: foodb.food:FDB012511 {source="foodb.food"}
xref: hmdb:HMDB0005788 {source="hmdb"}
xref: knapsack:C00009348 {source="knapsack"}
xref: patent:KR20080052675 {source="patent"}
xref: pubmed:26386739 {source="pubmed"}
xref: pubmed:26851019 {source="pubmed"}
xref: pubmed:27237789 {source="pubmed"}
xref: pubmed:27756182 {source="pubmed"}
xref: pubmed:27838465 {source="pubmed"}
xref: pubmed:28190756 {source="pubmed"}
xref: pubmed:28381812 {source="pubmed"}
xref: pubmed:28639145 {source="pubmed"}
xref: pubmed:28939421 {source="pubmed"}
xref: reaxys:25497520 {source="reaxys"}
xref: wikipedia.en:Theaflavin {source="wikipedia.en"}
is_a: CHEBI:26267 ! proanthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H24O12" xsd:string
property_value: chemrof:inchi_key_string "IPMYMEWFZKHGAX-ZKSIBHASSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1" xsd:string
property_value: chemrof:mass "564.499" xsd:decimal
property_value: chemrof:monoisotopic_mass "564.12678" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1(c2cc(=O)c(O)c3c(O)c(O)cc([C@@]4([H])Oc5cc(O)cc(O)c5C[C@H]4O)c3c2)Oc2cc(O)cc(O)c2C[C@H]1O" xsd:string

[Term]
id: CHEBI:136666
name: eupatorin
namespace: chebi_ontology
def: "A trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups." []
subset: 3:STAR
synonym: "3',5-Dihydroxy-4',6,7-trimethoxyflavone" RELATED [knapsack]
synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
synonym: "eupatorin" RELATED [uniprot_ft]
synonym: "Eupatorine" RELATED [chemidplus]
xref: agr:IND43745404 {source="agr"}
xref: agr:IND605417569 {source="agr"}
xref: cas:855-96-9 {source="cas"}
xref: chemspider:87743 {source="chemspider"}
xref: knapsack:C00003894 {source="knapsack"}
xref: lipidmaps:LMPK12111239 {source="lipidmaps"}
xref: pubmed:18454852 {source="pubmed"}
xref: pubmed:19601638 {source="pubmed"}
xref: pubmed:22227008 {source="pubmed"}
xref: pubmed:22516932 {source="pubmed"}
xref: pubmed:22698713 {source="pubmed"}
xref: pubmed:22898066 {source="pubmed"}
xref: pubmed:23839090 {source="pubmed"}
xref: pubmed:24422962 {source="pubmed"}
xref: pubmed:25390937 {source="pubmed"}
xref: pubmed:25442272 {source="pubmed"}
xref: pubmed:25598631 {source="pubmed"}
xref: pubmed:26281557 {source="pubmed"}
xref: pubmed:26322527 {source="pubmed"}
xref: pubmed:26404257 {source="pubmed"}
xref: pubmed:26649063 {source="pubmed"}
xref: pubmed:26983579 {source="pubmed"}
xref: pubmed:27187805 {source="pubmed"}
xref: pubmed:27370961 {source="pubmed"}
xref: pubmed:27470387 {source="pubmed"}
xref: pubmed:27679866 {source="pubmed"}
xref: pubmed:27695261 {source="pubmed"}
xref: pubmed:27834876 {source="pubmed"}
xref: pubmed:27991400 {source="pubmed"}
xref: pubmed:28044092 {source="pubmed"}
xref: pubmed:28347190 {source="pubmed"}
xref: pubmed:29373904 {source="pubmed"}
xref: pubmed:5847037 {source="pubmed"}
xref: pubmed:905420 {source="pubmed"}
xref: reaxys:1355109 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O7" xsd:string
property_value: chemrof:inchi_key_string "KLAOKWJLUQKWIF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3" xsd:string
property_value: chemrof:mass "344.319" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.0896" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O" xsd:string

[Term]
id: CHEBI:1387
is_a: CHEBI:18135 ! catechol

[Term]
id: CHEBI:140677
name: 4-hydroxy-all-trans-beta-carotene
namespace: chebi_ontology
def: "A β-carotene carrying one additional hydroxy substituent at position 4." []
subset: 2:STAR
synonym: "4-hydroxy-all-trans-beta-carotene" RELATED [uniprot_ft]
synonym: "4-hydroxy-beta-carotene" RELATED [submitter]
synonym: "beta-caroten-4-ol" RELATED [submitter]
synonym: "isocryptoxanthin" RELATED [submitter]
synonym: "trans-beta-carotene" EXACT []
xref: metacyc.compound:CPD-17650 {source="metacyc.compound"}
xref: pubmed:15659105 {source="pubmed"}
is_a: CHEBI:17579 ! beta-carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "JCRCKXUPYKELBT-QQGJMDNJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)CCC2(C)C)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:141540
name: Myricanone
namespace: chebi_ontology
def: "A cyclic ketone isolated from the bark of <em>Morella</em> species and has been shown to exhibit cytotoxic activity against cancer cells." []
subset: 3:STAR
xref: cas:32492-74-3 {source="cas"}
xref: foodb.food:FDB002739 {source="foodb.food"}
xref: hmdb:HMDB0030798 {source="hmdb"}
xref: knapsack:C00033235 {source="knapsack"}
xref: pubmed:10996724 {source="pubmed"}
xref: pubmed:11848211 {source="pubmed"}
xref: pubmed:12413852 {source="pubmed"}
xref: pubmed:23066712 {source="pubmed"}
xref: pubmed:23972241 {source="pubmed"}
xref: pubmed:24299604 {source="pubmed"}
xref: pubmed:24810013 {source="pubmed"}
xref: pubmed:25720464 {source="pubmed"}
xref: pubmed:27492128 {source="pubmed"}
xref: pubmed:29257058 {source="pubmed"}
xref: reaxys:2064341 {source="reaxys"}
xref: wikipedia.en:Myricanone {source="wikipedia.en"}
is_a: CHEBI:78802 ! diarylheptanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H24O5" xsd:string
property_value: chemrof:inchi_key_string "ZTSNTUQTNQSIDC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3" xsd:string
property_value: chemrof:mass "356.418" xsd:decimal
property_value: chemrof:monoisotopic_mass "356.16237" xsd:decimal
property_value: chemrof:smiles_string "COc1c2cc(c(O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1" xsd:string

[Term]
id: CHEBI:142263
name: isopeonidin 3-rutinoside
namespace: chebi_ontology
subset: 2:STAR
xref: chemspider:30777638 {source="chemspider"}
xref: hmdb:HMDB0041753 {source="hmdb"}
is_a: CHEBI:38697 ! anthocyanin
is_a: CHEBI:75314 ! peonidin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H33O15" xsd:string
property_value: chemrof:inchi_key_string "CLKYQBTVJZYKOK-HUJUZFAXSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1" xsd:string
property_value: chemrof:mass "609.557" xsd:decimal
property_value: chemrof:monoisotopic_mass "609.1814" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O" xsd:string

[Term]
id: CHEBI:143237
name: 2-O-sulfate-4-hydroxyacetophenone
namespace: chebi_ontology
def: "An acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4." []
subset: 3:STAR
synonym: "2,4-dihydroxyacetophenone 5-sulfate" RELATED [chebi]
synonym: "2-acetyl-5-hydroxyphenyl hydrogen sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "2-acetyl-5-hydroxyphenyl hydrogen sulfate" RELATED IUPAC:NAME [iupac]
xref: foodb.food:FDB029801 {source="foodb.food"}
xref: hmdb:HMDB0041646 {source="hmdb"}
xref: pubchem.compound:10657183 {source="pubchem.compound"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O6S" xsd:string
property_value: chemrof:inchi_key_string "COXWPCPYWFBNJH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)" xsd:string
property_value: chemrof:mass "232.213" xsd:decimal
property_value: chemrof:monoisotopic_mass "232.00416" xsd:decimal
property_value: chemrof:smiles_string "CC(=O)c1ccc(O)cc1OS(=O)(=O)O" xsd:string

[Term]
id: CHEBI:145012
name: rebaudioside A
namespace: chebi_ontology
def: "A rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the β-<small>D</small>-glucopyranosyloxy group at the 13α position have both been converted to the corresponding β-<small>D</small>-glucopyranoside." []
subset: 3:STAR
synonym: "1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "13-[(2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester" RELATED [iupac]
synonym: "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid" RELATED [chemidplus]
synonym: "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol" RELATED [chemidplus]
synonym: "Reb A" RELATED [chemidplus]
synonym: "Reb-A" RELATED [chemidplus]
synonym: "rebaudioside A" RELATED [uniprot_ft]
synonym: "rebaudioside-A" RELATED [chemidplus]
synonym: "Stevia" RELATED BRAND:NAME [chebi]
synonym: "Sweetener 4G-S" RELATED [chemidplus]
xref: agr:IND606339833 {source="agr"}
xref: cas:58543-16-1 {source="cas"}
xref: foodb.food:FDB013543 {source="foodb.food"}
xref: hmdb:HMDB0034950 {source="hmdb"}
xref: knapsack:C00023175 {source="knapsack"}
xref: metacyc.compound:CPD-14506 {source="metacyc.compound"}
xref: pubmed:15610349 {source="pubmed"}
xref: pubmed:25353385 {source="pubmed"}
xref: pubmed:26776281 {source="pubmed"}
xref: pubmed:27352150 {source="pubmed"}
xref: pubmed:27638403 {source="pubmed"}
xref: pubmed:28218969 {source="pubmed"}
xref: pubmed:29262312 {source="pubmed"}
xref: pubmed:29355553 {source="pubmed"}
xref: pubmed:29433626 {source="pubmed"}
xref: pubmed:29461634 {source="pubmed"}
xref: pubmed:29655729 {source="pubmed"}
xref: pubmed:30291959 {source="pubmed"}
xref: pubmed:30666114 {source="pubmed"}
xref: pubmed:30883860 {source="pubmed"}
xref: pubmed:31030274 {source="pubmed"}
xref: pubmed:31159256 {source="pubmed"}
xref: pubmed:31324778 {source="pubmed"}
xref: wikipedia.en:Rebaudioside_A {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C44H70O23" xsd:string
property_value: chemrof:inchi_key_string "HELXLJCILKEWJH-NCGAPWICSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1" xsd:string
property_value: chemrof:mass "967.021" xsd:decimal
property_value: chemrof:monoisotopic_mass "966.43079" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4" xsd:string

[Term]
id: CHEBI:145013
name: rebaudioside B(1-)
namespace: chebi_ontology
def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of rebaudioside B. The major species at pH 7.3." []
subset: 3:STAR
synonym: "13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oate" EXACT IUPAC:NAME [IUPAC]
synonym: "13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oate" RELATED IUPAC:NAME [iupac]
synonym: "rebaudioside B" RELATED [uniprot_ft]
synonym: "rebaudioside B anion" RELATED [chebi]
synonym: "stevioside a4(1-)" RELATED [chebi]
xref: metacyc.compound:CPD-14507 {source="metacyc.compound"}
xref: pubmed:15610349 {source="pubmed"}
xref: pubmed:31324778 {source="pubmed"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C38H59O18" xsd:string
property_value: chemrof:inchi_key_string "DRSKVOAJKLUMCL-MMUIXFKXSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/p-1/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" xsd:string
property_value: chemrof:mass "803.872" xsd:decimal
property_value: chemrof:monoisotopic_mass "803.37069" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)[O-])C4" xsd:string

[Term]
id: CHEBI:145018
name: rebaudioside E
namespace: chebi_ontology
def: "A rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding β-<small>D</small>-glucoside." []
subset: 3:STAR
synonym: "(-)-rebaudioside E" RELATED [chemidplus]
synonym: "(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl (4R,4aS,6aR,9S,11aR,11bS)-9-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate" RELATED [iupac]
synonym: "2-O-beta-D-glucopyranosyl-1-O-({(4R,4aS,6aR,9S,11aR,11bS)-9-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalen-4-yl}carbonyl)-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "2-O-beta-D-glucopyranosyl-1-O-({(4R,4aS,6aR,9S,11aR,11bS)-9-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalen-4-yl}carbonyl)-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "rebaudioside E" RELATED [uniprot_ft]
xref: cas:63279-14-1 {source="cas"}
xref: patent:EP1361870 {source="patent"}
xref: patent:WO02060419 {source="patent"}
xref: pubmed:24758242 {source="pubmed"}
xref: pubmed:26003514 {source="pubmed"}
xref: pubmed:29889557 {source="pubmed"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C44H70O23" xsd:string
property_value: chemrof:inchi_key_string "RLLCWNUIHGPAJY-SFUUMPFESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1" xsd:string
property_value: chemrof:mass "967.021" xsd:decimal
property_value: chemrof:monoisotopic_mass "966.43079" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4" xsd:string

[Term]
id: CHEBI:145022
name: rebaudioside D
namespace: chebi_ontology
def: "A rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the β-<small>D</small>-glucosyl ester moiety has been converted to the corresponding β-<small>D</small>-glucoside. Found in minute quantities in the leaves of <em>Stevia rebaudiana</em>." []
subset: 3:STAR
synonym: "(-)-rebaudioside D" RELATED [chemidplus]
synonym: "2-O-beta-D-glucopyranosyl-1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "2-O-beta-D-glucopyranosyl-1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "Reb D" RELATED [chebi]
synonym: "Reb-D" RELATED [chebi]
synonym: "rebaudioside D" RELATED [uniprot_ft]
synonym: "rebaudioside-D" RELATED [chebi]
xref: cas:63279-13-0 {source="cas"}
xref: foodb.food:FDB013541 {source="foodb.food"}
xref: hmdb:HMDB0034948 {source="hmdb"}
xref: knapsack:C00036203 {source="knapsack"}
xref: patent:US2010316782 {source="patent"}
xref: patent:US2011104353 {source="patent"}
xref: patent:WO2010146463 {source="patent"}
xref: patent:WO2011056834 {source="patent"}
xref: pubmed:23203115 {source="pubmed"}
xref: pubmed:23766392 {source="pubmed"}
xref: pubmed:24187601 {source="pubmed"}
xref: pubmed:25233591 {source="pubmed"}
xref: pubmed:25529720 {source="pubmed"}
xref: pubmed:27923373 {source="pubmed"}
xref: pubmed:29680056 {source="pubmed"}
xref: pubmed:31182573 {source="pubmed"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C50H80O28" xsd:string
property_value: chemrof:inchi_key_string "RPYRMTHVSUWHSV-CUZJHZIBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1" xsd:string
property_value: chemrof:mass "1129.162" xsd:decimal
property_value: chemrof:monoisotopic_mass "1128.48361" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4" xsd:string

[Term]
id: CHEBI:145027
name: steviol glycoside
namespace: chebi_ontology
def: "A diterpene glycoside derived from steviol by formal esterification of the carboxy group with glucose (or a glucose derivative) and glycosylation of the tertiary hydroxy group with combinations of glucose and rhamnose to give the corresponding glycosides." []
subset: 3:STAR
synonym: "steviol glycosides" RELATED [chebi]
xref: pubmed:29537255 {source="pubmed"}
xref: pubmed:29863335 {source="pubmed"}
xref: pubmed:30466787 {source="pubmed"}
xref: pubmed:30506508 {source="pubmed"}
xref: pubmed:30897351 {source="pubmed"}
xref: pubmed:31063378 {source="pubmed"}
xref: pubmed:31195254 {source="pubmed"}
xref: pubmed:31295559 {source="pubmed"}
xref: pubmed:31438580 {source="pubmed"}
xref: pubmed:31491712 {source="pubmed"}
xref: wikipedia.en:Steviol_glycoside {source="wikipedia.en"}
is_a: CHEBI:23849 ! diterpenoid

[Term]
id: CHEBI:145829
name: trilobatin
namespace: chebi_ontology
def: "An aryl β-<small>D</small>-glucoside that is phloretin attached to a β-<small>D</small>-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea <em>Lithocarpus polystachyus</em> and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties." []
subset: 3:STAR
synonym: "1-(4-(beta-D-glucopyranosyloxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone" RELATED [chemidplus]
synonym: "3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "p-phloridzin" RELATED [chemidplus]
synonym: "p-phlorizin" RELATED [chemidplus]
synonym: "phloretin-4'-beta-D-glucopyranoside" RELATED [chebi]
synonym: "phloretin-4'-beta-D-glucoside" RELATED [chebi]
synonym: "trilobatin" RELATED [uniprot_ft]
xref: agr:IND601124268 {source="agr"}
xref: agr:IND605946551 {source="agr"}
xref: agr:IND606090210 {source="agr"}
xref: cas:4192-90-9 {source="cas"}
xref: foodb.food:FDB016580 {source="foodb.food"}
xref: hmdb:HMDB0037505 {source="hmdb"}
xref: knapsack:C00007991 {source="knapsack"}
xref: lipidmaps:LMPK12120518 {source="lipidmaps"}
xref: pubmed:22792798 {source="pubmed"}
xref: pubmed:23562371 {source="pubmed"}
xref: pubmed:25053100 {source="pubmed"}
xref: pubmed:26363372 {source="pubmed"}
xref: pubmed:27893760 {source="pubmed"}
xref: pubmed:28450013 {source="pubmed"}
xref: pubmed:29757201 {source="pubmed"}
xref: pubmed:29802645 {source="pubmed"}
xref: pubmed:29865928 {source="pubmed"}
xref: pubmed:31540429 {source="pubmed"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H24O10" xsd:string
property_value: chemrof:inchi_key_string "GSTCPEBQYSOEHV-QNDFHXLGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "436.413" xsd:decimal
property_value: chemrof:monoisotopic_mass "436.13695" xsd:decimal
property_value: chemrof:smiles_string "O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O" xsd:string

[Term]
id: CHEBI:145967
name: 5-heptadecylresorcinol
namespace: chebi_ontology
def: "A 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran." []
subset: 3:STAR
synonym: "1,3-dihydroxy-5-n-heptadecylbenzene" RELATED [chebi]
synonym: "5-heptadecyl-1,3-benzenediol" RELATED [chebi]
synonym: "5-heptadecyl-1,3-dihydroxybenzene" RELATED [chebi]
synonym: "5-heptadecylbenzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "5-heptadecylbenzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "5-heptadecylresorcinol" RELATED [chebi]
synonym: "5-n-heptadecylresorcinol" RELATED [lipidmaps]
xref: agr:IND601124237 {source="agr"}
xref: cas:41442-57-3 {source="cas"}
xref: foodb.food:FDB017915 {source="foodb.food"}
xref: hmdb:HMDB0038530 {source="hmdb"}
xref: lipidmaps:LMPK15030003 {source="lipidmaps"}
xref: pubmed:15241924 {source="pubmed"}
xref: pubmed:17542491 {source="pubmed"}
xref: pubmed:18297470 {source="pubmed"}
xref: pubmed:21658963 {source="pubmed"}
xref: pubmed:28252007 {source="pubmed"}
xref: pubmed:8579682 {source="pubmed"}
xref: reaxys:2287460 {source="reaxys"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H40O2" xsd:string
property_value: chemrof:inchi_key_string "BBGNINPPDHJETF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3" xsd:string
property_value: chemrof:mass "348.571" xsd:decimal
property_value: chemrof:monoisotopic_mass "348.30283" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1" xsd:string

[Term]
id: CHEBI:145969
name: 5-tricosylresorcinol
namespace: chebi_ontology
def: "A 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran." []
subset: 3:STAR
synonym: "1,3-dihydroxy-5-n-tricosylbenzene" RELATED [chebi]
synonym: "1,3-dihydroxy-5-tricosylbenzene" RELATED [chebi]
synonym: "5-n-tricosylresorcinol" RELATED [lipidmaps]
synonym: "5-tricosyl-1,3-benzenediol" RELATED [chebi]
synonym: "5-tricosylbenzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "5-tricosylbenzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "5-tricosylresorcinol" RELATED [hmdb]
xref: cas:70110-60-0 {source="cas"}
xref: foodb.food:FDB017907 {source="foodb.food"}
xref: hmdb:HMDB0038524 {source="hmdb"}
xref: lipidmaps:LMPK15030006 {source="lipidmaps"}
xref: pubmed:11140535 {source="pubmed"}
xref: pubmed:15241924 {source="pubmed"}
xref: pubmed:18998408 {source="pubmed"}
xref: pubmed:21658963 {source="pubmed"}
xref: pubmed:28208738 {source="pubmed"}
xref: pubmed:30795501 {source="pubmed"}
xref: pubmed:457611 {source="pubmed"}
xref: pubmed:7462162 {source="pubmed"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H52O2" xsd:string
property_value: chemrof:inchi_key_string "OHTBGMREZYLZQD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3" xsd:string
property_value: chemrof:mass "432.733" xsd:decimal
property_value: chemrof:monoisotopic_mass "432.39673" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1" xsd:string

[Term]
id: CHEBI:149610
name: (+)-catechin-3'-methyl ether
namespace: chebi_ontology
def: "A member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables." []
subset: 3:STAR
synonym: "(+)-3'-O-methylcatechin" RELATED [chebi]
synonym: "(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol" RELATED [iupac]
synonym: "(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2R-trans)-3,4-dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [chebi]
synonym: "3'-O-methyl-(+)-catechin" RELATED [chebi]
synonym: "3'-O-methylcatechin" RELATED [hmdb]
synonym: "3'-O-methylcyanidanol" RELATED [chebi]
xref: cas:60383-97-3 {source="cas"}
xref: foodb.food:FDB021479 {source="foodb.food"}
xref: hmdb:HMDB0041507 {source="hmdb"}
xref: lipidmaps:LMPK12020142 {source="lipidmaps"}
xref: pubmed:10460201 {source="pubmed"}
xref: pubmed:14611196 {source="pubmed"}
xref: pubmed:17536823 {source="pubmed"}
xref: pubmed:18251504 {source="pubmed"}
xref: pubmed:25612442 {source="pubmed"}
xref: pubmed:3604252 {source="pubmed"}
xref: pubmed:6111433 {source="pubmed"}
xref: pubmed:6861797 {source="pubmed"}
xref: pubmed:7669281 {source="pubmed"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O6" xsd:string
property_value: chemrof:inchi_key_string "NJHJXXLBWQXMRO-XJKSGUPXSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1" xsd:string
property_value: chemrof:mass "304.298" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.09469" xsd:decimal
property_value: chemrof:smiles_string "COc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O" xsd:string

[Term]
id: CHEBI:150326
name: isomalt
namespace: chebi_ontology
alt_id: CHEBI:140428
def: "A diastereoisomeric mixture composed of 1-<em>O</em>-α-<small>D</small>-glucopyranosyl-<small>D</small>-mannitol dihydrate and 6-<em>O</em>-α-<small>D</small>-glucopyranosyl-<small>D</small>-glucitol in a 1:1 ratio. It is used in the food industry as a sugar substitute and in the pharmaceutical industry as a tabletting excipient." []
subset: 3:STAR
synonym: "6-O-alpha-D-glucopyranosyl-D-glucitol mixed with 1-O-alpha-D-glucopyranosyl-D-mannitol" RELATED [chemidplus]
synonym: "6-O-alpha-D-glucopyranosyl-D-glucitol--1-O-alpha-D-glucopyranosyl-D-mannitol--water (1/1/2)" EXACT IUPAC:NAME [IUPAC]
synonym: "6-O-alpha-D-glucopyranosyl-D-glucitol--1-O-alpha-D-glucopyranosyl-D-mannitol--water (1/1/2)" RELATED IUPAC:NAME [iupac]
synonym: "C* PharmIsoMaltidex" RELATED BRAND:NAME [chebi]
synonym: "E 953" RELATED [chebi]
synonym: "E953" RELATED [chebi]
synonym: "GalenIQ" RELATED BRAND:NAME [chebi]
synonym: "hydrogenated isomaltulose" RELATED [chebi]
synonym: "IsoMaltidex" RELATED BRAND:NAME [chemidplus]
synonym: "palatinit" RELATED [chemidplus]
synonym: "palatinitol" RELATED [chemidplus]
xref: agr:IND605400803 {source="agr"}
xref: agr:IND605716066 {source="agr"}
xref: agr:IND607070168 {source="agr"}
xref: agr:IND607703806 {source="agr"}
xref: cas:64519-82-0 {source="cas"}
xref: chemspider:2299218 {source="chemspider"}
xref: pubmed:19327398 {source="pubmed"}
xref: pubmed:21426952 {source="pubmed"}
xref: pubmed:23225025 {source="pubmed"}
xref: pubmed:23827942 {source="pubmed"}
xref: pubmed:24300366 {source="pubmed"}
xref: pubmed:24996006 {source="pubmed"}
xref: pubmed:25671493 {source="pubmed"}
xref: pubmed:27059921 {source="pubmed"}
xref: pubmed:27321131 {source="pubmed"}
xref: pubmed:28024614 {source="pubmed"}
xref: pubmed:29341910 {source="pubmed"}
xref: pubmed:30267819 {source="pubmed"}
xref: pubmed:31678381 {source="pubmed"}
xref: pubmed:32619664 {source="pubmed"}
xref: pubmed:33011867 {source="pubmed"}
xref: pubmed:33851132 {source="pubmed"}
xref: pubmed:33895296 {source="pubmed"}
xref: pubmed:34925781 {source="pubmed"}
xref: pubmed:425707 {source="pubmed"}
xref: wikipedia.en:Isomalt {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H24O11" xsd:string
property_value: chemrof:mass "344.313" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.13186" xsd:decimal

[Term]
id: CHEBI:15035
name: retinal
namespace: chebi_ontology
def: "An enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position." []
subset: 3:STAR
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC:NAME [IUPAC]
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED IUPAC:NAME [iupac]
synonym: "retinal" RELATED [uniprot_ft]
xref: metacyc.compound:Retinals {source="metacyc.compound"}
xref: reaxys:2055098 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H28O" xsd:string
property_value: chemrof:inchi_key_string "NCYCYZXNIZJOKI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" xsd:string
property_value: chemrof:mass "284.443" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.21402" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" xsd:string

[Term]
id: CHEBI:15138
name: sulfide(2-)
namespace: chebi_ontology
def: "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide." []
subset: 3:STAR
synonym: "S(2-)" RELATED [iupac]
synonym: "sulfanediide" EXACT IUPAC:NAME [IUPAC]
synonym: "sulfanediide" RELATED IUPAC:NAME [iupac]
synonym: "Sulfide" RELATED [chemidplus]
synonym: "sulfide(2-)" EXACT IUPAC:NAME [IUPAC]
synonym: "sulfide(2-)" RELATED IUPAC:NAME [iupac]
synonym: "sulphide" RELATED [chebi]
xref: cas:18496-25-8 {source="cas"}
xref: umbbd.compound:c0569 {source="umbbd.compound"}
is_a: CDNO:0000021 ! dietary sulfur
property_value: chemrof:charge "-2" xsd:integer
property_value: chemrof:generalized_empirical_formula "S" xsd:string
property_value: chemrof:inchi_key_string "UCKMPCXJQFINFW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/S/q-2" xsd:string
property_value: chemrof:mass "32.067" xsd:decimal
property_value: chemrof:monoisotopic_mass "31.97317" xsd:decimal
property_value: chemrof:smiles_string "[S-2]" xsd:string

[Term]
id: CHEBI:15354
name: choline
namespace: chebi_ontology
alt_id: CHEBI:13985
alt_id: CHEBI:23212
alt_id: CHEBI:3665
alt_id: CHEBI:41524
def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." []
subset: 3:STAR
synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxy-N,N,N-trimethylethanaminium" RELATED IUPAC:NAME [iupac]
synonym: "Bilineurine" RELATED [kegg.compound]
synonym: "Choline" RELATED [kegg.compound]
synonym: "choline" RELATED [uniprot_ft]
synonym: "CHOLINE ION" RELATED [pdb-ccd]
synonym: "N,N,N-trimethylethanol-ammonium" RELATED [chebi]
synonym: "N-trimethylethanolamine" RELATED [chebi]
synonym: "trimethylethanolamine" RELATED [chebi]
xref: cas:62-49-7 {source="cas"}
xref: drugbank:DB00122 {source="drugbank"}
xref: drugcentral:3097 {source="drugcentral"}
xref: ecmdb:ECMDB00097 {source="ecmdb"}
xref: gmelin:324597 {source="gmelin"}
xref: hmdb:HMDB0000097 {source="hmdb"}
xref: kegg.compound:C00114 {source="kegg.compound"}
xref: kegg.drug:D07690 {source="kegg.drug"}
xref: knapsack:C00007298 {source="knapsack"}
xref: metacyc.compound:CHOLINE {source="metacyc.compound"}
xref: pdb-ccd:CHT {source="pdb-ccd"}
xref: pubmed:10930630 {source="pubmed"}
xref: pubmed:12826235 {source="pubmed"}
xref: pubmed:12946691 {source="pubmed"}
xref: pubmed:14972364 {source="pubmed"}
xref: pubmed:16210714 {source="pubmed"}
xref: pubmed:17087106 {source="pubmed"}
xref: pubmed:17283071 {source="pubmed"}
xref: pubmed:17344490 {source="pubmed"}
xref: pubmed:18204095 {source="pubmed"}
xref: pubmed:18230680 {source="pubmed"}
xref: pubmed:18786517 {source="pubmed"}
xref: pubmed:18786520 {source="pubmed"}
xref: pubmed:19246089 {source="pubmed"}
xref: pubmed:20038853 {source="pubmed"}
xref: pubmed:20446114 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:22961562 {source="pubmed"}
xref: pubmed:23095202 {source="pubmed"}
xref: pubmed:23616508 {source="pubmed"}
xref: pubmed:23637565 {source="pubmed"}
xref: pubmed:23733158 {source="pubmed"}
xref: pubmed:6420466 {source="pubmed"}
xref: pubmed:7590654 {source="pubmed"}
xref: pubmed:9517478 {source="pubmed"}
xref: reaxys:1736748 {source="reaxys"}
xref: wikipedia.en:Choline {source="wikipedia.en"}
xref: ymdb:YMDB00227 {source="ymdb"}
is_a: CHEBI:72544 ! flavonoids
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H14NO" xsd:string
property_value: chemrof:inchi_key_string "OEYIOHPDSNJKLS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" xsd:string
property_value: chemrof:mass "104.173" xsd:decimal
property_value: chemrof:monoisotopic_mass "104.10699" xsd:decimal
property_value: chemrof:smiles_string "C[N+](C)(C)CCO" xsd:string

[Term]
id: CHEBI:15356
name: cysteine
namespace: chebi_ontology
alt_id: CHEBI:14061
alt_id: CHEBI:23508
alt_id: CHEBI:4050
def: "A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3." []
subset: 3:STAR
synonym: "2-amino-3-mercaptopropanoic acid" RELATED [jcbn]
synonym: "2-Amino-3-mercaptopropionic acid" RELATED [kegg.compound]
synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [iupac]
synonym: "C" RELATED [chebi]
synonym: "cisteina" RELATED [chebi]
synonym: "Cys" RELATED [chebi]
synonym: "Cystein" RELATED [chebi]
synonym: "Cysteine" EXACT [KEGG_COMPOUND]
synonym: "Cysteine" RELATED [kegg.compound]
synonym: "cysteine" EXACT IUPAC:NAME [IUPAC]
synonym: "cysteine" RELATED IUPAC:NAME [iupac]
synonym: "cysteine" RELATED [chebi]
synonym: "Hcys" RELATED [iupac]
synonym: "Zystein" RELATED [chebi]
xref: cas:3374-22-9 {source="cas"}
xref: gmelin:2933 {source="gmelin"}
xref: kegg.compound:C00736 {source="kegg.compound"}
xref: knapsack:C00001351 {source="knapsack"}
xref: knapsack:C00007323 {source="knapsack"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:25181601 {source="pubmed"}
xref: reaxys:1721406 {source="reaxys"}
xref: wikipedia.en:Cysteine {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H7NO2S" xsd:string
property_value: chemrof:inchi_key_string "XUJNEKJLAYXESH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" xsd:string
property_value: chemrof:mass "121.161" xsd:decimal
property_value: chemrof:monoisotopic_mass "121.01975" xsd:decimal
property_value: chemrof:smiles_string "NC(CS)C(=O)O" xsd:string

[Term]
id: CHEBI:15366
name: acetic acid
namespace: chebi_ontology
alt_id: CHEBI:22169
alt_id: CHEBI:2387
alt_id: CHEBI:40486
def: "A simple monocarboxylic acid containing two carbons." []
subset: 3:STAR
synonym: "ACETIC ACID" EXACT [PDBeChem]
synonym: "ACETIC ACID" RELATED [pdb-ccd]
synonym: "Acetic acid" EXACT [KEGG_COMPOUND]
synonym: "Acetic acid" RELATED [kegg.compound]
synonym: "acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "acide acetique" RELATED [chemidplus]
synonym: "AcOH" RELATED [chebi]
synonym: "CH3-COOH" RELATED [iupac]
synonym: "CH3CO2H" RELATED [chebi]
synonym: "E 260" RELATED [chebi]
synonym: "E-260" RELATED [chebi]
synonym: "E260" RELATED [chebi]
synonym: "Essigsaeure" RELATED [chebi]
synonym: "Ethanoic acid" RELATED [kegg.compound]
synonym: "ethoic acid" RELATED [chebi]
synonym: "Ethylic acid" RELATED [chemidplus]
synonym: "HOAc" RELATED [chebi]
synonym: "INS No. 260" RELATED [chebi]
synonym: "MeCO2H" RELATED [chebi]
synonym: "MeCOOH" RELATED [chebi]
synonym: "Methanecarboxylic acid" RELATED [chemidplus]
xref: cas:64-19-7 {source="cas"}
xref: drugcentral:4211 {source="drugcentral"}
xref: gmelin:1380 {source="gmelin"}
xref: hmdb:HMDB0000042 {source="hmdb"}
xref: kegg.compound:C00033 {source="kegg.compound"}
xref: kegg.drug:D00010 {source="kegg.drug"}
xref: knapsack:C00001176 {source="knapsack"}
xref: lipidmaps:LMFA01010002 {source="lipidmaps"}
xref: metacyc.compound:ACET {source="metacyc.compound"}
xref: pdb-ccd:ACT {source="pdb-ccd"}
xref: pdb-ccd:ACY {source="pdb-ccd"}
xref: ppdb:1333 {source="ppdb"}
xref: pubmed:12005138 {source="pubmed"}
xref: pubmed:15107950 {source="pubmed"}
xref: pubmed:16630552 {source="pubmed"}
xref: pubmed:16774200 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:19416101 {source="pubmed"}
xref: pubmed:19469536 {source="pubmed"}
xref: pubmed:22153255 {source="pubmed"}
xref: pubmed:22173419 {source="pubmed"}
xref: reaxys:506007 {source="reaxys"}
xref: wikipedia.en:Acetic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H4O2" xsd:string
property_value: chemrof:inchi_key_string "QTBSBXVTEAMEQO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" xsd:string
property_value: chemrof:mass "60.052" xsd:decimal
property_value: chemrof:monoisotopic_mass "60.02113" xsd:decimal
property_value: chemrof:smiles_string "CC(=O)O" xsd:string

[Term]
id: CHEBI:15377
name: water
namespace: chebi_ontology
alt_id: CHEBI:10743
alt_id: CHEBI:13352
alt_id: CHEBI:27313
alt_id: CHEBI:42043
alt_id: CHEBI:42857
alt_id: CHEBI:43228
alt_id: CHEBI:44292
alt_id: CHEBI:44701
alt_id: CHEBI:44819
alt_id: CHEBI:5585
def: "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms" []
subset: 3:STAR
synonym: "[OH2]" RELATED [iupac]
synonym: "acqua" RELATED [chebi]
synonym: "agua" RELATED [chebi]
synonym: "aqua" RELATED [chebi]
synonym: "BOUND WATER" RELATED [pdb-ccd]
synonym: "dihydridooxygen" RELATED [iupac]
synonym: "dihydrogen oxide" RELATED [iupac]
synonym: "eau" RELATED [chebi]
synonym: "H(2)O" RELATED [uniprot_ft]
synonym: "H2O" RELATED [kegg.compound]
synonym: "HOH" RELATED [chebi]
synonym: "hydrogen hydroxide" RELATED [chebi]
synonym: "oxidane" EXACT IUPAC:NAME [IUPAC]
synonym: "oxidane" RELATED IUPAC:NAME [iupac]
synonym: "Wasser" RELATED [chebi]
synonym: "WATER" EXACT [PDBeChem]
synonym: "WATER" RELATED [pdb-ccd]
synonym: "Water" EXACT [KEGG_COMPOUND]
synonym: "Water" RELATED [kegg.compound]
synonym: "water" EXACT IUPAC:NAME [IUPAC]
synonym: "water" RELATED IUPAC:NAME [iupac]
xref: cas:7732-18-5 {source="cas"}
xref: gmelin:117 {source="gmelin"}
xref: hmdb:HMDB0002111 {source="hmdb"}
xref: kegg.compound:C00001 {source="kegg.compound"}
xref: kegg.drug:D00001 {source="kegg.drug"}
xref: metacyc.compound:WATER {source="metacyc.compound"}
xref: molbase:1 {source="molbase"}
xref: pdb-ccd:HOH {source="pdb-ccd"}
xref: reaxys:3587155 {source="reaxys"}
xref: wikipedia.en:Water {source="wikipedia.en"}
is_a: CDNO:0000001 ! dietary chemical component
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "H2O" xsd:string
property_value: chemrof:inchi_key_string "XLYOFNOQVPJJNP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/H2O/h1H2" xsd:string
property_value: chemrof:mass "18.015" xsd:decimal
property_value: chemrof:monoisotopic_mass "18.01056" xsd:decimal
property_value: chemrof:smiles_string "[H]O[H]" xsd:string

[Term]
id: CHEBI:15396
name: (R)-camphor
namespace: chebi_ontology
alt_id: CHEBI:10758
alt_id: CHEBI:16
alt_id: CHEBI:18442
alt_id: CHEBI:41334
def: "The (<i>R</i>)- enantiomer of camphor." []
subset: 3:STAR
synonym: "(+)-bornan-2-one" RELATED [chemidplus]
synonym: "(+)-Camphor" RELATED [kegg.compound]
synonym: "(1R)-(+)-camphor" RELATED [nist]
synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" RELATED IUPAC:NAME [iupac]
synonym: "(1R,4R)-camphor" RELATED [uniprot_ft]
synonym: "(R)-(+)-camphor" RELATED [chemidplus]
synonym: "(R)-camphor" RELATED [chemidplus]
synonym: "CAMPHOR" RELATED [pdb-ccd]
synonym: "Camphor(D)" RELATED [nist]
synonym: "D-Camphor" RELATED [kegg.compound]
xref: cas:464-49-3 {source="cas"}
xref: cas:76-22-2 {source="cas"}
xref: gmelin:83276 {source="gmelin"}
xref: hmdb:HMDB0059838 {source="hmdb"}
xref: kegg.compound:C00808 {source="kegg.compound"}
xref: kegg.drug:D06392 {source="kegg.drug"}
xref: knapsack:C00000819 {source="knapsack"}
xref: metacyc.compound:CPD-862 {source="metacyc.compound"}
xref: pdb-ccd:CAM {source="pdb-ccd"}
xref: pubmed:12231778 {source="pubmed"}
xref: pubmed:24288289 {source="pubmed"}
xref: reaxys:2042745 {source="reaxys"}
xref: umbbd.compound:c0407 {source="umbbd.compound"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16O" xsd:string
property_value: chemrof:inchi_key_string "DSSYKIVIOFKYAU-XCBNKYQSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" xsd:string
property_value: chemrof:mass "152.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.12012" xsd:decimal
property_value: chemrof:smiles_string "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" xsd:string

[Term]
id: CHEBI:15398
name: (+)-exo-5-hydroxycamphor
namespace: chebi_ontology
alt_id: CHEBI:10762
alt_id: CHEBI:18448
alt_id: CHEBI:41399
alt_id: CHEBI:57
subset: 3:STAR
synonym: "(+)-exo-5-Hydroxycamphor" RELATED [kegg.compound]
synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" RELATED IUPAC:NAME [iupac]
synonym: "(1R,4R,5R)-5-hydroxycamphor" RELATED [uniprot_ft]
synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [pdb-ccd]
xref: beilstein:2044882 {source="beilstein"}
xref: drugbank:DB02817 {source="drugbank"}
xref: kegg.compound:C03448 {source="kegg.compound"}
xref: lipidmaps:LMPR0102120010 {source="lipidmaps"}
xref: pdb-ccd:CAH {source="pdb-ccd"}
xref: umbbd.compound:c0408 {source="umbbd.compound"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16O2" xsd:string
property_value: chemrof:inchi_key_string "DJQYBVLXBVJHMU-PJKMHFRUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" xsd:string
property_value: chemrof:mass "168.236" xsd:decimal
property_value: chemrof:monoisotopic_mass "168.11503" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" xsd:string

[Term]
id: CHEBI:15399
name: (+)-carvone
namespace: chebi_ontology
alt_id: CHEBI:10759
alt_id: CHEBI:5
def: "A carvone having (<i>S</i>) configuration." []
subset: 3:STAR
synonym: "(+)-(4S)-carvone" RELATED [chebi]
synonym: "(+)-(S)-Carvone" RELATED [kegg.compound]
synonym: "(+)-Carvone" RELATED [kegg.compound]
synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(4S)-p-mentha-1(6),8-dien-2-one" RELATED IUPAC:NAME [iupac]
synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [chemidplus]
synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" RELATED IUPAC:NAME [iupac]
synonym: "(S)-(+)-carvone" RELATED [nist]
synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [chemidplus]
synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [chemidplus]
synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [chemidplus]
synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [chebi]
synonym: "(S)-carvone" RELATED [uniprot_ft]
synonym: "Carvol" RELATED [kegg.compound]
synonym: "Carvone" RELATED [kegg.compound]
synonym: "d-(+)-carvone" RELATED [nist]
synonym: "d-carvone" RELATED [chemidplus]
xref: beilstein:3588498 {source="beilstein"}
xref: beilstein:6767373 {source="beilstein"}
xref: cas:2244-16-8 {source="cas"}
xref: gmelin:637294 {source="gmelin"}
xref: kegg.compound:C11383 {source="kegg.compound"}
xref: knapsack:C00010891 {source="knapsack"}
xref: pubmed:11380545 {source="pubmed"}
xref: reaxys:2042970 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H14O" xsd:string
property_value: chemrof:inchi_key_string "ULDHMXUKGWMISQ-VIFPVBQESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" xsd:string
property_value: chemrof:mass "150.221" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.10447" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@H]1CC=C(C)C(=O)C1" xsd:string

[Term]
id: CHEBI:15420
name: perillyl alcohol
namespace: chebi_ontology
alt_id: CHEBI:14772
alt_id: CHEBI:18496
alt_id: CHEBI:8022
def: "A limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl  and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender." []
subset: 3:STAR
synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [chemidplus]
synonym: "1-perillalcohol" RELATED [nist]
synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [chemidplus]
synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [chemidplus]
synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [chemidplus]
synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC:NAME [IUPAC]
synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" RELATED IUPAC:NAME [iupac]
synonym: "dihydrocuminyl alcoholn" RELATED [nist]
synonym: "Isocarveol" RELATED [chemidplus]
synonym: "p-Mentha-1,8-dien-7-ol" RELATED [chemidplus]
synonym: "Perilla alcohol" RELATED [chemidplus]
synonym: "Perillol" RELATED [chemidplus]
synonym: "perillyl alcohol" RELATED [uniprot_ft]
xref: cas:536-59-4 {source="cas"}
xref: hmdb:HMDB0003634 {source="hmdb"}
xref: metacyc.compound:Perillyl-Alcohols {source="metacyc.compound"}
xref: pubmed:10379660 {source="pubmed"}
xref: pubmed:11840288 {source="pubmed"}
xref: pubmed:15210838 {source="pubmed"}
xref: pubmed:23727191 {source="pubmed"}
xref: reaxys:2044612 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16O" xsd:string
property_value: chemrof:inchi_key_string "NDTYTMIUWGWIMO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" xsd:string
property_value: chemrof:mass "152.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.12012" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)C1CC=C(CO)CC1" xsd:string

[Term]
id: CHEBI:15428
name: glycine
namespace: chebi_ontology
alt_id: CHEBI:10792
alt_id: CHEBI:14344
alt_id: CHEBI:24368
alt_id: CHEBI:42964
alt_id: CHEBI:5460
def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." []
subset: 3:STAR
synonym: "Aminoacetic acid" EXACT [KEGG_COMPOUND]
synonym: "Aminoacetic acid" RELATED [kegg.compound]
synonym: "aminoacetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "aminoacetic acid" RELATED IUPAC:NAME [iupac]
synonym: "Aminoessigsaeure" RELATED [chebi]
synonym: "aminoethanoic acid" RELATED [chebi]
synonym: "aminoethanoic acid" RELATED [jcbn]
synonym: "G" RELATED [chebi]
synonym: "Gly" RELATED [kegg.compound]
synonym: "Glycin" RELATED [chemidplus]
synonym: "GLYCINE" EXACT [PDBeChem]
synonym: "GLYCINE" RELATED [pdb-ccd]
synonym: "Glycine" EXACT [KEGG_COMPOUND]
synonym: "Glycine" RELATED [kegg.compound]
synonym: "glycine" EXACT IUPAC:NAME [IUPAC]
synonym: "glycine" RELATED IUPAC:NAME [iupac]
synonym: "Glycocoll" RELATED [chemidplus]
synonym: "Glykokoll" RELATED [chebi]
synonym: "Glyzin" RELATED [chebi]
synonym: "H2N-CH2-COOH" RELATED [iupac]
synonym: "Hgly" RELATED [iupac]
synonym: "Leimzucker" RELATED [chemidplus]
xref: cas:56-40-6 {source="cas"}
xref: drugbank:DB00145 {source="drugbank"}
xref: drugcentral:1319 {source="drugcentral"}
xref: ecmdb:ECMDB00123 {source="ecmdb"}
xref: gmelin:1808 {source="gmelin"}
xref: hmdb:HMDB0000123 {source="hmdb"}
xref: kegg.compound:C00037 {source="kegg.compound"}
xref: kegg.drug:D00011 {source="kegg.drug"}
xref: knapsack:C00001361 {source="knapsack"}
xref: metacyc.compound:GLY {source="metacyc.compound"}
xref: pdb-ccd:GLY {source="pdb-ccd"}
xref: pubmed:10930630 {source="pubmed"}
xref: pubmed:11019925 {source="pubmed"}
xref: pubmed:11174716 {source="pubmed"}
xref: pubmed:11542461 {source="pubmed"}
xref: pubmed:11806864 {source="pubmed"}
xref: pubmed:12631515 {source="pubmed"}
xref: pubmed:12754315 {source="pubmed"}
xref: pubmed:12770151 {source="pubmed"}
xref: pubmed:12921899 {source="pubmed"}
xref: pubmed:15331688 {source="pubmed"}
xref: pubmed:15388434 {source="pubmed"}
xref: pubmed:15710237 {source="pubmed"}
xref: pubmed:16105183 {source="pubmed"}
xref: pubmed:16151895 {source="pubmed"}
xref: pubmed:16214212 {source="pubmed"}
xref: pubmed:16417482 {source="pubmed"}
xref: pubmed:16444815 {source="pubmed"}
xref: pubmed:16664855 {source="pubmed"}
xref: pubmed:16901953 {source="pubmed"}
xref: pubmed:16918424 {source="pubmed"}
xref: pubmed:16986325 {source="pubmed"}
xref: pubmed:16998855 {source="pubmed"}
xref: pubmed:17154252 {source="pubmed"}
xref: pubmed:17383967 {source="pubmed"}
xref: pubmed:17582620 {source="pubmed"}
xref: pubmed:17970719 {source="pubmed"}
xref: pubmed:18079355 {source="pubmed"}
xref: pubmed:18396796 {source="pubmed"}
xref: pubmed:18440992 {source="pubmed"}
xref: pubmed:18593588 {source="pubmed"}
xref: pubmed:18816054 {source="pubmed"}
xref: pubmed:18840508 {source="pubmed"}
xref: pubmed:19028609 {source="pubmed"}
xref: pubmed:19120667 {source="pubmed"}
xref: pubmed:19449910 {source="pubmed"}
xref: pubmed:19526731 {source="pubmed"}
xref: pubmed:19544666 {source="pubmed"}
xref: pubmed:19738917 {source="pubmed"}
xref: pubmed:19916621 {source="pubmed"}
xref: pubmed:19924257 {source="pubmed"}
xref: pubmed:21751272 {source="pubmed"}
xref: pubmed:22044190 {source="pubmed"}
xref: pubmed:22079563 {source="pubmed"}
xref: pubmed:22234938 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: pubmed:22293292 {source="pubmed"}
xref: pubmed:22401276 {source="pubmed"}
xref: pubmed:22434786 {source="pubmed"}
xref: reaxys:635782 {source="reaxys"}
xref: wikipedia.en:Glycine {source="wikipedia.en"}
xref: ymdb:YMDB00016 {source="ymdb"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H5NO2" xsd:string
property_value: chemrof:inchi_key_string "DHMQDGOQFOQNFH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" xsd:string
property_value: chemrof:mass "75.067" xsd:decimal
property_value: chemrof:monoisotopic_mass "75.03203" xsd:decimal
property_value: chemrof:smiles_string "NCC(=O)O" xsd:string

[Term]
id: CHEBI:15443
name: inulin
namespace: chebi_ontology
alt_id: CHEBI:10799
alt_id: CHEBI:10845
alt_id: CHEBI:169
alt_id: CHEBI:18519
alt_id: CHEBI:24854
subset: 3:STAR
synonym: "(1,2-beta-D-Fructosyl)n" RELATED [kegg.compound]
synonym: "(1,2-beta-D-fructosyl)n" RELATED [iubmb]
synonym: "(2,1-beta-D-Fructosyl)n" RELATED [kegg.compound]
synonym: "(2,1-beta-D-fructosyl)n" RELATED [iubmb]
synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC:NAME [IUPAC]
synonym: "(2->1)-beta-D-fructofuranan" RELATED IUPAC:NAME [iupac]
synonym: "Inulin" RELATED [kegg.compound]
xref: cas:9005-80-5 {source="cas"}
xref: drugbank:DB00638 {source="drugbank"}
xref: kegg.compound:C03323 {source="kegg.compound"}
xref: kegg.drug:D00171 {source="kegg.drug"}
xref: kegg.glycan:G10497 {source="kegg.glycan"}
is_a: CHEBI:28796 ! fructan
property_value: chemrof:generalized_empirical_formula "(C12H20O11)n" xsd:string

[Term]
id: CHEBI:15600
name: (+)-catechin
namespace: chebi_ontology
alt_id: CHEBI:10862
alt_id: CHEBI:18
alt_id: CHEBI:18443
def: "The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite." []
subset: 3:STAR
synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [chemidplus]
synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [chemidplus]
synonym: "(+)-Catechin" RELATED [kegg.compound]
synonym: "(+)-Catechol" RELATED [chemidplus]
synonym: "(+)-Cyanidan-3-ol" RELATED [chemidplus]
synonym: "(2R,3S)-(+)-Catechin" RELATED [kegg.compound]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [chebi]
synonym: "(2R,3S)-Catechin" RELATED [kegg.compound]
synonym: "(2R,3S)-catechin" RELATED [uniprot_ft]
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [kegg.compound]
synonym: "catechuic acid" RELATED [chebi]
synonym: "Cianidanol" RELATED [kegg.compound]
synonym: "Cyanidanol" RELATED [kegg.compound]
synonym: "D-Catechin" RELATED [kegg.compound]
xref: cas:154-23-4 {source="cas"}
xref: drugcentral:629 {source="drugcentral"}
xref: hmdb:HMDB0002780 {source="hmdb"}
xref: kegg.compound:C06562 {source="kegg.compound"}
xref: knapsack:C00000947 {source="knapsack"}
xref: lipidmaps:LMPK12020001 {source="lipidmaps"}
xref: metacyc.compound:CPD-1961 {source="metacyc.compound"}
xref: pdb-ccd:KXN {source="pdb-ccd"}
xref: pubmed:10617953 {source="pubmed"}
xref: pubmed:11196148 {source="pubmed"}
xref: pubmed:1502708 {source="pubmed"}
xref: pubmed:8224433 {source="pubmed"}
xref: pubmed:9438556 {source="pubmed"}
xref: reaxys:92761 {source="reaxys"}
xref: wikipedia.en:Catechin {source="wikipedia.en"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O6" xsd:string
property_value: chemrof:inchi_key_string "PFTAWBLQPZVEMU-DZGCQCFKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" xsd:string
property_value: chemrof:mass "290.271" xsd:decimal
property_value: chemrof:monoisotopic_mass "290.07904" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:15640
name: 5-formyltetrahydrofolic acid
namespace: chebi_ontology
alt_id: CHEBI:12127
alt_id: CHEBI:18607
alt_id: CHEBI:2057
def: "A formyltetrahydrofolic acid in which the formyl group is located at position 5." []
subset: 3:STAR
synonym: "(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate" RELATED [chebi]
synonym: "10-Formyl-7,8-dihydrofolic acid" RELATED [chemidplus]
synonym: "5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [chemidplus]
synonym: "5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid" RELATED [chemidplus]
synonym: "5-Formyltetrahydrofolate" RELATED [kegg.compound]
synonym: "Acide folinique" RELATED [chemidplus]
synonym: "folinate" RELATED [chebi]
synonym: "Folinic acid" RELATED [kegg.compound]
synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [kegg.compound]
synonym: "Leucovorin" RELATED [kegg.compound]
synonym: "Leucovorinum" RELATED [chemidplus]
synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [chebi]
synonym: "N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" RELATED IUPAC:NAME [iupac]
synonym: "N5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [chemidplus]
synonym: "N5-Formyltetrahydrofolic acid" RELATED [chemidplus]
xref: cas:58-05-9 {source="cas"}
xref: drugbank:DB03256 {source="drugbank"}
xref: drugcentral:1232 {source="drugcentral"}
xref: kegg.compound:C03479 {source="kegg.compound"}
xref: kegg.drug:D07986 {source="kegg.drug"}
xref: lincs.smallmolecule:LSM-5146 {source="lincs.smallmolecule"}
xref: reaxys:101688 {source="reaxys"}
xref: wikipedia.en:Folinic_acid {source="wikipedia.en"}
is_a: CHEBI:27470 ! folic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H23N7O7" xsd:string
property_value: chemrof:inchi_key_string "VVIAGPKUTFNRDU-ABLWVSNPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1" xsd:string
property_value: chemrof:mass "473.446" xsd:decimal
property_value: chemrof:monoisotopic_mass "473.1659" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)N1c2c(nc(N)nc2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1" xsd:string

[Term]
id: CHEBI:15649
name: 3,6,9-trihydroxypterocarpan
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:15712
name: 2,3-dihydrobiochanin A
is_a: CHEBI:33853 ! phenols

[Term]
id: CHEBI:15741
name: succinic acid
namespace: chebi_ontology
alt_id: CHEBI:22943
alt_id: CHEBI:26807
alt_id: CHEBI:45639
alt_id: CHEBI:9304
def: "An α,ω-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle." []
subset: 3:STAR
synonym: "1,2-ethanedicarboxylic acid" RELATED [chemidplus]
synonym: "acide butanedioique" RELATED [chebi]
synonym: "acide succinique" RELATED [chebi]
synonym: "acidum succinicum" RELATED [chemidplus]
synonym: "amber acid" RELATED [nist]
synonym: "asuccin" RELATED [nist]
synonym: "Bernsteinsaeure" RELATED [chebi]
synonym: "Butandisaeure" RELATED [chemidplus]
synonym: "butanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "butanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "Butanedionic acid" RELATED [kegg.compound]
synonym: "Dihydrofumaric acid" RELATED [hmdb]
synonym: "E363" RELATED [chebi]
synonym: "Ethylenesuccinic acid" RELATED [kegg.compound]
synonym: "HOOC-CH2-CH2-COOH" RELATED [iupac]
synonym: "spirit of amber" RELATED [chebi]
synonym: "SUCCINIC ACID" EXACT [PDBeChem]
synonym: "SUCCINIC ACID" RELATED [pdb-ccd]
synonym: "Succinic acid" EXACT [KEGG_COMPOUND]
synonym: "Succinic acid" RELATED [kegg.compound]
synonym: "succinic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "succinic acid" RELATED IUPAC:NAME [iupac]
xref: cas:110-15-6 {source="cas"}
xref: drugbank:DB00139 {source="drugbank"}
xref: drugcentral:2487 {source="drugcentral"}
xref: ecmdb:ECMDB00254 {source="ecmdb"}
xref: gmelin:2785 {source="gmelin"}
xref: hmdb:HMDB0000254 {source="hmdb"}
xref: kegg.compound:C00042 {source="kegg.compound"}
xref: knapsack:C00001205 {source="knapsack"}
xref: lipidmaps:LMFA01170043 {source="lipidmaps"}
xref: metacyc.compound:SUC {source="metacyc.compound"}
xref: pdb-ccd:SIN {source="pdb-ccd"}
xref: pubmed:17439666 {source="pubmed"}
xref: reaxys:1754069 {source="reaxys"}
xref: wikipedia.en:Succinic_acid {source="wikipedia.en"}
xref: ymdb:YMDB00338 {source="ymdb"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H6O4" xsd:string
property_value: chemrof:inchi_key_string "KDYFGRWQOYBRFD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" xsd:string
property_value: chemrof:mass "118.088" xsd:decimal
property_value: chemrof:monoisotopic_mass "118.02661" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CCC(=O)O" xsd:string

[Term]
id: CHEBI:15756
name: hexadecanoic acid
namespace: chebi_ontology
alt_id: CHEBI:14730
alt_id: CHEBI:233028
alt_id: CHEBI:24540
alt_id: CHEBI:24541
alt_id: CHEBI:24542
alt_id: CHEBI:24550
alt_id: CHEBI:29889
alt_id: CHEBI:35978
alt_id: CHEBI:44952
def: "A straight-chain, sixteen-carbon, saturated long-chain fatty acid." []
subset: 3:STAR
synonym: "1-hexyldecanoic acid" RELATED [hmdb]
synonym: "1-Pentadecanecarboxylic acid" RELATED [chemidplus]
synonym: "16:00" RELATED [chebi]
synonym: "C16" RELATED [chebi]
synonym: "C16 fatty acid" RELATED [hmdb]
synonym: "C16:0" RELATED [lipidmaps]
synonym: "cetylic acid" RELATED [kegg.compound]
synonym: "CH3-[CH2]14-COOH" RELATED [iupac]
synonym: "FA 16:0" RELATED [chebi]
synonym: "Hexadecanoate" RELATED [kegg.compound]
synonym: "hexadecanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "hexadecanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "hexadecoic acid" RELATED [chebi]
synonym: "Hexadecylic acid" RELATED [hmdb]
synonym: "Hexadecylic acid" RELATED [kegg.compound]
synonym: "Hexaectylic acid" RELATED [hmdb]
synonym: "n-hexadecanoic acid" RELATED [nist]
synonym: "n-hexadecoic acid" RELATED [nist]
synonym: "Palmitate" RELATED [kegg.compound]
synonym: "PALMITIC ACID" RELATED [pdb-ccd]
synonym: "Palmitic acid" RELATED [kegg.compound]
synonym: "palmitic acid" RELATED [chebi]
synonym: "Palmitinic acid" RELATED [hmdb]
synonym: "Palmitinsaeure" RELATED [chebi]
synonym: "Pentadecanecarboxylic acid" RELATED [chemidplus]
xref: cas:57-10-3 {source="cas"}
xref: drugbank:DB03796 {source="drugbank"}
xref: gmelin:190200 {source="gmelin"}
xref: hmdb:HMDB0000220 {source="hmdb"}
xref: kegg.compound:C00249 {source="kegg.compound"}
xref: kegg.drug:D05341 {source="kegg.drug"}
xref: knapsack:C00001233 {source="knapsack"}
xref: knapsack:C00030479 {source="knapsack"}
xref: lipidmaps:LMFA01010001 {source="lipidmaps"}
xref: metacyc.compound:PALMITATE {source="metacyc.compound"}
xref: pdb-ccd:PLM {source="pdb-ccd"}
xref: ppdb:1336 {source="ppdb"}
xref: pubmed:12492626 {source="pubmed"}
xref: pubmed:15357969 {source="pubmed"}
xref: pubmed:1589452 {source="pubmed"}
xref: pubmed:16509590 {source="pubmed"}
xref: pubmed:16884313 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17502136 {source="pubmed"}
xref: pubmed:20001317 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: pubmed:25584012 {source="pubmed"}
xref: pubmed:28600633 {source="pubmed"}
xref: reaxys:607489 {source="reaxys"}
xref: wikipedia.en:Palmitic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H32O2" xsd:string
property_value: chemrof:inchi_key_string "IPCSVZSSVZVIGE-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" xsd:string
property_value: chemrof:mass "256.43" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.24023" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:15760
name: tyramine
namespace: chebi_ontology
alt_id: CHEBI:15276
alt_id: CHEBI:27174
alt_id: CHEBI:9799
def: "A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine." []
subset: 3:STAR
synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [kegg.compound]
synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-(2-aminoethyl)phenol" RELATED IUPAC:NAME [iupac]
synonym: "4-Hydroxy-beta-phenylethylamine" RELATED [hmdb]
synonym: "4-hydroxyphenethylamine" RELATED [chebi]
synonym: "4-Hydroxyphenylethylamine" RELATED [hmdb]
synonym: "beta-(4-Hydroxyphenyl)ethylamine" RELATED [hmdb]
synonym: "p-(2-Aminoethyl)phenol" RELATED [hmdb]
synonym: "p-(2-aminoethyl)phenol" RELATED [chebi]
synonym: "p-hydroxyphenethylamine" RELATED [hmdb]
synonym: "p-hydroxyphenylethylamine" RELATED [hmdb]
synonym: "p-tyramine" RELATED [hmdb]
synonym: "Tyramin" RELATED [chemidplus]
synonym: "Tyramine" RELATED [kegg.compound]
xref: cas:51-67-2 {source="cas"}
xref: drugcentral:2784 {source="drugcentral"}
xref: gmelin:82946 {source="gmelin"}
xref: hmdb:HMDB0000306 {source="hmdb"}
xref: kegg.compound:C00483 {source="kegg.compound"}
xref: knapsack:C00001435 {source="knapsack"}
xref: lincs.smallmolecule:LSM-19016 {source="lincs.smallmolecule"}
xref: metacyc.compound:TYRAMINE {source="metacyc.compound"}
xref: pdb-ccd:AEF {source="pdb-ccd"}
xref: pubmed:11361052 {source="pubmed"}
xref: pubmed:11919655 {source="pubmed"}
xref: pubmed:12183041 {source="pubmed"}
xref: pubmed:12707242 {source="pubmed"}
xref: pubmed:12811595 {source="pubmed"}
xref: pubmed:15000446 {source="pubmed"}
xref: pubmed:15848803 {source="pubmed"}
xref: pubmed:15932098 {source="pubmed"}
xref: pubmed:18422653 {source="pubmed"}
xref: pubmed:18970430 {source="pubmed"}
xref: pubmed:19137318 {source="pubmed"}
xref: pubmed:19189084 {source="pubmed"}
xref: pubmed:21570963 {source="pubmed"}
xref: pubmed:21628600 {source="pubmed"}
xref: pubmed:21651557 {source="pubmed"}
xref: pubmed:21679153 {source="pubmed"}
xref: pubmed:21850574 {source="pubmed"}
xref: pubmed:21909937 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: pubmed:3137238 {source="pubmed"}
xref: pubmed:319927 {source="pubmed"}
xref: pubmed:6501508 {source="pubmed"}
xref: pubmed:9282832 {source="pubmed"}
xref: pubmed:9731223 {source="pubmed"}
xref: reaxys:1099914 {source="reaxys"}
xref: wikipedia.en:Tyramine {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H11NO" xsd:string
property_value: chemrof:inchi_key_string "DZGWFCGJZKJUFP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" xsd:string
property_value: chemrof:mass "137.182" xsd:decimal
property_value: chemrof:monoisotopic_mass "137.08406" xsd:decimal
property_value: chemrof:smiles_string "NCCc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:15794
name: juglone
namespace: chebi_ontology
alt_id: CHEBI:12130
alt_id: CHEBI:20574
alt_id: CHEBI:2062
def: "A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities." []
subset: 3:STAR
synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [chemidplus]
synonym: "5-Hydroxy-1,4-naphthoquinone" EXACT [KEGG_COMPOUND]
synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [kegg.compound]
synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-1,4-naphthoquinone" RELATED IUPAC:NAME [iupac]
synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [chemidplus]
synonym: "Juglone" RELATED [kegg.compound]
synonym: "juglone" RELATED [uniprot_ft]
xref: cas:481-39-0 {source="cas"}
xref: gmelin:219094 {source="gmelin"}
xref: kegg.compound:C03840 {source="kegg.compound"}
xref: knapsack:C00000144 {source="knapsack"}
xref: pdb-ccd:JUG {source="pdb-ccd"}
xref: pubmed:19597959 {source="pubmed"}
xref: pubmed:23163769 {source="pubmed"}
xref: pubmed:27322260 {source="pubmed"}
xref: pubmed:27600097 {source="pubmed"}
xref: pubmed:27816681 {source="pubmed"}
xref: pubmed:28069455 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: reaxys:1909764 {source="reaxys"}
is_a: CHEBI:132142 ! 1,4-naphthoquinones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H6O3" xsd:string
property_value: chemrof:inchi_key_string "KQPYUDDGWXQXHS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" xsd:string
property_value: chemrof:mass "174.155" xsd:decimal
property_value: chemrof:monoisotopic_mass "174.03169" xsd:decimal
property_value: chemrof:smiles_string "O=C1C=CC(=O)c2c(O)cccc21" xsd:string

[Term]
id: CHEBI:15843
name: arachidonic acid
namespace: chebi_ontology
alt_id: CHEBI:22608
alt_id: CHEBI:2799
alt_id: CHEBI:40501
def: "A long-chain fatty acid that is a C<small><sub>20</sub></small>, polyunsaturated fatty acid having four (<i>Z</i>)-double bonds at positions 5, 8, 11 and 14." []
subset: 3:STAR
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [nist]
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [kegg.compound]
synonym: "AA" RELATED [chebi]
synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [chebi]
synonym: "ARA" RELATED [chebi]
synonym: "Arachidonate" RELATED [kegg.compound]
synonym: "ARACHIDONIC ACID" RELATED [pdb-ccd]
synonym: "Arachidonic acid" RELATED [kegg.compound]
synonym: "Arachidonsaeure" RELATED [chebi]
synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [kegg.compound]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [chebi]
xref: cas:506-32-1 {source="cas"}
xref: drugbank:DB04557 {source="drugbank"}
xref: gmelin:58972 {source="gmelin"}
xref: hmdb:HMDB0001043 {source="hmdb"}
xref: kegg.compound:C00219 {source="kegg.compound"}
xref: knapsack:C00000388 {source="knapsack"}
xref: lipidmaps:LMFA01030001 {source="lipidmaps"}
xref: metacyc.compound:ARACHIDONIC_ACID {source="metacyc.compound"}
xref: pdb-ccd:ACD {source="pdb-ccd"}
xref: pubmed:15129302 {source="pubmed"}
xref: pubmed:18931599 {source="pubmed"}
xref: pubmed:18973997 {source="pubmed"}
xref: pubmed:25584012 {source="pubmed"}
xref: pubmed:2820055 {source="pubmed"}
xref: reaxys:1913991 {source="reaxys"}
xref: wikipedia.en:Arachidonic_acid {source="wikipedia.en"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H32O2" xsd:string
property_value: chemrof:inchi_key_string "YZXBAPSDXZZRGB-DOFZRALJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" xsd:string
property_value: chemrof:mass "304.474" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.24023" xsd:decimal
property_value: chemrof:smiles_string "CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O" xsd:string

[Term]
id: CHEBI:15858
name: bromide
namespace: chebi_ontology
alt_id: CHEBI:13918
alt_id: CHEBI:3178
alt_id: CHEBI:49515
subset: 3:STAR
synonym: "Br(-)" RELATED [iupac]
synonym: "Br-" RELATED [kegg.compound]
synonym: "Bromide" EXACT [KEGG_COMPOUND]
synonym: "Bromide" RELATED [kegg.compound]
synonym: "bromide" EXACT IUPAC:NAME [IUPAC]
synonym: "bromide" RELATED IUPAC:NAME [iupac]
synonym: "bromide" RELATED [uniprot_ft]
synonym: "BROMIDE ION" RELATED [pdb-ccd]
synonym: "bromide(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "bromide(1-)" RELATED IUPAC:NAME [iupac]
synonym: "bromine anion" RELATED [nist]
xref: beilstein:3587179 {source="beilstein"}
xref: cas:24959-67-9 {source="cas"}
xref: gmelin:14908 {source="gmelin"}
xref: kegg.compound:C00720 {source="kegg.compound"}
xref: kegg.compound:C01324 {source="kegg.compound"}
xref: pdb-ccd:BR {source="pdb-ccd"}
is_a: CHEBI:24866 ! salt
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Br" xsd:string
property_value: chemrof:inchi_key_string "CPELXLSAUQHCOX-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/BrH/h1H/p-1" xsd:string
property_value: chemrof:mass "79.904" xsd:decimal
property_value: chemrof:monoisotopic_mass "78.91889" xsd:decimal
property_value: chemrof:smiles_string "[Br-]" xsd:string

[Term]
id: CHEBI:15864
name: luteolin
namespace: chebi_ontology
alt_id: CHEBI:12082
alt_id: CHEBI:14536
alt_id: CHEBI:25086
alt_id: CHEBI:6578
def: "A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3',4',5,7-Tetrahydroxyflavone" RELATED [kegg.compound]
synonym: "5,7,3',4'-Tetrahydroxyflavone" RELATED [kegg.compound]
synonym: "digitoflavone" RELATED [chebi]
synonym: "flacitran" RELATED [chebi]
synonym: "Luteolin" RELATED [kegg.compound]
synonym: "Luteolol" RELATED [chemidplus]
synonym: "Salifazide" RELATED [chemidplus]
xref: cas:491-70-3 {source="cas"}
xref: chemspider:4444102 {source="chemspider"}
xref: drugbank:DB15584 {source="drugbank"}
xref: foodb.food:FDB013255 {source="foodb.food"}
xref: hmdb:HMDB0005800 {source="hmdb"}
xref: kegg.compound:C01514 {source="kegg.compound"}
xref: knapsack:C00000674 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5229 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110006 {source="lipidmaps"}
xref: metacyc.compound:5734-TETRAHYDROXYFLAVONE {source="metacyc.compound"}
xref: pdb-ccd:LU2 {source="pdb-ccd"}
xref: pubmed:11478688 {source="pubmed"}
xref: pubmed:11897650 {source="pubmed"}
xref: pubmed:14574115 {source="pubmed"}
xref: pubmed:18720166 {source="pubmed"}
xref: pubmed:18946424 {source="pubmed"}
xref: pubmed:18991571 {source="pubmed"}
xref: pubmed:19263826 {source="pubmed"}
xref: pubmed:19509250 {source="pubmed"}
xref: pubmed:19854181 {source="pubmed"}
xref: pubmed:21899269 {source="pubmed"}
xref: pubmed:22391103 {source="pubmed"}
xref: pubmed:22749133 {source="pubmed"}
xref: pubmed:22794353 {source="pubmed"}
xref: pubmed:22842046 {source="pubmed"}
xref: pubmed:23035972 {source="pubmed"}
xref: pubmed:23229294 {source="pubmed"}
xref: pubmed:23574272 {source="pubmed"}
xref: pubmed:26020516 {source="pubmed"}
xref: pubmed:26322379 {source="pubmed"}
xref: pubmed:27595800 {source="pubmed"}
xref: pubmed:27764981 {source="pubmed"}
xref: pubmed:27853236 {source="pubmed"}
xref: pubmed:27878246 {source="pubmed"}
xref: pubmed:27879665 {source="pubmed"}
xref: pubmed:27886116 {source="pubmed"}
xref: pubmed:27919958 {source="pubmed"}
xref: pubmed:27927066 {source="pubmed"}
xref: pubmed:27959422 {source="pubmed"}
xref: pubmed:28004344 {source="pubmed"}
xref: pubmed:28029146 {source="pubmed"}
xref: pubmed:28031430 {source="pubmed"}
xref: pubmed:28035396 {source="pubmed"}
xref: pubmed:28067377 {source="pubmed"}
xref: pubmed:28069121 {source="pubmed"}
xref: pubmed:28071803 {source="pubmed"}
xref: pubmed:28090531 {source="pubmed"}
xref: pubmed:28096694 {source="pubmed"}
xref: pubmed:28101184 {source="pubmed"}
xref: pubmed:28101223 {source="pubmed"}
xref: pubmed:28110189 {source="pubmed"}
xref: pubmed:28111945 {source="pubmed"}
xref: pubmed:28112209 {source="pubmed"}
xref: pubmed:28113103 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:29423013 {source="pubmed"}
xref: pubmed:30624931 {source="pubmed"}
xref: pubmed:32883638 {source="pubmed"}
xref: reaxys:292084 {source="reaxys"}
xref: wikipedia.en:Luteolin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O6" xsd:string
property_value: chemrof:inchi_key_string "IQPNAANSBPBGFQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" xsd:string
property_value: chemrof:mass "286.239" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:15889
name: sterol
namespace: chebi_ontology
alt_id: CHEBI:13688
alt_id: CHEBI:15114
alt_id: CHEBI:26771
alt_id: CHEBI:9266
def: "Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain)." []
subset: 3:STAR
synonym: "3-hydroxysteroids" RELATED [chebi]
synonym: "a sterol" RELATED [uniprot_ft]
synonym: "Sterol" RELATED [kegg.compound]
synonym: "sterols" EXACT IUPAC:NAME [IUPAC]
synonym: "sterols" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C00370 {source="kegg.compound"}
xref: lipidmaps_class:LMST01 {source="lipidmaps_class"}
xref: metacyc.compound:Sterols {source="metacyc.compound"}
xref: wikipedia.en:Sterol {source="wikipedia.en"}
is_a: CHEBI:18059 ! lipid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H31OR" xsd:string
property_value: chemrof:mass "275.45" xsd:decimal
property_value: chemrof:monoisotopic_mass "275.23749" xsd:decimal
property_value: chemrof:smiles_string "*C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C" xsd:string

[Term]
id: CHEBI:15891
name: taurine
namespace: chebi_ontology
alt_id: CHEBI:15195
alt_id: CHEBI:26852
alt_id: CHEBI:45877
alt_id: CHEBI:9406
def: "An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension." []
subset: 3:STAR
synonym: "2-Aminoethanesulfonic acid" EXACT [KEGG_COMPOUND]
synonym: "2-Aminoethanesulfonic acid" RELATED [kegg.compound]
synonym: "2-aminoethanesulfonic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-aminoethanesulfonic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-aminoethyl sulfonate" RELATED [iubmb]
synonym: "Aminoethylsulfonic acid" RELATED [kegg.compound]
synonym: "beta-aminoethylsulfonic acid" RELATED [nist]
synonym: "Taurine" RELATED [kegg.compound]
xref: cas:107-35-7 {source="cas"}
xref: drugbank:DB01956 {source="drugbank"}
xref: drugcentral:4486 {source="drugcentral"}
xref: gmelin:82121 {source="gmelin"}
xref: hmdb:HMDB0000251 {source="hmdb"}
xref: kegg.compound:C00245 {source="kegg.compound"}
xref: kegg.drug:D00047 {source="kegg.drug"}
xref: knapsack:C00048188 {source="knapsack"}
xref: metacyc.compound:TAURINE {source="metacyc.compound"}
xref: pdb-ccd:TAU {source="pdb-ccd"}
xref: pubmed:10098958 {source="pubmed"}
xref: pubmed:10325611 {source="pubmed"}
xref: pubmed:10349454 {source="pubmed"}
xref: pubmed:10827156 {source="pubmed"}
xref: pubmed:11162030 {source="pubmed"}
xref: pubmed:11842876 {source="pubmed"}
xref: pubmed:11918831 {source="pubmed"}
xref: pubmed:11931837 {source="pubmed"}
xref: pubmed:12297216 {source="pubmed"}
xref: pubmed:12499349 {source="pubmed"}
xref: pubmed:12834252 {source="pubmed"}
xref: pubmed:14992292 {source="pubmed"}
xref: pubmed:15503229 {source="pubmed"}
xref: pubmed:15780050 {source="pubmed"}
xref: pubmed:15911239 {source="pubmed"}
xref: pubmed:16169526 {source="pubmed"}
xref: pubmed:16444816 {source="pubmed"}
xref: pubmed:16923232 {source="pubmed"}
xref: pubmed:17053427 {source="pubmed"}
xref: pubmed:17081118 {source="pubmed"}
xref: pubmed:17875433 {source="pubmed"}
xref: pubmed:17997039 {source="pubmed"}
xref: pubmed:18060526 {source="pubmed"}
xref: pubmed:18171928 {source="pubmed"}
xref: pubmed:19074966 {source="pubmed"}
xref: pubmed:19212411 {source="pubmed"}
xref: pubmed:19309105 {source="pubmed"}
xref: pubmed:19940987 {source="pubmed"}
xref: pubmed:2122710 {source="pubmed"}
xref: pubmed:21761941 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:2370482 {source="pubmed"}
xref: pubmed:24027187 {source="pubmed"}
xref: pubmed:2494044 {source="pubmed"}
xref: pubmed:27291853 {source="pubmed"}
xref: pubmed:27334436 {source="pubmed"}
xref: pubmed:27345710 {source="pubmed"}
xref: pubmed:27380030 {source="pubmed"}
xref: pubmed:27412799 {source="pubmed"}
xref: pubmed:27471162 {source="pubmed"}
xref: pubmed:27535560 {source="pubmed"}
xref: pubmed:3106924 {source="pubmed"}
xref: pubmed:3393260 {source="pubmed"}
xref: pubmed:6198473 {source="pubmed"}
xref: pubmed:7588651 {source="pubmed"}
xref: pubmed:8692051 {source="pubmed"}
xref: pubmed:8818047 {source="pubmed"}
xref: pubmed:9635063 {source="pubmed"}
xref: reaxys:1751215 {source="reaxys"}
xref: wikipedia.en:Taurine {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H7NO3S" xsd:string
property_value: chemrof:inchi_key_string "XOAAWQZATWQOTB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" xsd:string
property_value: chemrof:mass "125.149" xsd:decimal
property_value: chemrof:monoisotopic_mass "125.01466" xsd:decimal
property_value: chemrof:smiles_string "NCCS(=O)(=O)O" xsd:string

[Term]
id: CHEBI:15939
name: glycyrrhizinic acid
namespace: chebi_ontology
alt_id: CHEBI:24418
alt_id: CHEBI:5508
def: "A  triterpenoid saponin that is the  glucosiduronide derivative of 3β-hydroxy-11-oxoolean-12-en-30-oic acid." []
subset: 3:STAR
synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [chemidplus]
synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "Glycyrrhizic acid" RELATED [kegg.compound]
synonym: "Glycyrrhizin" RELATED [kegg.compound]
xref: cas:1405-86-3 {source="cas"}
xref: drugcentral:1325 {source="drugcentral"}
xref: hmdb:HMDB0029843 {source="hmdb"}
xref: kegg.compound:C02284 {source="kegg.compound"}
xref: lipidmaps:LMPR0106150013 {source="lipidmaps"}
xref: metacyc.compound:GLYCYRRHIZINATE {source="metacyc.compound"}
xref: pubmed:11282481 {source="pubmed"}
xref: pubmed:15013279 {source="pubmed"}
xref: pubmed:24497916 {source="pubmed"}
xref: reaxys:77922 {source="reaxys"}
xref: wikipedia.en:Glycyrrhizin {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H62O16" xsd:string
property_value: chemrof:inchi_key_string "LPLVUJXQOOQHMX-QWBHMCJMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" xsd:string
property_value: chemrof:mass "822.942" xsd:decimal
property_value: chemrof:monoisotopic_mass "822.40379" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:15940
name: nicotinic acid
namespace: chebi_ontology
alt_id: CHEBI:25538
alt_id: CHEBI:44319
alt_id: CHEBI:7559
def: "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group." []
subset: 3:STAR
synonym: "3-carboxylpyridine" RELATED [chemidplus]
synonym: "3-carboxypyridine" RELATED [nist]
synonym: "3-pyridinecarboxylic acid" RELATED [kegg.compound]
synonym: "3-Pyridylcarboxylic acid" RELATED [hmdb]
synonym: "acide nicotinique" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "acido nicotinico" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "acidum nicotinicum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "anti-pellagra vitamin" RELATED [nist]
synonym: "beta-pyridinecarboxylic acid" RELATED [chebi]
synonym: "m-pyridinecarboxylic acid" RELATED [nist]
synonym: "Niacin" RELATED [kegg.compound]
synonym: "niacin (b3)" RELATED []
synonym: "Niacor" RELATED BRAND:NAME [kegg.drug]
synonym: "Niaspan" RELATED BRAND:NAME [kegg.drug]
synonym: "NICOTINIC ACID" EXACT [PDBeChem]
synonym: "NICOTINIC ACID" RELATED [pdb-ccd]
synonym: "Nicotinic acid" EXACT [KEGG_COMPOUND]
synonym: "Nicotinic acid" RELATED [kegg.compound]
synonym: "nicotinic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "nicotinic acid" RELATED IUPAC:NAME [iupac]
synonym: "nicotinic acid" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Nicotinsaure" RELATED [chemidplus]
synonym: "Nikotinsaeure" RELATED [chebi]
synonym: "P.P. factor" RELATED [nist]
synonym: "pellagra preventive factor" RELATED [nist]
synonym: "PP factor" RELATED [nist]
synonym: "pyridine-3-carboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "pyridine-3-carboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "pyridine-beta-carboxylic acid" RELATED [nist]
synonym: "pyridine-carboxylique-3" RELATED [chemidplus]
synonym: "vitamin B3" RELATED [chebi]
xref: agr:IND607088605 {source="agr"}
xref: cas:59-67-6 {source="cas"}
xref: chemspider:913 {source="chemspider"}
xref: drugbank:DB00627 {source="drugbank"}
xref: drugcentral:2835 {source="drugcentral"}
xref: foodb.food:FDB001014 {source="foodb.food"}
xref: gmelin:3340 {source="gmelin"}
xref: hmdb:HMDB0001488 {source="hmdb"}
xref: kegg.compound:C00253 {source="kegg.compound"}
xref: kegg.drug:D00049 {source="kegg.drug"}
xref: knapsack:C00000208 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4676 {source="lincs.smallmolecule"}
xref: metacyc.compound:NIACINE {source="metacyc.compound"}
xref: pdb-ccd:NIO {source="pdb-ccd"}
xref: pubmed:10540864 {source="pubmed"}
xref: pubmed:113218 {source="pubmed"}
xref: pubmed:12563315 {source="pubmed"}
xref: pubmed:12789870 {source="pubmed"}
xref: pubmed:135660 {source="pubmed"}
xref: pubmed:14550884 {source="pubmed"}
xref: pubmed:15037193 {source="pubmed"}
xref: pubmed:15183629 {source="pubmed"}
xref: pubmed:15205990 {source="pubmed"}
xref: pubmed:15311728 {source="pubmed"}
xref: pubmed:15627518 {source="pubmed"}
xref: pubmed:15651982 {source="pubmed"}
xref: pubmed:16018787 {source="pubmed"}
xref: pubmed:16172771 {source="pubmed"}
xref: pubmed:16322787 {source="pubmed"}
xref: pubmed:16400392 {source="pubmed"}
xref: pubmed:16449845 {source="pubmed"}
xref: pubmed:16767301 {source="pubmed"}
xref: pubmed:16877271 {source="pubmed"}
xref: pubmed:16945375 {source="pubmed"}
xref: pubmed:18037924 {source="pubmed"}
xref: pubmed:182198 {source="pubmed"}
xref: pubmed:186078 {source="pubmed"}
xref: pubmed:18993152 {source="pubmed"}
xref: pubmed:18996527 {source="pubmed"}
xref: pubmed:19369827 {source="pubmed"}
xref: pubmed:19592242 {source="pubmed"}
xref: pubmed:19678716 {source="pubmed"}
xref: pubmed:19779335 {source="pubmed"}
xref: pubmed:20979384 {source="pubmed"}
xref: pubmed:21632263 {source="pubmed"}
xref: pubmed:22116693 {source="pubmed"}
xref: pubmed:22155410 {source="pubmed"}
xref: pubmed:22229411 {source="pubmed"}
xref: pubmed:22366213 {source="pubmed"}
xref: pubmed:22458880 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:24029555 {source="pubmed"}
xref: pubmed:24568240 {source="pubmed"}
xref: pubmed:24675661 {source="pubmed"}
xref: pubmed:24848081 {source="pubmed"}
xref: pubmed:24975217 {source="pubmed"}
xref: pubmed:25040591 {source="pubmed"}
xref: pubmed:25241762 {source="pubmed"}
xref: pubmed:25429652 {source="pubmed"}
xref: pubmed:32954525 {source="pubmed"}
xref: pubmed:33273654 {source="pubmed"}
xref: pubmed:33932650 {source="pubmed"}
xref: pubmed:34066686 {source="pubmed"}
xref: pubmed:34085526 {source="pubmed"}
xref: pubmed:34117670 {source="pubmed"}
xref: pubmed:4033386 {source="pubmed"}
xref: pubmed:4259917 {source="pubmed"}
xref: pubmed:582105 {source="pubmed"}
xref: pubmed:699281 {source="pubmed"}
xref: pubmed:7217784 {source="pubmed"}
xref: pubmed:7581845 {source="pubmed"}
xref: pubmed:8306147 {source="pubmed"}
xref: pubmed:8423912 {source="pubmed"}
xref: pubmed:8679452 {source="pubmed"}
xref: pubmed:9107536 {source="pubmed"}
xref: reaxys:109591 {source="reaxys"}
xref: wikipedia.en:Niacin {source="wikipedia.en"}
is_a: CHEBI:176839 ! vitamin B3
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H5NO2" xsd:string
property_value: chemrof:inchi_key_string "PVNIIMVLHYAWGP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" xsd:string
property_value: chemrof:mass "123.111" xsd:decimal
property_value: chemrof:monoisotopic_mass "123.03203" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1cccnc1" xsd:string

[Term]
id: CHEBI:15948
name: lycopene
namespace: chebi_ontology
alt_id: CHEBI:14541
alt_id: CHEBI:26367
alt_id: CHEBI:43789
alt_id: CHEBI:6596
def: "An acyclic carotene commonly obtained from tomatoes and other red fruits." []
subset: 3:STAR
synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [chebi]
synonym: "all-trans-lycopene" RELATED [chemidplus]
synonym: "all-trans-lycopene" RELATED [uniprot_ft]
synonym: "LYCOPENE" RELATED [pdb-ccd]
synonym: "Lycopene" RELATED [kegg.compound]
synonym: "psi,psi-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "psi,psi-carotene" RELATED IUPAC:NAME [iupac]
xref: cas:502-65-8 {source="cas"}
xref: drugcentral:4617 {source="drugcentral"}
xref: hmdb:HMDB0003000 {source="hmdb"}
xref: kegg.compound:C05432 {source="kegg.compound"}
xref: knapsack:C00000911 {source="knapsack"}
xref: lipidmaps:LMPR01070257 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-114 {source="metacyc.compound"}
xref: pdb-ccd:LYC {source="pdb-ccd"}
xref: pubmed:10443333 {source="pubmed"}
xref: pubmed:10493308 {source="pubmed"}
xref: pubmed:10620348 {source="pubmed"}
xref: pubmed:10720168 {source="pubmed"}
xref: pubmed:10837319 {source="pubmed"}
xref: pubmed:11117277 {source="pubmed"}
xref: pubmed:11137891 {source="pubmed"}
xref: pubmed:12239422 {source="pubmed"}
xref: pubmed:12726756 {source="pubmed"}
xref: pubmed:12792623 {source="pubmed"}
xref: pubmed:12910307 {source="pubmed"}
xref: pubmed:13129444 {source="pubmed"}
xref: pubmed:15054415 {source="pubmed"}
xref: pubmed:15065899 {source="pubmed"}
xref: pubmed:15341191 {source="pubmed"}
xref: pubmed:1550343 {source="pubmed"}
xref: pubmed:15830922 {source="pubmed"}
xref: pubmed:16194683 {source="pubmed"}
xref: pubmed:16549453 {source="pubmed"}
xref: pubmed:24397737 {source="pubmed"}
xref: pubmed:7616301 {source="pubmed"}
xref: pubmed:9100211 {source="pubmed"}
xref: reaxys:1730097 {source="reaxys"}
xref: wikipedia.en:Lycopene {source="wikipedia.en"}
is_a: CHEBI:23042 ! carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56" xsd:string
property_value: chemrof:inchi_key_string "OAIJSZIZWZSQBC-GYZMGTAESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string
property_value: chemrof:mass "536.888" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.4382" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)CCC=C(C)C" xsd:string

[Term]
id: CHEBI:15956
name: biotin
namespace: chebi_ontology
alt_id: CHEBI:13905
alt_id: CHEBI:22882
alt_id: CHEBI:22884
alt_id: CHEBI:3108
alt_id: CHEBI:41236
def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1<em>H</em>-thieno[3,4-<em>d</em>]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." []
subset: 3:STAR
synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [hmdb]
synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [hmdb]
synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [hmdb]
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "BIOTIN" RELATED [pdb-ccd]
synonym: "biotin" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "biotina" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "biotine" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "biotinum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [hmdb]
synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [hmdb]
synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [hmdb]
synonym: "Coenzyme R" RELATED [kegg.compound]
synonym: "D-(+)-biotin" RELATED [nist]
synonym: "D-Biotin" RELATED [kegg.compound]
synonym: "vitamin B7" RELATED [nist]
synonym: "Vitamin H" RELATED [kegg.compound]
xref: cas:58-85-5 {source="cas"}
xref: chemspider:149962 {source="chemspider"}
xref: drugbank:DB00121 {source="drugbank"}
xref: drugcentral:373 {source="drugcentral"}
xref: foodb.food:FDB014510 {source="foodb.food"}
xref: gmelin:1918703 {source="gmelin"}
xref: hmdb:HMDB0000030 {source="hmdb"}
xref: kegg.compound:C00120 {source="kegg.compound"}
xref: kegg.drug:D00029 {source="kegg.drug"}
xref: knapsack:C00000756 {source="knapsack"}
xref: lincs.smallmolecule:LSM-3994 {source="lincs.smallmolecule"}
xref: metacyc.compound:BIOTIN {source="metacyc.compound"}
xref: pdb-ccd:BTN {source="pdb-ccd"}
xref: pmc:PMC8089577 {source="pmc"}
xref: pubmed:10064317 {source="pubmed"}
xref: pubmed:10215065 {source="pubmed"}
xref: pubmed:10577274 {source="pubmed"}
xref: pubmed:11435506 {source="pubmed"}
xref: pubmed:11481419 {source="pubmed"}
xref: pubmed:11800048 {source="pubmed"}
xref: pubmed:12055344 {source="pubmed"}
xref: pubmed:12070309 {source="pubmed"}
xref: pubmed:12603856 {source="pubmed"}
xref: pubmed:12803839 {source="pubmed"}
xref: pubmed:15012185 {source="pubmed"}
xref: pubmed:15202718 {source="pubmed"}
xref: pubmed:15272000 {source="pubmed"}
xref: pubmed:15690449 {source="pubmed"}
xref: pubmed:15863846 {source="pubmed"}
xref: pubmed:15899401 {source="pubmed"}
xref: pubmed:15992684 {source="pubmed"}
xref: pubmed:16011464 {source="pubmed"}
xref: pubmed:16195795 {source="pubmed"}
xref: pubmed:16419467 {source="pubmed"}
xref: pubmed:16676358 {source="pubmed"}
xref: pubmed:16677798 {source="pubmed"}
xref: pubmed:16704206 {source="pubmed"}
xref: pubmed:16769720 {source="pubmed"}
xref: pubmed:17297119 {source="pubmed"}
xref: pubmed:1814646 {source="pubmed"}
xref: pubmed:18202531 {source="pubmed"}
xref: pubmed:18452485 {source="pubmed"}
xref: pubmed:18509457 {source="pubmed"}
xref: pubmed:19212411 {source="pubmed"}
xref: pubmed:19319844 {source="pubmed"}
xref: pubmed:19727438 {source="pubmed"}
xref: pubmed:19928962 {source="pubmed"}
xref: pubmed:20967359 {source="pubmed"}
xref: pubmed:20974274 {source="pubmed"}
xref: pubmed:2100006 {source="pubmed"}
xref: pubmed:21248194 {source="pubmed"}
xref: pubmed:21356565 {source="pubmed"}
xref: pubmed:21373679 {source="pubmed"}
xref: pubmed:21596550 {source="pubmed"}
xref: pubmed:21871906 {source="pubmed"}
xref: pubmed:25515858 {source="pubmed"}
xref: pubmed:33346513 {source="pubmed"}
xref: pubmed:33461365 {source="pubmed"}
xref: pubmed:34077272 {source="pubmed"}
xref: pubmed:8333586 {source="pubmed"}
xref: pubmed:8750932 {source="pubmed"}
xref: pubmed:9022537 {source="pubmed"}
xref: pubmed:9038855 {source="pubmed"}
xref: pubmed:9094878 {source="pubmed"}
xref: pubmed:9164991 {source="pubmed"}
xref: pubmed:9176832 {source="pubmed"}
xref: pubmed:9371938 {source="pubmed"}
xref: pubmed:9416479 {source="pubmed"}
xref: reaxys:86838 {source="reaxys"}
xref: wikipedia.en:Biotin {source="wikipedia.en"}
is_a: CHEBI:176841 ! vitamin B7
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16N2O3S" xsd:string
property_value: chemrof:inchi_key_string "YBJHBAHKTGYVGT-ZKWXMUAHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" xsd:string
property_value: chemrof:mass "244.316" xsd:decimal
property_value: chemrof:monoisotopic_mass "244.08816" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CS[C@@H](CCCCC(=O)O)[C@@]1([H])NC(=O)N2" xsd:string

[Term]
id: CHEBI:16024
name: D-mannose
namespace: chebi_ontology
alt_id: CHEBI:12999
alt_id: CHEBI:21057
def: "A mannose with <small>D</small>-configuration." []
subset: 3:STAR
synonym: "D-manno-hexose" EXACT IUPAC:NAME [IUPAC]
synonym: "D-manno-hexose" RELATED IUPAC:NAME [iupac]
synonym: "D-mannose" EXACT IUPAC:NAME [IUPAC]
synonym: "D-mannose" RELATED IUPAC:NAME [iupac]
is_a: CHEBI:37684 ! mannose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal

[Term]
id: CHEBI:16038
name: phosphatidylethanolamine
namespace: chebi_ontology
alt_id: CHEBI:12701
alt_id: CHEBI:14803
alt_id: CHEBI:26030
alt_id: CHEBI:26031
alt_id: CHEBI:7661
alt_id: CHEBI:8129
def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine." []
subset: 3:STAR
synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [kegg.compound]
synonym: "(3-Phosphatidyl)ethanolamine" RELATED [kegg.compound]
synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [lipidmaps]
synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [kegg.compound]
synonym: "Cephalin" RELATED [kegg.compound]
synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [kegg.compound]
synonym: "PE" RELATED [chebi]
synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC:NAME [IUPAC]
synonym: "phosphatidyl(amino)ethanols" RELATED IUPAC:NAME [iupac]
synonym: "Phosphatidylethanolamine" RELATED [kegg.compound]
synonym: "phosphatidylethanolamines" EXACT IUPAC:NAME [IUPAC]
synonym: "phosphatidylethanolamines" RELATED [chebi]
synonym: "phosphatidylethanolamines" RELATED IUPAC:NAME [iupac]
synonym: "PtdEtn" RELATED [chebi]
xref: drugbank:DB04327 {source="drugbank"}
xref: hmdb:HMDB0060501 {source="hmdb"}
xref: kegg.compound:C00350 {source="kegg.compound"}
xref: lipidmaps:LMGP02010000 {source="lipidmaps"}
xref: pubmed:10540156 {source="pubmed"}
xref: pubmed:11042504 {source="pubmed"}
xref: pubmed:11159918 {source="pubmed"}
xref: pubmed:11829744 {source="pubmed"}
xref: pubmed:12139474 {source="pubmed"}
xref: pubmed:15653902 {source="pubmed"}
xref: pubmed:16037249 {source="pubmed"}
xref: pubmed:16303767 {source="pubmed"}
xref: pubmed:16620109 {source="pubmed"}
xref: pubmed:18034796 {source="pubmed"}
xref: pubmed:18259190 {source="pubmed"}
xref: pubmed:18398168 {source="pubmed"}
xref: pubmed:18462396 {source="pubmed"}
xref: pubmed:18570887 {source="pubmed"}
xref: pubmed:18957134 {source="pubmed"}
xref: pubmed:19393163 {source="pubmed"}
xref: pubmed:23354482 {source="pubmed"}
xref: pubmed:23369752 {source="pubmed"}
xref: pubmed:23543734 {source="pubmed"}
xref: pubmed:3196084 {source="pubmed"}
xref: pubmed:7980848 {source="pubmed"}
xref: wikipedia.en:Phosphatidylethanolamine {source="wikipedia.en"}
is_a: CHEBI:16247 ! phospholipid
is_a: CHEBI:190516 ! organic phosphate compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H12NO8PR2" xsd:string
property_value: chemrof:mass "269.146" xsd:decimal
property_value: chemrof:monoisotopic_mass "269.03005" xsd:decimal
property_value: chemrof:smiles_string "[1*]C(=O)OCC(COP(=O)(O)OCCN)OC([2*])=O" xsd:string

[Term]
id: CHEBI:16104
name: 3-(2-hydroxyphenyl)propanoic acid
namespace: chebi_ontology
alt_id: CHEBI:1422
alt_id: CHEBI:19921
alt_id: CHEBI:19922
def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group." []
subset: 3:STAR
synonym: "2-hydroxybenzenepropanoic acid" RELATED [chemidplus]
synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(2-hydroxyphenyl)propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [kegg.compound]
synonym: "3-(2-hydroxyphenyl)propionic acid" RELATED [metacyc.compound]
synonym: "3-(o-hydroxyphenyl) propionic acid" RELATED [metacyc.compound]
synonym: "melilotic acid" RELATED [chebi]
synonym: "o-Hydroxyphenylpropionic acid" RELATED [chemidplus]
xref: cas:495-78-3 {source="cas"}
xref: kegg.compound:C01198 {source="kegg.compound"}
xref: knapsack:C00002756 {source="knapsack"}
xref: metacyc.compound:MELILOTATE {source="metacyc.compound"}
xref: pubmed:14243380 {source="pubmed"}
xref: pubmed:14269315 {source="pubmed"}
xref: pubmed:4192639 {source="pubmed"}
xref: pubmed:7483862 {source="pubmed"}
xref: pubmed:7839702 {source="pubmed"}
xref: reaxys:1681601 {source="reaxys"}
xref: umbbd.compound:c0398 {source="umbbd.compound"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O3" xsd:string
property_value: chemrof:inchi_key_string "CJBDUOMQLFKVQC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)" xsd:string
property_value: chemrof:mass "166.176" xsd:decimal
property_value: chemrof:monoisotopic_mass "166.06299" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CCc1ccccc1O" xsd:string

[Term]
id: CHEBI:16112
name: chlorogenic acid
namespace: chebi_ontology
alt_id: CHEBI:13972
alt_id: CHEBI:23145
alt_id: CHEBI:3625
def: "A cinnamate ester obtained by formal condensation of the carboxy group of <em>trans</em>-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin." []
subset: 3:STAR
synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" RELATED [chemidplus]
synonym: "3-Caffeoylquinic acid" RELATED [chemidplus]
synonym: "3-O-Caffeoylquinic acid" RELATED [chemidplus]
synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" RELATED [chemidplus]
synonym: "[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [chebi]
synonym: "Caffeoyl quinic acid" RELATED [kegg.compound]
synonym: "Chlorogenate" RELATED [kegg.compound]
synonym: "Chlorogenic acid" RELATED [kegg.compound]
synonym: "edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [kegg.compound]
xref: cas:327-97-9 {source="cas"}
xref: hmdb:HMDB0003164 {source="hmdb"}
xref: kegg.compound:C00852 {source="kegg.compound"}
xref: knapsack:C00002724 {source="knapsack"}
xref: metacyc.compound:CAFFEOYLQUINATE {source="metacyc.compound"}
xref: pubmed:16507475 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:2017157 {source="reaxys"}
xref: wikipedia.en:Chlorogenic_acid {source="wikipedia.en"}
is_a: CHEBI:36281 ! caffeic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H18O9" xsd:string
property_value: chemrof:inchi_key_string "CWVRJTMFETXNAD-JUHZACGLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" xsd:string
property_value: chemrof:mass "354.311" xsd:decimal
property_value: chemrof:monoisotopic_mass "354.09508" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:16113
name: cholesterol
namespace: chebi_ontology
alt_id: CHEBI:13982
alt_id: CHEBI:23204
alt_id: CHEBI:3659
alt_id: CHEBI:41564
def: "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3β-hydroxy group." []
subset: 3:STAR
synonym: "(3beta,14beta,17alpha)-cholest-5-en-3-ol" RELATED [iupac]
synonym: "Cholest-5-en-3beta-ol" EXACT [KEGG_COMPOUND]
synonym: "Cholest-5-en-3beta-ol" RELATED [kegg.compound]
synonym: "cholest-5-en-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "cholest-5-en-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "Cholesterin" RELATED [nist]
synonym: "CHOLESTEROL" RELATED [pdb-ccd]
synonym: "Cholesterol" RELATED [kegg.compound]
synonym: "cholesterol" RELATED [uniprot_ft]
xref: cas:57-88-5 {source="cas"}
xref: drugbank:DB04540 {source="drugbank"}
xref: gmelin:550297 {source="gmelin"}
xref: hmdb:HMDB0000067 {source="hmdb"}
xref: kegg.compound:C00187 {source="kegg.compound"}
xref: kegg.drug:D00040 {source="kegg.drug"}
xref: knapsack:C00003648 {source="knapsack"}
xref: lipidmaps:LMST01010001 {source="lipidmaps"}
xref: metacyc.compound:CHOLESTEROL {source="metacyc.compound"}
xref: pdb-ccd:CLR {source="pdb-ccd"}
xref: pubmed:10901445 {source="pubmed"}
xref: pubmed:11412894 {source="pubmed"}
xref: pubmed:16341241 {source="pubmed"}
xref: pubmed:24287311 {source="pubmed"}
xref: pubmed:25308664 {source="pubmed"}
xref: pubmed:25451949 {source="pubmed"}
xref: pubmed:25522988 {source="pubmed"}
xref: pubmed:25658343 {source="pubmed"}
xref: pubmed:25977713 {source="pubmed"}
xref: pubmed:4696527 {source="pubmed"}
xref: pubmed:8838010 {source="pubmed"}
xref: reaxys:2060565 {source="reaxys"}
xref: wikipedia.en:Cholesterol {source="wikipedia.en"}
is_a: CHEBI:15889 ! sterol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H46O" xsd:string
property_value: chemrof:inchi_key_string "HVYWMOMLDIMFJA-DPAQBDIFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string
property_value: chemrof:mass "386.664" xsd:decimal
property_value: chemrof:monoisotopic_mass "386.35487" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C" xsd:string

[Term]
id: CHEBI:16119
name: shikimic acid
namespace: chebi_ontology
alt_id: CHEBI:26662
alt_id: CHEBI:26664
alt_id: CHEBI:45740
alt_id: CHEBI:9133
def: "A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3<i>R</i>,4<i>S</i>,5<i>R</i> stereoisomer). It is an intermediate metabolite in plants and microorganisms." []
subset: 3:STAR
synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [kegg.compound]
synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [chemidplus]
synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [nist]
synonym: "L-shikimic acid" RELATED [chebi]
synonym: "Shikimate" RELATED [kegg.compound]
synonym: "Shikimic acid" RELATED [kegg.compound]
xref: cas:138-59-0 {source="cas"}
xref: hmdb:HMDB0003070 {source="hmdb"}
xref: kegg.compound:C00493 {source="kegg.compound"}
xref: knapsack:C00001203 {source="knapsack"}
xref: pdb-ccd:SKM {source="pdb-ccd"}
xref: pubmed:24190737 {source="pubmed"}
xref: pubmed:24628944 {source="pubmed"}
xref: pubmed:24783849 {source="pubmed"}
xref: pubmed:24836188 {source="pubmed"}
xref: pubmed:24894540 {source="pubmed"}
xref: pubmed:24981409 {source="pubmed"}
xref: reaxys:2210055 {source="reaxys"}
xref: wikipedia.en:Shikimic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H10O5" xsd:string
property_value: chemrof:inchi_key_string "JXOHGGNKMLTUBP-HSUXUTPPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1" xsd:string
property_value: chemrof:mass "174.152" xsd:decimal
property_value: chemrof:monoisotopic_mass "174.05282" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1" xsd:string

[Term]
id: CHEBI:16164
name: pyrogallol
namespace: chebi_ontology
alt_id: CHEBI:11135
alt_id: CHEBI:14985
alt_id: CHEBI:22708
alt_id: CHEBI:45264
alt_id: CHEBI:482
def: "A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3." []
subset: 3:STAR
synonym: "1,2,3-Benzenetriol" RELATED [kegg.compound]
synonym: "1,2,3-Trihydroxybenzene" RELATED [kegg.compound]
synonym: "1,2,3-trihydroxybenzene" RELATED [uniprot_ft]
synonym: "benzene-1,2,3-triol" EXACT [ChEBI]
synonym: "benzene-1,2,3-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "benzene-1,2,3-triol" RELATED IUPAC:NAME [iupac]
synonym: "benzene-1,2,3-triol" RELATED [chebi]
synonym: "Pyrogallic acid" RELATED [kegg.compound]
synonym: "Pyrogallol" RELATED [kegg.compound]
xref: cas:87-66-1 {source="cas"}
xref: hmdb:HMDB0013674 {source="hmdb"}
xref: kegg.compound:C01108 {source="kegg.compound"}
xref: knapsack:C00002670 {source="knapsack"}
xref: metacyc.compound:PYROGALLOL {source="metacyc.compound"}
xref: pubmed:10427737 {source="pubmed"}
xref: pubmed:18506365 {source="pubmed"}
xref: pubmed:18760383 {source="pubmed"}
xref: pubmed:19948158 {source="pubmed"}
xref: pubmed:24415452 {source="pubmed"}
xref: pubmed:24458986 {source="pubmed"}
xref: reaxys:907431 {source="reaxys"}
xref: umbbd.compound:c0025 {source="umbbd.compound"}
xref: wikipedia.en:Pyrogallol {source="wikipedia.en"}
is_a: CHEBI:22707 ! benzenetriol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O3" xsd:string
property_value: chemrof:inchi_key_string "WQGWDDDVZFFDIG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" xsd:string
property_value: chemrof:mass "126.111" xsd:decimal
property_value: chemrof:monoisotopic_mass "126.03169" xsd:decimal
property_value: chemrof:smiles_string "Oc1cccc(O)c1O" xsd:string

[Term]
id: CHEBI:16196
name: oleic acid
namespace: chebi_ontology
alt_id: CHEBI:104361
alt_id: CHEBI:25664
alt_id: CHEBI:44741
alt_id: CHEBI:7741
def: "An octadec-9-enoic acid in which the double bond at C-9 has <i>Z</i> (<i>cis</i>) stereochemistry." []
subset: 3:STAR
synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9Z)-octadec-9-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9Z)-Octadecenoic acid" RELATED [kegg.compound]
synonym: "(Z)-Octadec-9-enoic acid" RELATED [kegg.compound]
synonym: "18:1 n-9" RELATED [chebi]
synonym: "18:1Delta9cis" RELATED [chebi]
synonym: "C18:1 n-9" RELATED [chebi]
synonym: "cis-9-octadecenoic acid" RELATED [nist]
synonym: "cis-Delta(9)-octadecenoic acid" RELATED [chemidplus]
synonym: "cis-oleic acid" RELATED [chebi]
synonym: "FA 18:1" RELATED [chebi]
synonym: "Octadec-9-enoic acid" EXACT [ChEMBL]
synonym: "Octadec-9-enoic acid" RELATED [chembl]
synonym: "Oelsaeure" RELATED [chebi]
synonym: "Oleate" RELATED [kegg.compound]
synonym: "OLEIC ACID" RELATED [pdb-ccd]
synonym: "Oleic acid" RELATED [kegg.compound]
xref: cas:112-80-1 {source="cas"}
xref: drugbank:DB04224 {source="drugbank"}
xref: drugcentral:3400 {source="drugcentral"}
xref: ecmdb:ECMDB21348 {source="ecmdb"}
xref: gmelin:109551 {source="gmelin"}
xref: gmelin:57556 {source="gmelin"}
xref: hmdb:HMDB0000207 {source="hmdb"}
xref: kegg.compound:C00712 {source="kegg.compound"}
xref: kegg.drug:D02315 {source="kegg.drug"}
xref: knapsack:C00001232 {source="knapsack"}
xref: lipidmaps:LMFA01030002 {source="lipidmaps"}
xref: pdb-ccd:OLA {source="pdb-ccd"}
xref: pubmed:11304127 {source="pubmed"}
xref: pubmed:15325315 {source="pubmed"}
xref: pubmed:15723125 {source="pubmed"}
xref: pubmed:18772370 {source="pubmed"}
xref: pubmed:19761868 {source="pubmed"}
xref: pubmed:23844805 {source="pubmed"}
xref: pubmed:24819471 {source="pubmed"}
xref: pubmed:25584012 {source="pubmed"}
xref: pubmed:25794012 {source="pubmed"}
xref: pubmed:5332408 {source="pubmed"}
xref: pubmed:6205897 {source="pubmed"}
xref: reaxys:1726542 {source="reaxys"}
xref: wikipedia.en:Oleic_acid {source="wikipedia.en"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H34O2" xsd:string
property_value: chemrof:inchi_key_string "ZQPPMHVWECSIRJ-KTKRTIGZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" xsd:string
property_value: chemrof:mass "282.468" xsd:decimal
property_value: chemrof:monoisotopic_mass "282.25588" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC/C=CCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:16204
name: phloroglucinol
namespace: chebi_ontology
alt_id: CHEBI:11159
alt_id: CHEBI:14788
alt_id: CHEBI:22710
alt_id: CHEBI:8114
def: "A benzenetriol with hydroxy groups at position 1, 3 and 5." []
subset: 3:STAR
synonym: "1,3,5-Benzenetriol" RELATED [kegg.compound]
synonym: "1,3,5-Trihydroxybenzene" RELATED [kegg.compound]
synonym: "1,3,5-trihydroxybenzene" RELATED [uniprot_ft]
synonym: "benzene-1,3,5-triol" EXACT [ChEBI]
synonym: "benzene-1,3,5-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "benzene-1,3,5-triol" RELATED IUPAC:NAME [iupac]
synonym: "benzene-1,3,5-triol" RELATED [chebi]
synonym: "Phloroglucinol" RELATED [kegg.compound]
synonym: "s-Trihydroxybenzene" RELATED [chemidplus]
xref: cas:108-73-6 {source="cas"}
xref: drugcentral:2153 {source="drugcentral"}
xref: hmdb:HMDB0013675 {source="hmdb"}
xref: kegg.compound:C02183 {source="kegg.compound"}
xref: kegg.drug:D00152 {source="kegg.drug"}
xref: knapsack:C00002665 {source="knapsack"}
xref: metacyc.compound:CPD-16 {source="metacyc.compound"}
xref: pubmed:25456733 {source="pubmed"}
xref: pubmed:25640118 {source="pubmed"}
xref: reaxys:1341907 {source="reaxys"}
xref: umbbd.compound:c0026 {source="umbbd.compound"}
xref: wikipedia.en:Phloroglucinol {source="wikipedia.en"}
is_a: CHEBI:71222 ! phlorotannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O3" xsd:string
property_value: chemrof:inchi_key_string "QCDYQQDYXPDABM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" xsd:string
property_value: chemrof:mass "126.111" xsd:decimal
property_value: chemrof:monoisotopic_mass "126.03169" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)cc(O)c1" xsd:string

[Term]
id: CHEBI:16226
name: limonin
namespace: chebi_ontology
alt_id: CHEBI:14509
alt_id: CHEBI:14511
alt_id: CHEBI:25042
alt_id: CHEBI:6467
subset: 3:STAR
synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC:NAME [IUPAC]
synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" RELATED IUPAC:NAME [iupac]
synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [chemidplus]
synonym: "Citrolimonin" RELATED [chemidplus]
synonym: "Dictamnolactone" RELATED [chemidplus]
synonym: "Evodia fruit" RELATED BRAND:NAME [kegg.drug]
synonym: "Evodin" RELATED [kegg.compound]
synonym: "Limonin" RELATED [kegg.compound]
synonym: "limonin" RELATED [uniprot_ft]
synonym: "Limonoate D-ring-lactone" RELATED [kegg.compound]
synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [chebi]
synonym: "Limonoic acid, di-delta-lactone" RELATED [chemidplus]
synonym: "Obaculactone" RELATED [chemidplus]
xref: agr:IND44319571 {source="agr"}
xref: cas:1180-71-8 {source="cas"}
xref: kegg.compound:C03514 {source="kegg.compound"}
xref: kegg.compound:C16717 {source="kegg.compound"}
xref: kegg.drug:D00173 {source="kegg.drug"}
xref: knapsack:C00003719 {source="knapsack"}
xref: pubmed:19782062 {source="pubmed"}
xref: pubmed:21338095 {source="pubmed"}
xref: pubmed:22907263 {source="pubmed"}
xref: pubmed:22999474 {source="pubmed"}
xref: wikipedia.en:Limonin {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C26H30O8" xsd:string
property_value: chemrof:inchi_key_string "KBDSLGBFQAGHBE-MSGMIQHVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" xsd:string
property_value: chemrof:mass "470.518" xsd:decimal
property_value: chemrof:monoisotopic_mass "470.19407" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)O[C@@]3([H])CC(=O)OC[C@@]213" xsd:string

[Term]
id: CHEBI:16243
name: quercetin
namespace: chebi_ontology
alt_id: CHEBI:11704
alt_id: CHEBI:14991
alt_id: CHEBI:26472
alt_id: CHEBI:45280
alt_id: CHEBI:8696
def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3,3',4',5,7-pentahydroxyflavone" RELATED [chebi]
synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [pdb-ccd]
synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [kegg.compound]
synonym: "Quercetin" RELATED [kegg.compound]
synonym: "sophoretin" RELATED [chebi]
synonym: "xanthaurine" RELATED [chebi]
xref: cas:117-39-5 {source="cas"}
xref: drugbank:DB04216 {source="drugbank"}
xref: drugcentral:3514 {source="drugcentral"}
xref: foodb.food:FDB011904 {source="foodb.food"}
xref: gmelin:579210 {source="gmelin"}
xref: hmdb:HMDB0005794 {source="hmdb"}
xref: kegg.compound:C00389 {source="kegg.compound"}
xref: knapsack:C00004631 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4199 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110004 {source="lipidmaps"}
xref: metacyc.compound:CPD-520 {source="metacyc.compound"}
xref: patent:KR20120121684 {source="patent"}
xref: patent:US2013012577 {source="patent"}
xref: pdb-ccd:QUE {source="pdb-ccd"}
xref: pubmed:16226777 {source="pubmed"}
xref: pubmed:17015250 {source="pubmed"}
xref: pubmed:17135030 {source="pubmed"}
xref: pubmed:17426744 {source="pubmed"}
xref: pubmed:18096136 {source="pubmed"}
xref: pubmed:18484521 {source="pubmed"}
xref: pubmed:18549926 {source="pubmed"}
xref: pubmed:18564899 {source="pubmed"}
xref: pubmed:18579649 {source="pubmed"}
xref: pubmed:18785622 {source="pubmed"}
xref: pubmed:19043800 {source="pubmed"}
xref: pubmed:19461927 {source="pubmed"}
xref: pubmed:22920589 {source="pubmed"}
xref: pubmed:23342112 {source="pubmed"}
xref: pubmed:23359794 {source="pubmed"}
xref: pubmed:27565033 {source="pubmed"}
xref: pubmed:27589790 {source="pubmed"}
xref: pubmed:27591927 {source="pubmed"}
xref: pubmed:27704720 {source="pubmed"}
xref: reaxys:317313 {source="reaxys"}
xref: wikipedia.en:Quercetin {source="wikipedia.en"}
is_a: CHEBI:28802 ! flavonols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O7" xsd:string
property_value: chemrof:inchi_key_string "REFJWTPEDVJJIY-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" xsd:string
property_value: chemrof:mass "302.238" xsd:decimal
property_value: chemrof:monoisotopic_mass "302.04265" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:16247
name: phospholipid
namespace: chebi_ontology
alt_id: CHEBI:14816
alt_id: CHEBI:26063
alt_id: CHEBI:8150
def: "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides." []
subset: 3:STAR
synonym: "a phospholipid derivative" RELATED [uniprot_ft]
synonym: "Phospholipid" RELATED [kegg.compound]
synonym: "phospholipids" RELATED [chebi]
xref: kegg.compound:C00865 {source="kegg.compound"}
is_a: CHEBI:18059 ! lipid

[Term]
id: CHEBI:16261
name: chitosan
namespace: chebi_ontology
alt_id: CHEBI:13964
alt_id: CHEBI:3599
def: "An aminoglycan consisting of β-(1→4)-linked <small>D</small>-glucosamine residues." []
subset: 3:STAR
synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" RELATED IUPAC:NAME [iupac]
synonym: "[4)-beta-D-GlcpN(1->]n" RELATED [iupac]
synonym: "beta-1,4-Poly-D-glucosamine" RELATED [kegg.compound]
synonym: "Chitosan" RELATED [kegg.compound]
synonym: "Deacetylchitin" RELATED [chemidplus]
synonym: "poliglusam" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
xref: cas:9012-76-4 {source="cas"}
xref: drugbank:DB14155 {source="drugbank"}
xref: foodb.food:FDB015634 {source="foodb.food"}
xref: hmdb:HMDB0003404 {source="hmdb"}
xref: kegg.compound:C00734 {source="kegg.compound"}
xref: kegg.glycan:G10536 {source="kegg.glycan"}
xref: metacyc.compound:Chitosan {source="metacyc.compound"}
xref: pesticides:chitosan {source="pesticides"}
xref: pubmed:33208634 {source="pubmed"}
xref: pubmed:34885715 {source="pubmed"}
xref: pubmed:36076877 {source="pubmed"}
xref: pubmed:36191784 {source="pubmed"}
xref: pubmed:36315326 {source="pubmed"}
xref: pubmed:36362923 {source="pubmed"}
xref: pubmed:36431043 {source="pubmed"}
xref: pubmed:36437390 {source="pubmed"}
xref: pubmed:36449553 {source="pubmed"}
xref: pubmed:36501559 {source="pubmed"}
xref: pubmed:36547302 {source="pubmed"}
xref: pubmed:36547931 {source="pubmed"}
xref: wikipedia.en:Chitosan {source="wikipedia.en"}
is_a: CDNO:0000032 ! high molecular weight dietary fibre
is_a: CDNO:0000035 ! viscous dietary fibre
is_a: CDNO:0000038 ! soluble dietary fibre precipitate (SDFP)
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C6H11NO4)n.H2O" xsd:string
property_value: chemrof:inchi_key_string "MSWZFWKMSRAUBD-QZABAPFNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" xsd:string
property_value: chemrof:mass "179.172" xsd:decimal
property_value: chemrof:monoisotopic_mass "179.07937" xsd:decimal
property_value: chemrof:smiles_string "[H]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N" xsd:string

[Term]
id: CHEBI:16374
name: menaquinone
namespace: chebi_ontology
alt_id: CHEBI:14582
alt_id: CHEBI:25184
alt_id: CHEBI:6749
def: "Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position." []
subset: 3:STAR
synonym: "a menaquinone" RELATED [uniprot_ft]
synonym: "Menaquinone" RELATED [kegg.compound]
synonym: "menaquinone-n" RELATED [chebi]
synonym: "Menatetrenone" RELATED [kegg.compound]
synonym: "MK-n" RELATED [chebi]
synonym: "vitamin K2" RELATED [chemidplus]
xref: cas:11032-49-8 {source="cas"}
xref: kegg.compound:C00828 {source="kegg.compound"}
xref: wikipedia.en:Vitamin_K2 {source="wikipedia.en"}
is_a: CHEBI:28384 ! vitamin K
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C5H8)n.C11H8O2" xsd:string
property_value: chemrof:inchi_key_string "ABSPRNADVQNDOU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3" xsd:string
property_value: chemrof:mass "240.302" xsd:decimal
property_value: chemrof:monoisotopic_mass "240.11503" xsd:decimal
property_value: chemrof:smiles_string "[H]C/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O" xsd:string

[Term]
id: CHEBI:16382
name: iodide
namespace: chebi_ontology
alt_id: CHEBI:14460
alt_id: CHEBI:49698
alt_id: CHEBI:5946
subset: 3:STAR
synonym: "I(-)" RELATED [iupac]
synonym: "I-" RELATED [kegg.compound]
synonym: "Iodide" EXACT [KEGG_COMPOUND]
synonym: "Iodide" RELATED [kegg.compound]
synonym: "iodide" EXACT IUPAC:NAME [IUPAC]
synonym: "iodide" RELATED [uniprot_ft]
synonym: "iodide" RELATED IUPAC:NAME [iupac]
synonym: "IODIDE ION" RELATED [pdb-ccd]
synonym: "iodide(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "iodide(1-)" RELATED IUPAC:NAME [iupac]
synonym: "iodine anion" RELATED [nist]
xref: beilstein:3587184 {source="beilstein"}
xref: cas:20461-54-5 {source="cas"}
xref: gmelin:14912 {source="gmelin"}
xref: kegg.compound:C00708 {source="kegg.compound"}
xref: pdb-ccd:IOD {source="pdb-ccd"}
is_a: CDNO:0000025 ! dietary iodine
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "I" xsd:string
property_value: chemrof:inchi_key_string "XMBWDFGMSWQBCA-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/HI/h1H/p-1" xsd:string
property_value: chemrof:mass "126.904" xsd:decimal
property_value: chemrof:monoisotopic_mass "126.90502" xsd:decimal
property_value: chemrof:smiles_string "[I-]" xsd:string

[Term]
id: CHEBI:16388
name: 4-hydroxymandelic acid
namespace: chebi_ontology
alt_id: CHEBI:1869
alt_id: CHEBI:20410
def: "A 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4." []
subset: 3:STAR
synonym: "4-Hydroxymandelic acid" RELATED [kegg.compound]
synonym: "4-hydroxymandelic acid" RELATED [chemidplus]
synonym: "4-hydroxymandelic acid" RELATED [chebi]
synonym: "4-hydroxyphenylglycolic acid" RELATED [chemidplus]
synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "hydroxy(4-hydroxyphenyl)acetic acid" RELATED IUPAC:NAME [iupac]
xref: cas:1198-84-1 {source="cas"}
xref: gmelin:486823 {source="gmelin"}
xref: hmdb:HMDB0000822 {source="hmdb"}
xref: kegg.compound:C11527 {source="kegg.compound"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:2365374 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O4" xsd:string
property_value: chemrof:inchi_key_string "YHXHKYRQLYQUIH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)" xsd:string
property_value: chemrof:mass "168.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "168.04226" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C(O)c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:16433
name: trans-caffeic acid
namespace: chebi_ontology
alt_id: CHEBI:11691
alt_id: CHEBI:11692
alt_id: CHEBI:12870
alt_id: CHEBI:1379
alt_id: CHEBI:19877
alt_id: CHEBI:41964
def: "The <i>trans</i>-isomer of caffeic acid." []
subset: 3:STAR
synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [kegg.compound]
synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [chebi]
synonym: "3,4-Dihydroxycinnamic acid" RELATED [kegg.compound]
synonym: "CAFFEIC ACID" RELATED [pdb-ccd]
synonym: "Caffeic acid" RELATED [kegg.compound]
synonym: "trans-Caffeate" RELATED [kegg.compound]
synonym: "trans-caffeate" RELATED [chebi]
xref: cas:331-39-5 {source="cas"}
xref: cas:501-16-6 {source="cas"}
xref: hmdb:HMDB0001964 {source="hmdb"}
xref: kegg.compound:C01197 {source="kegg.compound"}
xref: kegg.compound:C01481 {source="kegg.compound"}
xref: knapsack:C00000615 {source="knapsack"}
xref: pdb-ccd:DHC {source="pdb-ccd"}
xref: pubmed:21503726 {source="pubmed"}
xref: reaxys:1954563 {source="reaxys"}
xref: wikipedia.en:Caffeic_acid {source="wikipedia.en"}
is_a: CHEBI:36281 ! caffeic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O4" xsd:string
property_value: chemrof:inchi_key_string "QAIPRVGONGVQAS-DUXPYHPUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" xsd:string
property_value: chemrof:mass "180.159" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.04226" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)/C=C/c1ccc(O)c(O)c1" xsd:string

[Term]
id: CHEBI:16449
name: alanine
namespace: chebi_ontology
alt_id: CHEBI:13748
alt_id: CHEBI:22277
alt_id: CHEBI:2539
def: "An α-amino acid that consists of propionic acid bearing an amino substituent at position 2." []
subset: 3:STAR
synonym: "2-Aminopropanoic acid" EXACT [KEGG_COMPOUND]
synonym: "2-Aminopropanoic acid" RELATED [kegg.compound]
synonym: "2-aminopropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-aminopropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Aminopropionic acid" RELATED [kegg.compound]
synonym: "A" RELATED [chebi]
synonym: "ALA" RELATED [chebi]
synonym: "Alanin" RELATED [chebi]
synonym: "alanina" RELATED [chebi]
synonym: "Alanine" EXACT [KEGG_COMPOUND]
synonym: "Alanine" RELATED [kegg.compound]
synonym: "alanine" EXACT IUPAC:NAME [IUPAC]
synonym: "alanine" RELATED IUPAC:NAME [iupac]
xref: cas:302-72-7 {source="cas"}
xref: drugcentral:4306 {source="drugcentral"}
xref: gmelin:2449 {source="gmelin"}
xref: kegg.compound:C01401 {source="kegg.compound"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:635807 {source="reaxys"}
xref: wikipedia.en:Alanine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H7NO2" xsd:string
property_value: chemrof:inchi_key_string "QNAYBMKLOCPYGJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" xsd:string
property_value: chemrof:mass "89.094" xsd:decimal
property_value: chemrof:monoisotopic_mass "89.04768" xsd:decimal
property_value: chemrof:smiles_string "CC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:165
name: (1S,4R)-fenchone
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:16514
name: 4',5,7-trihydroxy-3'-methoxyflavone
namespace: chebi_ontology
alt_id: CHEBI:12083
alt_id: CHEBI:2006
alt_id: CHEBI:20519
def: "The 3'-<em>O</em>-methyl derivative of luteolin." []
subset: 3:STAR
synonym: "3'-Methoxyapigenin" RELATED [chemidplus]
synonym: "3'-O-Methylluteolin" RELATED [kegg.compound]
synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" RELATED [kegg.compound]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [chebi]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Chryseriol" RELATED [chemidplus]
synonym: "Chrysoeriol" RELATED [kegg.compound]
synonym: "Luteolin 3'-methyl ether" RELATED [chemidplus]
xref: cas:491-71-4 {source="cas"}
xref: kegg.compound:C04293 {source="kegg.compound"}
xref: knapsack:C00001029 {source="knapsack"}
xref: lipidmaps:LMPK12110799 {source="lipidmaps"}
xref: metacyc.compound:574-TRIHYDROXY-3-METHOXYFLAVONE {source="metacyc.compound"}
xref: pubmed:22438130 {source="pubmed"}
xref: pubmed:22577954 {source="pubmed"}
xref: pubmed:23017389 {source="pubmed"}
xref: pubmed:23052184 {source="pubmed"}
xref: pubmed:23122135 {source="pubmed"}
xref: reaxys:295004 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O6" xsd:string
property_value: chemrof:inchi_key_string "SCZVLDHREVKTSH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3" xsd:string
property_value: chemrof:mass "300.266" xsd:decimal
property_value: chemrof:monoisotopic_mass "300.06339" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O" xsd:string

[Term]
id: CHEBI:165217
is_a: CHEBI:24676 ! hydroxybenzoic acid

[Term]
id: CHEBI:16547
name: coniferyl aldehyde
namespace: chebi_ontology
alt_id: CHEBI:14018
alt_id: CHEBI:23372
alt_id: CHEBI:3859
def: "A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3." []
subset: 3:STAR
synonym: "(E)-coniferaldehyde" RELATED [uniprot_ft]
synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" RELATED IUPAC:NAME [iupac]
synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [chebi]
synonym: "Coniferaldehyde" RELATED [kegg.compound]
synonym: "Coniferyl aldehyde" RELATED [kegg.compound]
synonym: "Ferulaldehyde" RELATED [kegg.compound]
xref: cas:458-36-6 {source="cas"}
xref: kegg.compound:C02666 {source="kegg.compound"}
xref: knapsack:C00002728 {source="knapsack"}
xref: metacyc.compound:CONIFERYL-ALDEHYDE {source="metacyc.compound"}
xref: pubmed:22034160 {source="pubmed"}
xref: pubmed:22466741 {source="pubmed"}
xref: pubmed:23302528 {source="pubmed"}
xref: pubmed:23725839 {source="pubmed"}
xref: pubmed:24010325 {source="pubmed"}
xref: reaxys:2048208 {source="reaxys"}
xref: wikipedia.en:Coniferyl_aldehyde {source="wikipedia.en"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H10O3" xsd:string
property_value: chemrof:inchi_key_string "DKZBBWMURDFHNE-NSCUHMNNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" xsd:string
property_value: chemrof:mass "178.187" xsd:decimal
property_value: chemrof:monoisotopic_mass "178.06299" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(/C=C/C=O)ccc1O" xsd:string

[Term]
id: CHEBI:16634
name: raffinose
namespace: chebi_ontology
alt_id: CHEBI:15015
alt_id: CHEBI:26521
alt_id: CHEBI:49843
alt_id: CHEBI:8771
def: "A trisaccharide composed of α-<small>D</small>-galactopyranose, α-<small>D</small>-glucopyranose and β-<small>D</small>-fructofuranose joined in sequence by 1→6 and 1↔2 glycosidic linkages, respectively." []
subset: 3:STAR
synonym: "6G-alpha-D-galactosylsucrose" RELATED [kegg.compound]
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [jcbn]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [jcbn]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Gossypose" RELATED [kegg.compound]
synonym: "Melitose" RELATED [kegg.compound]
synonym: "Melitriose" RELATED [kegg.compound]
synonym: "Raffinose" RELATED [kegg.compound]
synonym: "raffinose" RELATED [uniprot_ft]
synonym: "rafinose" RELATED [chebi]
synonym: "raflinose" RELATED [chebi]
xref: cas:512-69-6 {source="cas"}
xref: hmdb:HMDB0003213 {source="hmdb"}
xref: kegg.compound:C00492 {source="kegg.compound"}
xref: kegg.glycan:G00249 {source="kegg.glycan"}
xref: knapsack:C00001145 {source="knapsack"}
xref: metacyc.compound:CPD-1099 {source="metacyc.compound"}
xref: pdb-ccd:RAF {source="pdb-ccd"}
xref: pubmed:23317449 {source="pubmed"}
xref: pubmed:23879777 {source="pubmed"}
xref: pubmed:23882273 {source="pubmed"}
xref: pubmed:24001862 {source="pubmed"}
xref: pubmed:24354450 {source="pubmed"}
xref: pubmed:24360500 {source="pubmed"}
xref: reaxys:99543 {source="reaxys"}
xref: wikipedia.en:Raffinose {source="wikipedia.en"}
is_a: CHEBI:74961 ! raffinose family oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H32O16" xsd:string
property_value: chemrof:inchi_key_string "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" xsd:string
property_value: chemrof:mass "504.438" xsd:decimal
property_value: chemrof:monoisotopic_mass "504.16903" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/3,3,2/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3/a1-b2_a6-c1" xsd:string

[Term]
id: CHEBI:16646
name: carbohydrate
namespace: chebi_ontology
alt_id: CHEBI:15131
alt_id: CHEBI:23008
alt_id: CHEBI:9318
def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula C<small><sub><em>m</em></sub></small>(H<small><sub>2</sub></small>O)<small><sub><em>n</em></sub></small>. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." []
subset: 3:STAR
synonym: "a carbohydrate" RELATED [uniprot_ft]
synonym: "carbohidrato" RELATED [iupac]
synonym: "carbohidratos" RELATED [iupac]
synonym: "carbohydrate" EXACT IUPAC:NAME [IUPAC]
synonym: "carbohydrate" RELATED IUPAC:NAME [iupac]
synonym: "carbohydrates" EXACT IUPAC:NAME [IUPAC]
synonym: "carbohydrates" RELATED IUPAC:NAME [iupac]
synonym: "glucide" RELATED [chebi]
synonym: "glucides" RELATED [chebi]
synonym: "glucido" RELATED [chebi]
synonym: "glucidos" RELATED [chebi]
synonym: "hydrates de carbone" RELATED [chebi]
synonym: "Kohlenhydrat" RELATED [chebi]
synonym: "Kohlenhydrate" RELATED [chebi]
synonym: "saccharide" RELATED [iupac]
synonym: "saccharides" RELATED [iupac]
synonym: "saccharidum" RELATED [chebi]
xref: wikipedia.en:Carbohydrate {source="wikipedia.en"}
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:166885
name: prolamin
namespace: chebi_ontology
def: "A group of plant storage proteins having a high proline amino acid content." []
subset: 3:STAR
synonym: "prolamins" RELATED [chebi]
xref: agr:IND606466950 {source="agr"}
xref: pubmed:2183790 {source="pubmed"}
xref: pubmed:31318957 {source="pubmed"}
xref: wikipedia.en:Prolamin {source="wikipedia.en"}
is_a: CHEBI:166899 ! globulin type

[Term]
id: CHEBI:166886
name: cruciferin
namespace: chebi_ontology
def: "A complex of six monomers, has a predominantly beta-sheet-containing secondary structure" []
subset: 2:STAR
xref: pubmed:23192340 {source="pubmed"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Cruciferin {source="wikipedia.en"}
is_a: CHEBI:166899 ! globulin type

[Term]
id: CHEBI:166887
name: glutenin
namespace: chebi_ontology
def: "Proteins with high-molecular-mass (HMW) and low-molecular-mass (LMW) subunits with molar masses from about 200,000 to a few million, which are stabilized by intermolecular disulfide bonds, hydrophobic interactions and other forces. Glutenin is responsible for the strength and elasticity of dough" []
subset: 2:STAR
xref: pubmed:28552833 {source="pubmed"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Glutenin {source="wikipedia.en"}
is_a: CHEBI:166899 ! globulin type

[Term]
id: CHEBI:166888
name: avenasterol
namespace: chebi_ontology
alt_id: CHEBI:80096
def: "A stigmastane sterol that is 5α-stigmastane carrying a hydroxy group at position 3β and double bonds at positions 7 and 24." []
subset: 3:STAR
synonym: "(24Z)-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(24Z)-5alpha-stigmasta-7,24(28)-dien-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "(Z)-24-ethylidene-5alpha-cholest-7-en-3beta-ol" RELATED [chemidplus]
synonym: "24Z-ethylidene-cholest-7-en-3beta-ol" RELATED [lipidmaps]
synonym: "24Z-ethylidenelathosterol" RELATED [chemidplus]
synonym: "7-dehydroavenasterol" RELATED [kegg.compound]
synonym: "Delta(7)-avenasterol" RELATED [chebi]
synonym: "Delta-7-avenasterol" RELATED [chebi]
synonym: "delta-7-avenasterol" RELATED [chebi]
synonym: "delta7-avenasterol" RELATED [chemidplus]
synonym: "delta7-avenasterol" RELATED [lipidmaps]
xref: agr:IND606116260 {source="agr"}
xref: agr:IND606555602 {source="agr"}
xref: agr:IND606838474 {source="agr"}
xref: agr:IND606982361 {source="agr"}
xref: agr:IND606998166 {source="agr"}
xref: cas:23290-26-8 {source="cas"}
xref: chemspider:4444703 {source="chemspider"}
xref: foodb.food:FDB030685 {source="foodb.food"}
xref: hmdb:HMDB0006851 {source="hmdb"}
xref: kegg.compound:C15782 {source="kegg.compound"}
xref: knapsack:C00007322 {source="knapsack"}
xref: lipidmaps:LMST01040154 {source="lipidmaps"}
xref: metacyc.compound:CPD-4125 {source="metacyc.compound"}
xref: pubmed:11829639 {source="pubmed"}
xref: pubmed:20557911 {source="pubmed"}
xref: pubmed:28078712 {source="pubmed"}
xref: pubmed:30178878 {source="pubmed"}
xref: pubmed:31368539 {source="pubmed"}
xref: pubmed:31373097 {source="pubmed"}
xref: pubmed:32468588 {source="pubmed"}
xref: pubmed:32549600 {source="pubmed"}
xref: wikipedia.en:Avenasterol {source="wikipedia.en"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H48O" xsd:string
property_value: chemrof:inchi_key_string "MCWVPSBQQXUCTB-OQTIOYDCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "412.702" xsd:decimal
property_value: chemrof:monoisotopic_mass "412.37052" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CC/C(=C/C)C(C)C)[C@@]1(C)CC[C@H](O)C2" xsd:string

[Term]
id: CHEBI:166889
name: delta7-stigmasterol
namespace: chebi_ontology
subset: 2:STAR
synonym: "Corbisterol" RELATED [submitter]
xref: cas:481-19-6 {source="cas"}
is_a: CHEBI:28824 ! stigmasterol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H46O" xsd:string
property_value: chemrof:inchi_key_string "OQMZNAMGEHIHNN-CIFIHVIMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "410.686" xsd:decimal
property_value: chemrof:monoisotopic_mass "410.35487" xsd:decimal
property_value: chemrof:smiles_string "[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])=C3[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])([C@@]([H])(/C([H])=C([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]" xsd:string

[Term]
id: CHEBI:16689
name: D-apiose
namespace: chebi_ontology
alt_id: CHEBI:12911
alt_id: CHEBI:20908
alt_id: CHEBI:4099
alt_id: CHEBI:57860
subset: 3:STAR
synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC:NAME [IUPAC]
synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" RELATED IUPAC:NAME [iupac]
synonym: "3-C-Hydroxymethyltetrose" RELATED [chemidplus]
synonym: "aldehydo-D-apiose" RELATED [uniprot_ft]
synonym: "Apiose" RELATED [chemidplus]
synonym: "apiose" RELATED []
synonym: "D-Api" RELATED [jcbn]
synonym: "D-Apiose" RELATED [kegg.compound]
xref: cas:639-97-4 {source="cas"}
xref: kegg.compound:C01488 {source="kegg.compound"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:inchi_key_string "AVGPOAXYRRIZMM-BYPYZUCNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal
property_value: chemrof:smiles_string "O=C[C@H](O)C(O)(CO)CO" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[o2Xh_3*CO]/1/" xsd:string

[Term]
id: CHEBI:166890
name: phenolic acid
namespace: chebi_ontology
def: "Phenols that include substances containing a phenolic ring and at least one organic carboxylic acid function." []
subset: 2:STAR
synonym: "phenolcarboxylic acids" RELATED [submitter]
xref: cas:29656-58-4 {source="cas"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Phenolic_acid {source="wikipedia.en"}
is_a: CDNO:0000013 ! plant secondary metabolite

[Term]
id: CHEBI:166891
name: phenylpropane
namespace: chebi_ontology
def: "Phenylpropane is a colorless liquid. The compound consists of a phenyl group attached to allyl. Phenylpropene isomerizes to trans-propenylbenzene." []
subset: 2:STAR
xref: cas:300-57-2 {source="cas"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Phenylpropene {source="wikipedia.en"}
is_a: CHEBI:24689 ! hydroxycinnamic acid

[Term]
id: CHEBI:166892
name: aglycone
namespace: chebi_ontology
def: "The non-sugar compound remaining after replacement of the glycosyl group from a glycoside by a hydrogen atom." []
subset: 3:STAR
synonym: "aglycon" RELATED [chebi]
synonym: "genin" RELATED [chebi]
xref: wikipedia.en:Aglycone {source="wikipedia.en"}
is_a: CHEBI:22580 ! anthraquinone

[Term]
id: CHEBI:166893
name: eicosatetraenoic acid
namespace: chebi_ontology
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Eicosatetraenoic_acid {source="wikipedia.en"}
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H32O2" xsd:string
property_value: chemrof:inchi_key_string "IQLUYYHUNSSHIY-HZUMYPAESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-19H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+,19-18+" xsd:string
property_value: chemrof:mass "304.474" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.24023" xsd:decimal
property_value: chemrof:smiles_string "[H]OC(=O)/C([H])=C([H])/C([H])=C([H])/C([H])=C([H])/C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]" xsd:string

[Term]
id: CHEBI:166894
name: xanthonolignoid
namespace: chebi_ontology
subset: 2:STAR
xref: pubmed:12570717 {source="pubmed"}
is_a: CHEBI:51149 ! xanthones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H20O9" xsd:string
property_value: chemrof:inchi_key_string "JVIFPKVYVMFZHK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H20O9/c1-29-14-7-6-11(8-12(14)26)22-18(10-25)33-23-17(32-22)9-13(27)19-21(28)20-15(30-2)4-3-5-16(20)31-24(19)23/h3-9,18,22,25-27H,10H2,1-2H3" xsd:string
property_value: chemrof:mass "452.415" xsd:decimal
property_value: chemrof:monoisotopic_mass "452.11073" xsd:decimal
property_value: chemrof:smiles_string "[H]Oc1c([H])c(C2([H])Oc3c([H])c(O[H])c4c(=O)c5c(OC([H])([H])[H])c([H])c([H])c([H])c5oc4c3OC2([H])C([H])([H])O[H])c([H])c([H])c1OC([H])([H])[H]" xsd:string

[Term]
id: CHEBI:166895
name: procyanidin
namespace: chebi_ontology
def: "oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions." []
subset: 2:STAR
xref: cas:4852-22-6 {source="cas"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Procyanidin {source="wikipedia.en"}
is_a: CHEBI:26267 ! proanthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O13" xsd:string
property_value: chemrof:inchi_key_string "HGVVOUNEGQIPMS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2" xsd:string
property_value: chemrof:mass "594.525" xsd:decimal
property_value: chemrof:monoisotopic_mass "594.13734" xsd:decimal
property_value: chemrof:smiles_string "[H]Oc1c([H])c(O[H])c2c(c1[H])OC([H])(c1c([H])c([H])c(O[H])c(O[H])c1[H])C([H])(OC1(c3c([H])c([H])c(O[H])c(O[H])c3[H])Oc3c([H])c(O[H])c([H])c(O[H])c3C([H])(O[H])C1([H])O[H])C2([H])[H]" xsd:string

[Term]
id: CHEBI:166896
name: peltogynoid
namespace: chebi_ontology
def: "Peltogynoid compounds, differing from other flavonoids by the presence of a fourth ring, have been isolated from a small group of species, however, their biological activities remain to be defined." []
subset: 2:STAR
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:166897
name: 3-arylcoumarin
namespace: chebi_ontology
def: "compounds having a coumarin skeleton and having an aryl structure at the 3-position" []
subset: 2:STAR
xref: pubmed:30746966 {source="pubmed"}
is_a: CHEBI:28794 ! coumarin

[Term]
id: CHEBI:166898
name: allomelanin
namespace: chebi_ontology
def: "Allomelanin is a type of nitrogen-free melanin most commonly found in fungi" []
subset: 2:STAR
xref: pubmed:31524373 {source="pubmed"}
is_a: CHEBI:23055 ! catechol melanin

[Term]
id: CHEBI:166899
name: globulin type
namespace: chebi_ontology
def: "One of the major classifications of proteins, which may be further divided into the euglobulins and the pseudoglobulins. The former group is insoluble in water but soluble in saline solutions and may be precipitated in water that has been half-saturated with a salt such as ammonium sulfate. The latter group is soluble in water and has properties that resemble those of the true globulins. Globulins are an important source of protein in seed plants and are found in minute amounts in cereals. Globulins found in animal fluids are enzymes, antibodies, and fibrous and contractile proteins usually contained in the blood plasma." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Globulin {source="wikipedia.en"}
is_a: CDNO:0000009 ! seed storage protein

[Term]
id: CHEBI:166964
name: albumin type
namespace: chebi_ontology
def: "Family of globular proteins, the most common of which are the serum albumins. All the proteins of the albumin family are water-soluble, moderately soluble in concentrated salt solutions, and experience heat denaturation." []
subset: 2:STAR
xref: pubmed:32481022 {source="pubmed"}
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Albumin#Other_albumin_types {source="wikipedia.en"}
is_a: CDNO:0000009 ! seed storage protein

[Term]
id: CHEBI:166965
name: simple oxygenated xanthones
namespace: chebi_ontology
def: "Simple oxygenated xanthones are subdivided according to the degree of oxygenation into non-, mono-, di-, tri-, tetra-, penta-, and hexaoxygenated substances. In these xanthones the substituents are simple hydroxy, methoxy, or methyl groups. About 150 simple oxygenated xanthones have been reported." []
subset: 2:STAR
is_a: CHEBI:51149 ! xanthones

[Term]
id: CHEBI:166966
name: prenylated and related xanthones
namespace: chebi_ontology
def: "These xanthones are usually restricted to the plant species of the family Guttiferae. The major C5 unit of the substituents included the commonly found 3-methylbut-2-enyl or isoprenyl group as in isoemericellin and the less frequent 3-hydroxy-3-methylbutyl as in nigrolineaxanthone P and 1,1-dimethylprop-2-enyl as in globuxanthone, respectively." []
subset: 2:STAR
is_a: CHEBI:51149 ! xanthones

[Term]
id: CHEBI:166967
name: cis-fatty acid
namespace: chebi_ontology
def: "A cis configuration means that the two hydrogen atoms adjacent to the double bond stick out on the same side of the chain. The rigidity of the double bond freezes its conformation and, in the case of the cis isomer, causes the chain to bend and restricts the conformational freedom of the fatty acid. The more double bonds the chain has in the cis configuration, the less flexibility it has. When a chain has many cis bonds, it becomes quite curved in its most accessible conformations." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Fatty_acid {source="wikipedia.en"}
is_a: CHEBI:35366 ! fatty acid

[Term]
id: CHEBI:166968
name: trans-fatty acid
namespace: chebi_ontology
def: "A trans configuration in contrast to the cis, means that the adjacent two hydrogen atoms lie on opposite sides of the chain. As a result, they do not cause the chain to bend much, and their shape is similar to straight saturated fatty acids." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Fatty_acid {source="wikipedia.en"}
is_a: CHEBI:35366 ! fatty acid

[Term]
id: CHEBI:16709
name: pyridoxine
namespace: chebi_ontology
alt_id: CHEBI:14981
alt_id: CHEBI:26429
alt_id: CHEBI:8671
def: "A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B<small><sub>6</sub></small>, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid." []
subset: 3:STAR
synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine" RELATED [chemidplus]
synonym: "2-methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine" RELATED [chemidplus]
synonym: "2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin" RELATED [chemidplus]
synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [nist]
synonym: "2-methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine" RELATED [chemidplus]
synonym: "2-methyl-4,5-dimethylol-pyridin-3-ol" RELATED [chebi]
synonym: "3-hydroxy-2-picoline-4,5-dimethanol" RELATED [chemidplus]
synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [chebi]
synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [nist]
synonym: "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol" RELATED [chebi]
synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [nist]
synonym: "piridossina" RELATED [hmdb]
synonym: "pyridoxina" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "pyridoxine" RELATED [uniprot_ft]
synonym: "pyridoxine" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "pyridoxinum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Pyridoxol" RELATED [kegg.compound]
synonym: "pyridoxolum" RELATED [hmdb]
synonym: "vitamin B6" RELATED [nist]
xref: agr:IND607198670 {source="agr"}
xref: cas:65-23-6 {source="cas"}
xref: chemspider:1025 {source="chemspider"}
xref: drugbank:DB00165 {source="drugbank"}
xref: drugcentral:2836 {source="drugcentral"}
xref: foodb.food:FDB000574 {source="foodb.food"}
xref: gmelin:563676 {source="gmelin"}
xref: hmdb:HMDB0000239 {source="hmdb"}
xref: kegg.compound:C00314 {source="kegg.compound"}
xref: kegg.drug:D08454 {source="kegg.drug"}
xref: knapsack:C00001551 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5324 {source="lincs.smallmolecule"}
xref: metacyc.compound:PYRIDOXINE {source="metacyc.compound"}
xref: pdb-ccd:UEG {source="pdb-ccd"}
xref: pubmed:10687314 {source="pubmed"}
xref: pubmed:10894227 {source="pubmed"}
xref: pubmed:11562405 {source="pubmed"}
xref: pubmed:12640345 {source="pubmed"}
xref: pubmed:12768081 {source="pubmed"}
xref: pubmed:13046427 {source="pubmed"}
xref: pubmed:15132238 {source="pubmed"}
xref: pubmed:15369738 {source="pubmed"}
xref: pubmed:15756083 {source="pubmed"}
xref: pubmed:16236150 {source="pubmed"}
xref: pubmed:16277693 {source="pubmed"}
xref: pubmed:16690736 {source="pubmed"}
xref: pubmed:17044573 {source="pubmed"}
xref: pubmed:22932811 {source="pubmed"}
xref: pubmed:24035968 {source="pubmed"}
xref: pubmed:24601602 {source="pubmed"}
xref: pubmed:2580028 {source="pubmed"}
xref: pubmed:27113583 {source="pubmed"}
xref: pubmed:2885064 {source="pubmed"}
xref: pubmed:31093449 {source="pubmed"}
xref: pubmed:32105687 {source="pubmed"}
xref: pubmed:33549283 {source="pubmed"}
xref: pubmed:33665688 {source="pubmed"}
xref: pubmed:3710434 {source="pubmed"}
xref: pubmed:559690 {source="pubmed"}
xref: pubmed:6624427 {source="pubmed"}
xref: pubmed:6801073 {source="pubmed"}
xref: pubmed:9625217 {source="pubmed"}
xref: reaxys:139854 {source="reaxys"}
xref: wikipedia.en:Pyridoxine {source="wikipedia.en"}
is_a: CHEBI:27306 ! vitamin B6
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H11NO3" xsd:string
property_value: chemrof:inchi_key_string "LXNHXLLTXMVWPM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" xsd:string
property_value: chemrof:mass "169.18" xsd:decimal
property_value: chemrof:monoisotopic_mass "169.07389" xsd:decimal
property_value: chemrof:smiles_string "Cc1ncc(CO)c(CO)c1O" xsd:string

[Term]
id: CHEBI:167164
name: mineral nutrient
namespace: chebi_ontology
def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body" []
def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body." []
subset: 3:STAR
synonym: "essential mineral, element" EXACT []
synonym: "mineral nutrient" RELATED [chebi]
synonym: "mineral nutrients" RELATED [chebi]
synonym: "nutrient mineral" RELATED [chebi]
synonym: "nutrient minerals" RELATED [chebi]
xref: wikipedia.en:Mineral_(nutrient) {source="wikipedia.en"}
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:16726
name: cyanidin 3-O-rutinoside chloride
namespace: chebi_ontology
alt_id: CHEBI:14039
alt_id: CHEBI:23431
alt_id: CHEBI:3976
def: "A member of the class of anthocyanin chlorides that has cyanidin 3-<em>O</em>-rutinoside as the cationic counterpart." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" RELATED IUPAC:NAME [iupac]
synonym: "Antirrhinin" RELATED [chemidplus]
synonym: "Cyanidin 3-rutinoside" RELATED [kegg.compound]
synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [kegg.compound]
synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [chemidplus]
synonym: "Keracyanin" RELATED [kegg.compound]
synonym: "Prunicyanin" RELATED [chemidplus]
synonym: "Sambucin" RELATED [chemidplus]
xref: cas:18719-76-1 {source="cas"}
xref: kegg.compound:C04491 {source="kegg.compound"}
xref: kegg.drug:D08097 {source="kegg.drug"}
xref: knapsack:C00002376 {source="knapsack"}
is_a: CHEBI:38698 ! anthocyanin chlorides
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O15.Cl" xsd:string
property_value: chemrof:inchi_key_string "ADZHXBNWNZIHIX-XYGAWYNKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1" xsd:string
property_value: chemrof:mass "630.983" xsd:decimal
property_value: chemrof:monoisotopic_mass "630.13515" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.[Cl-]" xsd:string

[Term]
id: CHEBI:167695
name: Punicalagin
name: punicalagin
namespace: chebi_ontology
def: "An ellagitannin with formula C<small><sub>48</sub></small>H<small><sub>28</sub></small>O<small><sub>30</sub></small>. It is found in pomegranates and exhibits potent antiinflammatory, antiatherogenic, anticancer, and antioxidant activities." []
subset: 3:STAR
synonym: "(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0(4,9).0(10,19).0(13,18).0(16,25).0(17,22).0(26,31).0(38,55).0(41,46).0(47,52)]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone (non-preferred name)" EXACT IUPAC:NAME [IUPAC]
synonym: "(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0(4,9).0(10,19).0(13,18).0(16,25).0(17,22).0(26,31).0(38,55).0(41,46).0(47,52)]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone (non-preferred name)" RELATED IUPAC:NAME [iupac]
xref: agr:IND608581801 {source="agr"}
xref: cas:65995-63-3 {source="cas"}
xref: chemspider:29272136 {source="chemspider"}
xref: foodb.food:FDB016425 {source="foodb.food"}
xref: hmdb:HMDB0005795 {source="hmdb"}
xref: kegg.compound:C22601 {source="kegg.compound"}
xref: knapsack:C00035378 {source="knapsack"}
xref: pmc:PMC10915914 {source="pmc"}
xref: pubmed:38085406 {source="pubmed"}
xref: pubmed:38266943 {source="pubmed"}
xref: pubmed:38455601 {source="pubmed"}
xref: pubmed:38609050 {source="pubmed"}
xref: pubmed:38625605 {source="pubmed"}
xref: pubmed:38731737 {source="pubmed"}
xref: pubmed:38846010 {source="pubmed"}
xref: pubmed:38874578 {source="pubmed"}
xref: pubmed:38897439 {source="pubmed"}
xref: pubmed:38952775 {source="pubmed"}
xref: pubmed:39133816 {source="pubmed"}
xref: pubmed:39330819 {source="pubmed"}
xref: pubmed:39345747 {source="pubmed"}
xref: pubmed:39364871 {source="pubmed"}
xref: pubmed:39408858 {source="pubmed"}
xref: pubmed:39508604 {source="pubmed"}
xref: pubmed:39752744 {source="pubmed"}
xref: pubmed:39756314 {source="pubmed"}
xref: pubmed:39823794 {source="pubmed"}
xref: pubmed:39970756 {source="pubmed"}
xref: pubmed:39994845 {source="pubmed"}
xref: pubmed:40018013 {source="pubmed"}
xref: pubmed:9720629 {source="pubmed"}
xref: wikipedia.en:Punicalagin {source="wikipedia.en"}
is_a: CHEBI:23909 ! ellagitannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C48H28O30" xsd:string
property_value: chemrof:inchi_key_string "ZJVUMAFASBFUBG-UYMKNUMKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1" xsd:string
property_value: chemrof:mass "1084.722" xsd:decimal
property_value: chemrof:monoisotopic_mass "1084.06654" xsd:decimal
property_value: chemrof:smiles_string "O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O" xsd:string

[Term]
id: CHEBI:167696
name: Punicalin
namespace: chebi_ontology
subset: 2:STAR
synonym: "3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone" EXACT IUPAC:NAME [SUBMITTER]
synonym: "3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone" RELATED IUPAC:NAME [submitter]
xref: chemspider:4534655 {source="chemspider"}
is_a: CHEBI:23909 ! ellagitannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C34H22O22" xsd:string
property_value: chemrof:inchi_key_string "IQHIEHIKNWLKFB-OBOTWMKHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1" xsd:string
property_value: chemrof:mass "782.528" xsd:decimal
property_value: chemrof:monoisotopic_mass "782.06027" xsd:decimal
property_value: chemrof:smiles_string "O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O" xsd:string

[Term]
id: CHEBI:16778
name: apigenin 7-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:12252
alt_id: CHEBI:20780
alt_id: CHEBI:2282
def: "A glycosyloxyflavone that is apigenin substituted by a β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [chebi]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [kegg.compound]
synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [kegg.compound]
synonym: "apigenin 7-O-beta-D-glucoside" RELATED [chemidplus]
synonym: "Apigenin 7-O-glucoside" RELATED [kegg.compound]
synonym: "Apigetrin" RELATED [kegg.compound]
synonym: "Cosmetin" RELATED [kegg.compound]
synonym: "Cosmosiin" RELATED [kegg.compound]
synonym: "Cosmosioside" RELATED [chemidplus]
xref: cas:578-74-5 {source="cas"}
xref: hmdb:HMDB0037340 {source="hmdb"}
xref: kegg.compound:C04608 {source="kegg.compound"}
xref: knapsack:C00001017 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2286 {source="lincs.smallmolecule"}
xref: metacyc.compound:APIGENIN-7-O-BETA-D-GLUCOSIDE {source="metacyc.compound"}
xref: pubmed:17186490 {source="pubmed"}
xref: pubmed:19112896 {source="pubmed"}
xref: pubmed:21656359 {source="pubmed"}
xref: pubmed:21756194 {source="pubmed"}
xref: reaxys:65669 {source="reaxys"}
xref: wikipedia.en:Apigetrin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O10" xsd:string
property_value: chemrof:inchi_key_string "KMOUJOKENFFTPU-QNDFHXLGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "432.381" xsd:decimal
property_value: chemrof:monoisotopic_mass "432.10565" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12" xsd:string

[Term]
id: CHEBI:16786
name: vestitone
namespace: chebi_ontology
alt_id: CHEBI:15307
alt_id: CHEBI:27284
alt_id: CHEBI:9972
def: "A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'." []
subset: 3:STAR
synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(3R)-vestitol" RELATED [chebi]
synonym: "(3R)-vestitone" RELATED [uniprot_ft]
synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "7,2'-Dihydroxy-4'-methoxyisoflavanone" RELATED [chebi]
synonym: "Vestitone" RELATED [kegg.compound]
xref: cas:158112-50-6 {source="cas"}
xref: cas:66211-83-4 {source="cas"}
xref: hmdb:HMDB0031620 {source="hmdb"}
xref: kegg.compound:C00786 {source="kegg.compound"}
xref: knapsack:C00002584 {source="knapsack"}
xref: lipidmaps:LMPK12050462 {source="lipidmaps"}
xref: metacyc.compound:VESTITONE {source="metacyc.compound"}
xref: pubmed:20079815 {source="pubmed"}
xref: pubmed:22117168 {source="pubmed"}
xref: reaxys:19983204 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H14O5" xsd:string
property_value: chemrof:inchi_key_string "WQCJOKYOIJVEFN-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" xsd:string
property_value: chemrof:mass "286.283" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.08412" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" xsd:string

[Term]
id: CHEBI:16793
name: mercury(2+)
namespace: chebi_ontology
alt_id: CHEBI:13370
alt_id: CHEBI:25199
alt_id: CHEBI:25200
alt_id: CHEBI:49640
alt_id: CHEBI:5714
subset: 3:STAR
synonym: "Hg(2+)" RELATED [uniprot_ft]
synonym: "Hg(2+)" RELATED [iupac]
synonym: "Hg2+" RELATED [kegg.compound]
synonym: "Mercuric ion" RELATED [kegg.compound]
synonym: "mercuric ion" RELATED [chebi]
synonym: "MERCURY (II) ION" RELATED [pdb-ccd]
synonym: "mercury(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "mercury(2+)" RELATED IUPAC:NAME [iupac]
synonym: "mercury(2+) ion" EXACT [ChEBI]
synonym: "mercury(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "mercury(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "mercury(2+) ion" RELATED [chebi]
synonym: "mercury(II)" RELATED [chebi]
synonym: "mercury(II) cation" EXACT [ChEBI]
synonym: "mercury(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "mercury(II) cation" RELATED [chebi]
synonym: "mercury(II) cation" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C00703 {source="kegg.compound"}
xref: pdb-ccd:HG {source="pdb-ccd"}
xref: umbbd.compound:c0096 {source="umbbd.compound"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Hg" xsd:string
property_value: chemrof:inchi_key_string "BQPIGGFYSBELGY-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Hg/q+2" xsd:string
property_value: chemrof:mass "200.59" xsd:decimal
property_value: chemrof:monoisotopic_mass "201.96955" xsd:decimal
property_value: chemrof:smiles_string "[Hg+2]" xsd:string

[Term]
id: CHEBI:16811
name: methionine
namespace: chebi_ontology
alt_id: CHEBI:14590
alt_id: CHEBI:25229
alt_id: CHEBI:6829
def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." []
subset: 3:STAR
synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [iupac]
synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [jcbn]
synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [kegg.compound]
synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [nist]
synonym: "DL-Methionine" RELATED [kegg.drug]
synonym: "Hmet" RELATED [iupac]
synonym: "M" RELATED [chebi]
synonym: "Met" RELATED [chebi]
synonym: "Methionin" RELATED [chebi]
synonym: "Methionine" EXACT [KEGG_COMPOUND]
synonym: "Methionine" RELATED [kegg.compound]
synonym: "methionine" EXACT IUPAC:NAME [IUPAC]
synonym: "methionine" RELATED [chebi]
synonym: "methionine" RELATED IUPAC:NAME [iupac]
synonym: "metionina" RELATED [chebi]
synonym: "Racemethionine" RELATED [kegg.drug]
xref: cas:59-51-8 {source="cas"}
xref: gmelin:3117 {source="gmelin"}
xref: kegg.compound:C01733 {source="kegg.compound"}
xref: kegg.drug:D04983 {source="kegg.drug"}
xref: pubmed:16702333 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: pubmed:2543976 {source="pubmed"}
xref: reaxys:636185 {source="reaxys"}
xref: umbbd.compound:c0094 {source="umbbd.compound"}
xref: wikipedia.en:Methionine {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H11NO2S" xsd:string
property_value: chemrof:inchi_key_string "FFEARJCKVFRZRR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" xsd:string
property_value: chemrof:mass "149.215" xsd:decimal
property_value: chemrof:monoisotopic_mass "149.05105" xsd:decimal
property_value: chemrof:smiles_string "CSCCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:16832
name: kievitone
namespace: chebi_ontology
alt_id: CHEBI:14493
alt_id: CHEBI:24984
alt_id: CHEBI:6135
def: "A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8." []
subset: 3:STAR
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Kievitone" RELATED [kegg.compound]
synonym: "kievitone" RELATED [uniprot_ft]
xref: agr:IND23253127 {source="agr"}
xref: agr:IND44293716 {source="agr"}
xref: cas:40105-60-0 {source="cas"}
xref: hmdb:HMDB0034213 {source="hmdb"}
xref: kegg.compound:C01590 {source="kegg.compound"}
xref: knapsack:C00002541 {source="knapsack"}
xref: lipidmaps:LMPK12050479 {source="lipidmaps"}
xref: metacyc.compound:KIEVITONE-CPD {source="metacyc.compound"}
xref: pubmed:16665944 {source="pubmed"}
xref: pubmed:21133423 {source="pubmed"}
xref: pubmed:7794275 {source="pubmed"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O6" xsd:string
property_value: chemrof:inchi_key_string "MERHMOCEIBOOMA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" xsd:string
property_value: chemrof:mass "356.374" xsd:decimal
property_value: chemrof:monoisotopic_mass "356.12599" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCc1c(O)cc(O)c2c1OCC(c1ccc(O)cc1O)C2=O" xsd:string

[Term]
id: CHEBI:16856
name: glutathione
namespace: chebi_ontology
alt_id: CHEBI:12402
alt_id: CHEBI:14327
alt_id: CHEBI:24334
alt_id: CHEBI:42873
alt_id: CHEBI:43049
alt_id: CHEBI:5437
def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." []
subset: 3:STAR
synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [kegg.compound]
synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [kegg.compound]
synonym: "Glutathione" RELATED [kegg.compound]
synonym: "Glutathione-SH" RELATED [hmdb]
synonym: "GSH" RELATED [kegg.compound]
synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC:NAME [IUPAC]
synonym: "L-gamma-glutamyl-L-cysteinylglycine" RELATED IUPAC:NAME [iupac]
synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [kegg.compound]
synonym: "Reduced glutathione" RELATED [kegg.compound]
xref: cas:70-18-8 {source="cas"}
xref: chemspider:111188 {source="chemspider"}
xref: drugbank:DB00143 {source="drugbank"}
xref: drugcentral:1312 {source="drugcentral"}
xref: foodb.food:FDB001498 {source="foodb.food"}
xref: hmdb:HMDB0000125 {source="hmdb"}
xref: kegg.compound:C00051 {source="kegg.compound"}
xref: kegg.drug:D00014 {source="kegg.drug"}
xref: knapsack:C00001518 {source="knapsack"}
xref: metacyc.compound:GLUTATHIONE {source="metacyc.compound"}
xref: pdb-ccd:GSH {source="pdb-ccd"}
xref: pubmed:10577998 {source="pubmed"}
xref: pubmed:1362956 {source="pubmed"}
xref: pubmed:14988435 {source="pubmed"}
xref: pubmed:16112416 {source="pubmed"}
xref: pubmed:16316931 {source="pubmed"}
xref: pubmed:16391576 {source="pubmed"}
xref: pubmed:16404476 {source="pubmed"}
xref: pubmed:16621738 {source="pubmed"}
xref: pubmed:16650398 {source="pubmed"}
xref: pubmed:16780237 {source="pubmed"}
xref: pubmed:16877380 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:19580823 {source="pubmed"}
xref: pubmed:4200890 {source="pubmed"}
xref: pubmed:4745654 {source="pubmed"}
xref: pubmed:8207209 {source="pubmed"}
xref: reaxys:1729812 {source="reaxys"}
xref: wikipedia.en:Glutathione {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H17N3O6S" xsd:string
property_value: chemrof:inchi_key_string "RWSXRVCMGQZWBV-WDSKDSINSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" xsd:string
property_value: chemrof:mass "307.328" xsd:decimal
property_value: chemrof:monoisotopic_mass "307.08381" xsd:decimal
property_value: chemrof:smiles_string "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O" xsd:string

[Term]
id: CHEBI:16914
name: salicylic acid
namespace: chebi_ontology
alt_id: CHEBI:26597
alt_id: CHEBI:45521
alt_id: CHEBI:9006
def: "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the <em>ortho</em> position. It is obtained from the bark of the white willow and wintergreen leaves." []
subset: 3:STAR
synonym: "2-carboxyphenol" RELATED [nist]
synonym: "2-HYDROXYBENZOIC ACID" EXACT [PDBeChem]
synonym: "2-HYDROXYBENZOIC ACID" RELATED [pdb-ccd]
synonym: "2-hydroxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "o-carboxyphenol" RELATED [nist]
synonym: "o-Hydroxybenzoic acid" RELATED [kegg.compound]
synonym: "o-hydroxybenzoic acid" RELATED [nist]
synonym: "Salicylic acid" RELATED [kegg.compound]
xref: cas:69-72-7 {source="cas"}
xref: drugbank:DB00936 {source="drugbank"}
xref: drugcentral:2416 {source="drugcentral"}
xref: gmelin:3418 {source="gmelin"}
xref: hmdb:HMDB0001895 {source="hmdb"}
xref: kegg.compound:C00805 {source="kegg.compound"}
xref: kegg.drug:D00097 {source="kegg.drug"}
xref: knapsack:C00000206 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4763 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-110 {source="metacyc.compound"}
xref: pdb-ccd:SAL {source="pdb-ccd"}
xref: pubmed:11016405 {source="pubmed"}
xref: pubmed:12865403 {source="pubmed"}
xref: pubmed:1650428 {source="pubmed"}
xref: pubmed:19400653 {source="pubmed"}
xref: pubmed:19816125 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:29079364 {source="pubmed"}
xref: pubmed:32807953 {source="pubmed"}
xref: pubmed:3425858 {source="pubmed"}
xref: reaxys:774890 {source="reaxys"}
xref: wikipedia.en:Salicylic_Acid {source="wikipedia.en"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O3" xsd:string
property_value: chemrof:inchi_key_string "YGSDEFSMJLZEOE-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" xsd:string
property_value: chemrof:mass "138.122" xsd:decimal
property_value: chemrof:monoisotopic_mass "138.03169" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1ccccc1O" xsd:string

[Term]
id: CHEBI:16933
name: ergosterol
namespace: chebi_ontology
alt_id: CHEBI:14214
alt_id: CHEBI:23942
alt_id: CHEBI:42264
alt_id: CHEBI:4825
def: "A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3β-hydroxy group." []
subset: 3:STAR
synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [jcbn]
synonym: "ERGOSTEROL" RELATED [pdb-ccd]
synonym: "Ergosterol" RELATED [kegg.compound]
synonym: "ergosterol" RELATED [uniprot_ft]
synonym: "Provitamin D2" RELATED [kegg.compound]
xref: beilstein:2338604 {source="beilstein"}
xref: cas:57-87-4 {source="cas"}
xref: drugbank:DB04038 {source="drugbank"}
xref: kegg.compound:C01694 {source="kegg.compound"}
xref: knapsack:C00003652 {source="knapsack"}
xref: knapsack:C00023755 {source="knapsack"}
xref: lipidmaps:LMST01030093 {source="lipidmaps"}
xref: pdb-ccd:ERG {source="pdb-ccd"}
xref: reaxys:2338604 {source="reaxys"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H44O" xsd:string
property_value: chemrof:inchi_key_string "DNVPQKQSNYMLRS-APGDWVJJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "396.659" xsd:decimal
property_value: chemrof:monoisotopic_mass "396.33922" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@@]21C" xsd:string

[Term]
id: CHEBI:16954
name: vitexin
namespace: chebi_ontology
alt_id: CHEBI:10012
alt_id: CHEBI:15315
alt_id: CHEBI:27308
def: "An apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet" []
subset: 3:STAR
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" RELATED IUPAC:NAME [iupac]
synonym: "Apigenin 8-C-glucoside" RELATED [kegg.compound]
synonym: "apigenin 8-C-glucoside" RELATED [iubmb]
synonym: "Vitexin" RELATED [kegg.compound]
xref: cas:3681-93-4 {source="cas"}
xref: kegg.compound:C01460 {source="kegg.compound"}
xref: knapsack:C00001110 {source="knapsack"}
xref: lipidmaps:LMPK12110194 {source="lipidmaps"}
xref: metacyc.compound:VITEXIN {source="metacyc.compound"}
xref: pubmed:21809948 {source="pubmed"}
xref: pubmed:22408451 {source="pubmed"}
xref: pubmed:22683902 {source="pubmed"}
xref: pubmed:22941432 {source="pubmed"}
xref: pubmed:23099258 {source="pubmed"}
xref: reaxys:67796 {source="reaxys"}
xref: wikipedia.en:Vitexin {source="wikipedia.en"}
is_a: CHEBI:18388 ! apigenin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O10" xsd:string
property_value: chemrof:inchi_key_string "SGEWCQFRYRRZDC-VPRICQMDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" xsd:string
property_value: chemrof:mass "432.381" xsd:decimal
property_value: chemrof:monoisotopic_mass "432.10565" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:16966
name: heteroglycan
namespace: chebi_ontology
alt_id: CHEBI:14394
alt_id: CHEBI:24534
alt_id: CHEBI:5688
def: "A polysaccharide composed of two or more different types of monosaccharides," []
subset: 3:STAR
synonym: "Heteroglycan" RELATED [kegg.compound]
synonym: "heteroglycans" RELATED [chebi]
synonym: "Heteropolysaccharide" RELATED [kegg.compound]
xref: kegg.compound:C01923 {source="kegg.compound"}
is_a: CDNO:0000031 ! gum

[Term]
id: CHEBI:16995
name: oxalic acid
namespace: chebi_ontology
alt_id: CHEBI:25730
alt_id: CHEBI:44583
alt_id: CHEBI:7811
def: "An α,ω-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2." []
subset: 3:STAR
synonym: "Ethandisaeure" RELATED [chebi]
synonym: "ethane-1,2-dioic acid" RELATED [nist]
synonym: "Ethanedioic acid" RELATED [kegg.compound]
synonym: "H2ox" RELATED [iupac]
synonym: "HOOCCOOH" RELATED [nist]
synonym: "OXALIC ACID" EXACT [PDBeChem]
synonym: "OXALIC ACID" RELATED [pdb-ccd]
synonym: "Oxalic acid" EXACT [KEGG_COMPOUND]
synonym: "Oxalic acid" RELATED [kegg.compound]
synonym: "oxalic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "oxalic acid" RELATED IUPAC:NAME [iupac]
synonym: "Oxalsaeure" RELATED [chebi]
xref: cas:144-62-7 {source="cas"}
xref: drugbank:DB03902 {source="drugbank"}
xref: gmelin:2208 {source="gmelin"}
xref: hmdb:HMDB0002329 {source="hmdb"}
xref: kegg.compound:C00209 {source="kegg.compound"}
xref: knapsack:C00001198 {source="knapsack"}
xref: lipidmaps:LMFA01170031 {source="lipidmaps"}
xref: metacyc.compound:OXALATE {source="metacyc.compound"}
xref: pdb-ccd:OXD {source="pdb-ccd"}
xref: pubmed:15587083 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: reaxys:385686 {source="reaxys"}
xref: wikipedia.en:Oxalic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H2O4" xsd:string
property_value: chemrof:inchi_key_string "MUBZPKHOEPUJKR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" xsd:string
property_value: chemrof:mass "90.034" xsd:decimal
property_value: chemrof:monoisotopic_mass "89.99531" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C(=O)O" xsd:string

[Term]
id: CHEBI:16997
is_a: CHEBI:26191 ! polyol

[Term]
id: CHEBI:17015
name: riboflavin
namespace: chebi_ontology
alt_id: CHEBI:15044
alt_id: CHEBI:27299
alt_id: CHEBI:45214
alt_id: CHEBI:529204
alt_id: CHEBI:8843
def: "<small>D</small>-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[<em>g</em>]pteridin-10(2<em>H</em>)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." []
subset: 3:STAR
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC:NAME [IUPAC]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" RELATED IUPAC:NAME [iupac]
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [nist]
synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" RELATED [chebi]
synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [chemidplus]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [chebi]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [chemidplus]
synonym: "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [iupac]
synonym: "7,8-dimethyl-10-ribitylisoalloxazine" RELATED [kegg.compound]
synonym: "Aqua-Flave" RELATED BRAND:NAME [chemidplus]
synonym: "Beflavin" RELATED BRAND:NAME [chemidplus]
synonym: "Beflavine" RELATED BRAND:NAME [chemidplus]
synonym: "Bisulase" RELATED BRAND:NAME [kegg.drug]
synonym: "Dermadram" RELATED BRAND:NAME [chemidplus]
synonym: "E101" RELATED [chebi]
synonym: "Fiboflavin" RELATED BRAND:NAME [chemidplus]
synonym: "Flavaxin" RELATED BRAND:NAME [chemidplus]
synonym: "Flavin Bb" RELATED BRAND:NAME [chemidplus]
synonym: "Flaxain" RELATED BRAND:NAME [chemidplus]
synonym: "Hyflavin" RELATED BRAND:NAME [chemidplus]
synonym: "lactoflavin" RELATED [kegg.compound]
synonym: "riboflavin" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "riboflavin (vit B2)" RELATED [drugcentral]
synonym: "riboflavina" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "riboflavine" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "riboflavinum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Vitamin B2" RELATED [kegg.compound]
synonym: "vitamin B2" RELATED [chebi]
synonym: "vitamin G" RELATED [drugbank]
synonym: "vitasan B2" RELATED [chemidplus]
xref: cas:83-88-5 {source="cas"}
xref: chemspider:431981 {source="chemspider"}
xref: drugbank:DB00140 {source="drugbank"}
xref: drugcentral:2834 {source="drugcentral"}
xref: foodb.food:FDB012160 {source="foodb.food"}
xref: hmdb:HMDB0000244 {source="hmdb"}
xref: kegg.compound:C00255 {source="kegg.compound"}
xref: kegg.drug:D00050 {source="kegg.drug"}
xref: knapsack:C00001552 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4084 {source="lincs.smallmolecule"}
xref: metacyc.compound:RIBOFLAVIN {source="metacyc.compound"}
xref: patent:US2807611 {source="patent"}
xref: patent:US2876169 {source="patent"}
xref: pdb-ccd:RBF {source="pdb-ccd"}
xref: pubmed:10566553 {source="pubmed"}
xref: pubmed:11399071 {source="pubmed"}
xref: pubmed:11606856 {source="pubmed"}
xref: pubmed:12083520 {source="pubmed"}
xref: pubmed:12354259 {source="pubmed"}
xref: pubmed:12927541 {source="pubmed"}
xref: pubmed:14963913 {source="pubmed"}
xref: pubmed:16273338 {source="pubmed"}
xref: pubmed:16460756 {source="pubmed"}
xref: pubmed:16658098 {source="pubmed"}
xref: pubmed:182198 {source="pubmed"}
xref: pubmed:18832377 {source="pubmed"}
xref: pubmed:19169240 {source="pubmed"}
xref: pubmed:19212411 {source="pubmed"}
xref: pubmed:19854891 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:2369885 {source="pubmed"}
xref: pubmed:23818044 {source="pubmed"}
xref: pubmed:24643482 {source="pubmed"}
xref: pubmed:24816110 {source="pubmed"}
xref: pubmed:25108762 {source="pubmed"}
xref: pubmed:25468971 {source="pubmed"}
xref: pubmed:25887755 {source="pubmed"}
xref: pubmed:2631092 {source="pubmed"}
xref: pubmed:29937405 {source="pubmed"}
xref: pubmed:3142982 {source="pubmed"}
xref: pubmed:33154451 {source="pubmed"}
xref: pubmed:33304888 {source="pubmed"}
xref: pubmed:33886098 {source="pubmed"}
xref: pubmed:33892358 {source="pubmed"}
xref: pubmed:34156642 {source="pubmed"}
xref: pubmed:3592624 {source="pubmed"}
xref: pubmed:3878498 {source="pubmed"}
xref: pubmed:4019261 {source="pubmed"}
xref: pubmed:6475825 {source="pubmed"}
xref: pubmed:6546833 {source="pubmed"}
xref: pubmed:6650303 {source="pubmed"}
xref: pubmed:7101408 {source="pubmed"}
xref: pubmed:7883462 {source="pubmed"}
xref: pubmed:8487103 {source="pubmed"}
xref: pubmed:8604671 {source="pubmed"}
xref: pubmed:8678471 {source="pubmed"}
xref: pubmed:8976642 {source="pubmed"}
xref: pubmed:9184778 {source="pubmed"}
xref: pubmed:9808225 {source="pubmed"}
xref: pubmed:9874201 {source="pubmed"}
xref: reaxys:97831 {source="reaxys"}
xref: wikipedia.en:Riboflavin {source="wikipedia.en"}
is_a: CHEBI:176838 ! vitamin B2
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H20N4O6" xsd:string
property_value: chemrof:inchi_key_string "AUNGANRZJHBGPY-SCRDCRAPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" xsd:string
property_value: chemrof:mass "376.369" xsd:decimal
property_value: chemrof:monoisotopic_mass "376.13828" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc2nc3c(=O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" xsd:string

[Term]
id: CHEBI:17020
name: glucomannan
namespace: chebi_ontology
alt_id: CHEBI:11105
alt_id: CHEBI:11106
alt_id: CHEBI:18834
alt_id: CHEBI:24263
alt_id: CHEBI:28236
alt_id: CHEBI:283
alt_id: CHEBI:5410
def: "A heteroglycan consisting of β-(1→4)-linked <small>D</small>-glucose (G) and <small>D</small>-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through β-(1→3)- and β-(1→6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain." []
subset: 3:STAR
synonym: "(Glucomannan)n" RELATED [kegg.compound]
synonym: "(Glucomannan)n+1" RELATED [kegg.compound]
synonym: "Glucomannan" RELATED [kegg.compound]
synonym: "Glucomannoglycan" RELATED [kegg.compound]
xref: cas:76081-94-2 {source="cas"}
xref: kegg.compound:C01810 {source="kegg.compound"}
xref: kegg.compound:C02101 {source="kegg.compound"}
xref: kegg.glycan:G11598 {source="kegg.glycan"}
xref: pubmed:12356785 {source="pubmed"}
xref: pubmed:12569112 {source="pubmed"}
xref: pubmed:14983741 {source="pubmed"}
xref: pubmed:19108925 {source="pubmed"}
xref: pubmed:2840365 {source="pubmed"}
xref: pubmed:6096282 {source="pubmed"}
xref: pubmed:7872224 {source="pubmed"}
xref: pubmed:8365697 {source="pubmed"}
xref: pubmed:9742462 {source="pubmed"}
xref: reaxys:11315759 {source="reaxys"}
xref: reaxys:8188346 {source="reaxys"}
is_a: CHEBI:61266 ! hemicellulose

[Term]
id: CHEBI:17029
name: chitin
namespace: chebi_ontology
alt_id: CHEBI:13962
alt_id: CHEBI:23099
alt_id: CHEBI:3596
def: "An aminoglycan consisting of β-(1→4)-linked <em>N</em>-acetyl-<small>D</small>-glucosamine residues." []
subset: 3:STAR
synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" RELATED IUPAC:NAME [iupac]
synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [kegg.compound]
synonym: "[4)-beta-D-GlcpNAc(1->]n" RELATED [iupac]
synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [kegg.compound]
synonym: "Chitin" RELATED [kegg.compound]
synonym: "chitin" RELATED [uniprot_ft]
synonym: "chitin" RELATED [iupac]
xref: cas:1398-61-4 {source="cas"}
xref: kegg.compound:C00461 {source="kegg.compound"}
xref: kegg.glycan:G10483 {source="kegg.glycan"}
is_a: CDNO:0000008 ! insoluble dietary fibre
is_a: CDNO:0000032 ! high molecular weight dietary fibre
is_a: CDNO:0000036 ! added dietary fibre
is_a: CDNO:0000043 ! non-starch non-cellulosic polysaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C8H13NO5)n.H2O" xsd:string
property_value: chemrof:inchi_key_string "OVRNDRQMDRJTHS-FMDGEEDCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1" xsd:string
property_value: chemrof:mass "221.209" xsd:decimal
property_value: chemrof:monoisotopic_mass "221.08994" xsd:decimal
property_value: chemrof:smiles_string "[H]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" xsd:string

[Term]
id: CHEBI:17043
name: biphenyl-2-ol
namespace: chebi_ontology
alt_id: CHEBI:1146
alt_id: CHEBI:11591
alt_id: CHEBI:19629
def: "A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits." []
subset: 3:STAR
synonym: "2-Biphenylol" RELATED [kegg.compound]
synonym: "2-Hydroxybiphenyl" RELATED [kegg.compound]
synonym: "2-Phenylphenol" RELATED [kegg.compound]
synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "[1,1'-biphenyl]-2-ol" RELATED IUPAC:NAME [iupac]
synonym: "biphenyl-2-ol" RELATED [uniprot_ft]
synonym: "o-diphenylol" RELATED [chemidplus]
synonym: "o-hydroxybiphenyl" RELATED [chemidplus]
synonym: "o-hydroxydiphenyl" RELATED [nist]
synonym: "o-phenylphenol" RELATED [chemidplus]
synonym: "Orthophenyl phenol" RELATED [kegg.compound]
xref: cas:90-43-7 {source="cas"}
xref: drugcentral:4768 {source="drugcentral"}
xref: hmdb:HMDB0032582 {source="hmdb"}
xref: kegg.compound:C02499 {source="kegg.compound"}
xref: kegg.drug:D08367 {source="kegg.drug"}
xref: ppdb:1340 {source="ppdb"}
xref: pubmed:14753781 {source="pubmed"}
xref: pubmed:23156781 {source="pubmed"}
xref: pubmed:23665931 {source="pubmed"}
xref: pubmed:24525378 {source="pubmed"}
xref: reaxys:606907 {source="reaxys"}
xref: umbbd.compound:c0269 {source="umbbd.compound"}
xref: wikipedia.en:Biphenyl-2-ol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H10O" xsd:string
property_value: chemrof:inchi_key_string "LLEMOWNGBBNAJR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" xsd:string
property_value: chemrof:mass "170.211" xsd:decimal
property_value: chemrof:monoisotopic_mass "170.07316" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccccc1-c1ccccc1" xsd:string

[Term]
id: CHEBI:17051
name: fluoride
namespace: chebi_ontology
alt_id: CHEBI:14271
alt_id: CHEBI:49593
alt_id: CHEBI:5113
subset: 3:STAR
synonym: "F(-)" RELATED [iupac]
synonym: "F-" RELATED [kegg.compound]
synonym: "Fluoride" EXACT [KEGG_COMPOUND]
synonym: "Fluoride" RELATED [kegg.compound]
synonym: "fluoride" EXACT IUPAC:NAME [IUPAC]
synonym: "fluoride" RELATED IUPAC:NAME [iupac]
synonym: "fluoride" RELATED [uniprot_ft]
synonym: "FLUORIDE ION" RELATED [pdb-ccd]
synonym: "Fluoride ion" RELATED [kegg.compound]
synonym: "fluoride(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "fluoride(1-)" RELATED IUPAC:NAME [iupac]
synonym: "Fluorine anion" RELATED [nist]
xref: cas:16984-48-8 {source="cas"}
xref: gmelin:14905 {source="gmelin"}
xref: kegg.compound:C00742 {source="kegg.compound"}
xref: pdb-ccd:F {source="pdb-ccd"}
is_a: CDNO:0000024 ! dietary fluorine
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "F" xsd:string
property_value: chemrof:inchi_key_string "KRHYYFGTRYWZRS-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/FH/h1H/p-1" xsd:string
property_value: chemrof:mass "18.998" xsd:decimal
property_value: chemrof:monoisotopic_mass "18.99895" xsd:decimal
property_value: chemrof:smiles_string "[F-]" xsd:string

[Term]
id: CHEBI:17113
name: erythritol
namespace: chebi_ontology
alt_id: CHEBI:14215
alt_id: CHEBI:23946
alt_id: CHEBI:372804
alt_id: CHEBI:44263
alt_id: CHEBI:4840
def: "The <i>meso</i>-diastereomer of butane-1,2,3,4-tetrol." []
subset: 3:STAR
synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [iupac]
synonym: "Erythrit" RELATED [nist]
synonym: "Erythrite" RELATED [kegg.compound]
synonym: "Erythritol" RELATED [kegg.compound]
synonym: "erythritol" RELATED [uniprot_ft]
synonym: "erythro-tetritol" RELATED [iupac]
synonym: "Erythrol" RELATED [kegg.compound]
synonym: "L-erythritol" RELATED [chebi]
synonym: "MESO-ERYTHRITOL" EXACT [PDBeChem]
synonym: "MESO-ERYTHRITOL" RELATED [pdb-ccd]
synonym: "meso-erythritol" EXACT IUPAC:NAME [IUPAC]
synonym: "meso-erythritol" RELATED IUPAC:NAME [iupac]
synonym: "mesoerythritol" RELATED [chemidplus]
synonym: "Phycite" RELATED [kegg.compound]
synonym: "Phycitol" RELATED [kegg.compound]
xref: beilstein:1719753 {source="beilstein"}
xref: cas:149-32-6 {source="cas"}
xref: drugbank:DB04481 {source="drugbank"}
xref: gmelin:82499 {source="gmelin"}
xref: hmdb:HMDB0002994 {source="hmdb"}
xref: kegg.compound:C00503 {source="kegg.compound"}
xref: knapsack:C00001161 {source="knapsack"}
xref: metacyc.compound:ERYTHRITOL {source="metacyc.compound"}
xref: pdb-ccd:MRY {source="pdb-ccd"}
xref: pmc:PMC9193570 {source="pmc"}
xref: pubmed:12639570 {source="pubmed"}
xref: pubmed:163226 {source="pubmed"}
xref: pubmed:16901854 {source="pubmed"}
xref: pubmed:17336832 {source="pubmed"}
xref: pubmed:17979222 {source="pubmed"}
xref: pubmed:18369603 {source="pubmed"}
xref: pubmed:19632091 {source="pubmed"}
xref: pubmed:19804861 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:23421980 {source="pubmed"}
xref: pubmed:23574577 {source="pubmed"}
xref: pubmed:23890177 {source="pubmed"}
xref: pubmed:24643482 {source="pubmed"}
xref: pubmed:25108762 {source="pubmed"}
xref: pubmed:35289142 {source="pubmed"}
xref: pubmed:35364613 {source="pubmed"}
xref: pubmed:35575772 {source="pubmed"}
xref: pubmed:36276829 {source="pubmed"}
xref: pubmed:36354105 {source="pubmed"}
xref: pubmed:36478868 {source="pubmed"}
xref: pubmed:36547619 {source="pubmed"}
xref: pubmed:36615861 {source="pubmed"}
xref: pubmed:36849732 {source="pubmed"}
xref: pubmed:9862657 {source="pubmed"}
xref: reaxys:1735878 {source="reaxys"}
xref: wikipedia.en:Erythritol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H10O4" xsd:string
property_value: chemrof:inchi_key_string "UNXHWFMMPAWVPI-ZXZARUISSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" xsd:string
property_value: chemrof:mass "122.12" xsd:decimal
property_value: chemrof:monoisotopic_mass "122.05791" xsd:decimal
property_value: chemrof:smiles_string "OC[C@@H](O)[C@@H](O)CO" xsd:string

[Term]
id: CHEBI:17151
name: xylitol
namespace: chebi_ontology
alt_id: CHEBI:10078
alt_id: CHEBI:15328
alt_id: CHEBI:253147
alt_id: CHEBI:27339
alt_id: CHEBI:46522
alt_id: CHEBI:60939
def: "A pentitol (five-carbon sugar alcohol) having <i>meso</i>-configuration, being derived from xylose by reduction of the carbonyl group." []
subset: 3:STAR
synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" RELATED [chembl]
synonym: "(2R,3r,4S)-pentane-1,2,3,4,5-pentol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3r,4S)-pentane-1,2,3,4,5-pentol" RELATED IUPAC:NAME [iupac]
synonym: "D-XYLITOL" RELATED [pdb-ccd]
synonym: "L-xylitol" RELATED [chebi]
synonym: "meso-xylitol" EXACT IUPAC:NAME [IUPAC]
synonym: "meso-xylitol" RELATED IUPAC:NAME [iupac]
synonym: "Xylit" RELATED [chebi]
synonym: "xylite" RELATED [nist]
synonym: "Xylitol" RELATED [kegg.compound]
synonym: "xylitol" RELATED [uniprot_ft]
xref: cas:87-99-0 {source="cas"}
xref: drugbank:DB01904 {source="drugbank"}
xref: drugcentral:4604 {source="drugcentral"}
xref: gmelin:82893 {source="gmelin"}
xref: hmdb:HMDB0002917 {source="hmdb"}
xref: kegg.compound:C00379 {source="kegg.compound"}
xref: kegg.drug:D00061 {source="kegg.drug"}
xref: metacyc.compound:XYLITOL {source="metacyc.compound"}
xref: pdb-ccd:XYL {source="pdb-ccd"}
xref: pubmed:11154411 {source="pubmed"}
xref: pubmed:11163479 {source="pubmed"}
xref: pubmed:12061879 {source="pubmed"}
xref: pubmed:15377394 {source="pubmed"}
xref: pubmed:16708791 {source="pubmed"}
xref: pubmed:16901854 {source="pubmed"}
xref: pubmed:17216457 {source="pubmed"}
xref: pubmed:17216458 {source="pubmed"}
xref: pubmed:17336832 {source="pubmed"}
xref: pubmed:17979222 {source="pubmed"}
xref: pubmed:18316079 {source="pubmed"}
xref: pubmed:20030329 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: pubmed:22791282 {source="pubmed"}
xref: pubmed:23247825 {source="pubmed"}
xref: pubmed:23287496 {source="pubmed"}
xref: pubmed:23338824 {source="pubmed"}
xref: pubmed:23589387 {source="pubmed"}
xref: pubmed:23597921 {source="pubmed"}
xref: pubmed:23615861 {source="pubmed"}
xref: pubmed:23796483 {source="pubmed"}
xref: pubmed:23916161 {source="pubmed"}
xref: pubmed:23957303 {source="pubmed"}
xref: pubmed:24012734 {source="pubmed"}
xref: pubmed:24643482 {source="pubmed"}
xref: pubmed:25108762 {source="pubmed"}
xref: reaxys:1720523 {source="reaxys"}
xref: wikipedia.en:Xylitol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H12O5" xsd:string
property_value: chemrof:inchi_key_string "HEBKCHPVOIAQTA-SCDXWVJYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" xsd:string
property_value: chemrof:mass "152.146" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.06847" xsd:decimal
property_value: chemrof:smiles_string "OC[C@@H](O)[C@H](O)[C@@H](O)CO" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[h212h]/1/" xsd:string

[Term]
id: CHEBI:17164
name: stachyose
namespace: chebi_ontology
alt_id: CHEBI:15105
alt_id: CHEBI:26749
alt_id: CHEBI:9248
def: "A tetrasaccharide consisting of sucrose having an α-<small>D</small>-galactosyl-(1→6)-α-<small>D</small>-galactosyl moiety attached at the 6-position of the glucose." []
subset: 3:STAR
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [jcbn]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [chebi]
synonym: "Stachyose" RELATED [kegg.compound]
synonym: "stachyose" RELATED [uniprot_ft]
xref: cas:10094-58-3 {source="cas"}
xref: cas:470-55-3 {source="cas"}
xref: hmdb:HMDB0003553 {source="hmdb"}
xref: kegg.compound:C01613 {source="kegg.compound"}
xref: kegg.glycan:G00278 {source="kegg.glycan"}
xref: knapsack:C00001150 {source="knapsack"}
xref: pubmed:10334866 {source="pubmed"}
xref: pubmed:10652123 {source="pubmed"}
xref: pubmed:11789231 {source="pubmed"}
xref: pubmed:1255266 {source="pubmed"}
xref: pubmed:12801075 {source="pubmed"}
xref: pubmed:16656948 {source="pubmed"}
xref: pubmed:16658766 {source="pubmed"}
xref: pubmed:16666190 {source="pubmed"}
xref: pubmed:16668659 {source="pubmed"}
xref: pubmed:18970754 {source="pubmed"}
xref: pubmed:21421343 {source="pubmed"}
xref: pubmed:7524207 {source="pubmed"}
xref: pubmed:8479952 {source="pubmed"}
xref: pubmed:8528153 {source="pubmed"}
xref: pubmed:9629861 {source="pubmed"}
xref: reaxys:1445746 {source="reaxys"}
xref: reaxys:1696669 {source="reaxys"}
xref: reaxys:74246 {source="reaxys"}
xref: wikipedia.en:Stachyose {source="wikipedia.en"}
is_a: CHEBI:74961 ! raffinose family oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H42O21" xsd:string
property_value: chemrof:inchi_key_string "UQZIYBXSHAGNOE-XNSRJBNMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" xsd:string
property_value: chemrof:mass "666.579" xsd:decimal
property_value: chemrof:monoisotopic_mass "666.22186" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/3,4,3/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3-3/a1-b2_a6-c1_c6-d1" xsd:string

[Term]
id: CHEBI:17189
is_a: CHEBI:24676 ! hydroxybenzoic acid

[Term]
id: CHEBI:17219
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:17226
name: rosmarinic acid
namespace: chebi_ontology
alt_id: CHEBI:15055
alt_id: CHEBI:26582
alt_id: CHEBI:8894
alt_id: CHEBI:8895
def: "The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of <i>trans</i>-caffeic acid." []
subset: 3:STAR
synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy- benzenepropanoic acid" RELATED [chemidplus]
synonym: "R-(+)-2-(3,4-Dihydroxycinnamoyloxy)-3-(3,4-dihydroxyphenyl)propionic acid" RELATED [chemidplus]
xref: cas:537-15-5 {source="cas"}
xref: pubmed:12482446 {source="pubmed"}
xref: pubmed:20071057 {source="pubmed"}
xref: pubmed:21364781 {source="pubmed"}
xref: pubmed:21838541 {source="pubmed"}
xref: pubmed:22236574 {source="pubmed"}
xref: pubmed:22439433 {source="pubmed"}
xref: pubmed:23016274 {source="pubmed"}
xref: pubmed:23116643 {source="pubmed"}
xref: pubmed:23122135 {source="pubmed"}
xref: pubmed:23381830 {source="pubmed"}
xref: pubmed:23414442 {source="pubmed"}
xref: pubmed:23548128 {source="pubmed"}
xref: pubmed:24085626 {source="pubmed"}
xref: pubmed:24097334 {source="pubmed"}
xref: pubmed:24262570 {source="pubmed"}
is_a: CHEBI:36281 ! caffeic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O8" xsd:string
property_value: chemrof:inchi_key_string "DOUMFZQKYFQNTF-ZZXKWVIFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+" xsd:string
property_value: chemrof:mass "360.318" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.08452" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:17234
name: glucose
namespace: chebi_ontology
alt_id: CHEBI:14313
alt_id: CHEBI:24277
alt_id: CHEBI:33929
alt_id: CHEBI:5418
def: "An aldohexose used as a source of energy and metabolic intermediate." []
subset: 3:STAR
synonym: "DL-glucose" RELATED [chebi]
synonym: "Glc" RELATED [jcbn]
synonym: "gluco-hexose" EXACT IUPAC:NAME [IUPAC]
synonym: "gluco-hexose" RELATED IUPAC:NAME [iupac]
synonym: "Glucose" EXACT [KEGG_COMPOUND]
synonym: "Glucose" RELATED [kegg.compound]
synonym: "glucose" EXACT IUPAC:NAME [IUPAC]
synonym: "glucose" RELATED IUPAC:NAME [iupac]
synonym: "Glukose" RELATED [chebi]
xref: cas:50-99-7 {source="cas"}
xref: kegg.compound:C00293 {source="kegg.compound"}
xref: wikipedia.en:Glucose {source="wikipedia.en"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal

[Term]
id: CHEBI:17254
name: 4-methylcatechol
namespace: chebi_ontology
alt_id: CHEBI:12025
alt_id: CHEBI:1897
alt_id: CHEBI:20442
alt_id: CHEBI:43962
def: "A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from <em>Picea abies</em>." []
subset: 3:STAR
synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [kegg.compound]
synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [chebi]
synonym: "2-Hydroxy-4-methylphenol" RELATED [nist]
synonym: "3,4-Dihydroxytoluene" RELATED [kegg.compound]
synonym: "3,4-dihydroxytoluene" RELATED [chebi]
synonym: "4-Methyl-1,2-benzenediol" RELATED [kegg.compound]
synonym: "4-methyl-1,2-benzenediol" RELATED [chebi]
synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [chemidplus]
synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-methylbenzene-1,2-diol" RELATED IUPAC:NAME [iupac]
synonym: "4-Methylcatechol" RELATED [kegg.compound]
synonym: "4-methylcatechol" RELATED [uniprot_ft]
synonym: "4-Methylpyrocatechol" RELATED [chemidplus]
synonym: "Homocatechol" RELATED [chemidplus]
synonym: "Homopyrocatechol" RELATED [nist]
synonym: "p-Methylcatechol" RELATED [chemidplus]
synonym: "p-Methylpyrocatechol" RELATED [chemidplus]
synonym: "Toluene-3,4-diol" RELATED [chemidplus]
xref: cas:452-86-8 {source="cas"}
xref: drugbank:DB04120 {source="drugbank"}
xref: hmdb:HMDB0000873 {source="hmdb"}
xref: kegg.compound:C06730 {source="kegg.compound"}
xref: knapsack:C00002660 {source="knapsack"}
xref: pdb-ccd:MCT {source="pdb-ccd"}
xref: pubmed:18499097 {source="pubmed"}
xref: reaxys:636512 {source="reaxys"}
xref: umbbd.compound:c0126 {source="umbbd.compound"}
xref: wikipedia.en:4-Methylcatechol {source="wikipedia.en"}
is_a: CHEBI:18135 ! catechol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8O2" xsd:string
property_value: chemrof:inchi_key_string "ZBCATMYQYDCTIZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" xsd:string
property_value: chemrof:mass "124.139" xsd:decimal
property_value: chemrof:monoisotopic_mass "124.05243" xsd:decimal
property_value: chemrof:smiles_string "Cc1ccc(O)c(O)c1" xsd:string

[Term]
id: CHEBI:17268
name: myo-inositol
namespace: chebi_ontology
alt_id: CHEBI:10601
alt_id: CHEBI:12826
alt_id: CHEBI:12831
alt_id: CHEBI:25451
alt_id: CHEBI:43559
def: "An inositol having <i>myo</i>- configuration." []
subset: 3:STAR
synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [iupac]
synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [pdb-ccd]
synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [iupac]
synonym: "1D-myo-Inositol" RELATED [kegg.compound]
synonym: "1L-myo-Inositol" RELATED [kegg.compound]
synonym: "Bios I" RELATED [kegg.compound]
synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [chemidplus]
synonym: "Cyclohexitol" RELATED [kegg.compound]
synonym: "D-myo-Inositol" RELATED [kegg.compound]
synonym: "Dambose" RELATED [kegg.compound]
synonym: "i-inositol" RELATED [chebi]
synonym: "inosite" RELATED [chebi]
synonym: "Inositol" RELATED [kegg.compound]
synonym: "Ins" RELATED [chebi]
synonym: "L-myo-Inositol" RELATED [kegg.compound]
synonym: "Meat sugar" RELATED [kegg.compound]
synonym: "meso-Inositol" RELATED [kegg.compound]
synonym: "myo-Inositol" EXACT [KEGG_COMPOUND]
synonym: "myo-Inositol" RELATED [kegg.compound]
synonym: "myo-inositol" EXACT IUPAC:NAME [IUPAC]
synonym: "myo-inositol" RELATED IUPAC:NAME [iupac]
synonym: "myo-inositol" RELATED [uniprot_ft]
synonym: "Myoinositol" RELATED [hmdb]
xref: cas:87-89-8 {source="cas"}
xref: drugbank:DB03106 {source="drugbank"}
xref: drugcentral:1444 {source="drugcentral"}
xref: gmelin:82918 {source="gmelin"}
xref: hmdb:HMDB0000211 {source="hmdb"}
xref: kegg.compound:C00137 {source="kegg.compound"}
xref: kegg.drug:D08079 {source="kegg.drug"}
xref: knapsack:C00001164 {source="knapsack"}
xref: metacyc.compound:MYO-INOSITOL {source="metacyc.compound"}
xref: pdb-ccd:INS {source="pdb-ccd"}
xref: pubmed:11034685 {source="pubmed"}
xref: pubmed:11244303 {source="pubmed"}
xref: pubmed:11323092 {source="pubmed"}
xref: pubmed:11772411 {source="pubmed"}
xref: pubmed:12478879 {source="pubmed"}
xref: pubmed:12832083 {source="pubmed"}
xref: pubmed:14583919 {source="pubmed"}
xref: pubmed:14681857 {source="pubmed"}
xref: pubmed:15181167 {source="pubmed"}
xref: pubmed:15295080 {source="pubmed"}
xref: pubmed:15558078 {source="pubmed"}
xref: pubmed:16410747 {source="pubmed"}
xref: pubmed:1694860 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17722064 {source="pubmed"}
xref: pubmed:18650262 {source="pubmed"}
xref: pubmed:18854045 {source="pubmed"}
xref: pubmed:19097871 {source="pubmed"}
xref: pubmed:19383710 {source="pubmed"}
xref: pubmed:22285975 {source="pubmed"}
xref: pubmed:22461977 {source="pubmed"}
xref: pubmed:22517104 {source="pubmed"}
xref: pubmed:838172 {source="pubmed"}
xref: reaxys:1907329 {source="reaxys"}
xref: wikipedia.en:Inositol {source="wikipedia.en"}
is_a: CHEBI:17401 ! myo-inositol hexakisphosphate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:inchi_key_string "CDAISMWEOUEBRE-GPIVLXJGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal
property_value: chemrof:smiles_string "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:17276
name: phloretin
namespace: chebi_ontology
alt_id: CHEBI:14787
alt_id: CHEBI:26014
alt_id: CHEBI:42649
alt_id: CHEBI:8111
def: "A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [chebi]
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" RELATED IUPAC:NAME [iupac]
synonym: "Phloretin" RELATED [kegg.compound]
synonym: "phloretin" RELATED [uniprot_ft]
xref: cas:60-82-2 {source="cas"}
xref: drugbank:DB07810 {source="drugbank"}
xref: hmdb:HMDB0003306 {source="hmdb"}
xref: kegg.compound:C00774 {source="kegg.compound"}
xref: knapsack:C00007936 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6221 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12120525 {source="lipidmaps"}
xref: metacyc.compound:PHLORETIN {source="metacyc.compound"}
xref: patent:CN102701938 {source="patent"}
xref: patent:CN103230408 {source="patent"}
xref: pdb-ccd:G50 {source="pdb-ccd"}
xref: pubmed:18767070 {source="pubmed"}
xref: pubmed:23907072 {source="pubmed"}
xref: pubmed:24487097 {source="pubmed"}
xref: pubmed:7126563 {source="pubmed"}
xref: reaxys:1887240 {source="reaxys"}
xref: wikipedia.en:Phloretin {source="wikipedia.en"}
is_a: CHEBI:71230 ! dihydrochalcones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O5" xsd:string
property_value: chemrof:inchi_key_string "VGEREEWJJVICBM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" xsd:string
property_value: chemrof:mass "274.272" xsd:decimal
property_value: chemrof:monoisotopic_mass "274.08412" xsd:decimal
property_value: chemrof:smiles_string "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O" xsd:string

[Term]
id: CHEBI:17306
name: maltose
namespace: chebi_ontology
alt_id: CHEBI:14568
alt_id: CHEBI:25144
alt_id: CHEBI:6668
def: "A glycosylglucose consisting of two <small>D</small>-glucopyranose units connected by an α-(1→4)-linkage." []
subset: 3:STAR
synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [kegg.compound]
synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [nist]
synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [nist]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [iupac]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [nist]
synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [iupac]
synonym: "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose" RELATED [kegg.compound]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC:NAME [IUPAC]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" RELATED IUPAC:NAME [iupac]
synonym: "alpha-malt sugar" RELATED [nist]
synonym: "Cextromaltose" RELATED [nist]
synonym: "D-(+)-maltose" RELATED [chemidplus]
synonym: "D-maltose" RELATED [nist]
synonym: "D-maltose" RELATED [uniprot_ft]
synonym: "Malt sugar" RELATED [kegg.compound]
synonym: "maltobiose" RELATED [nist]
synonym: "Maltose" RELATED [kegg.compound]
synonym: "Malzzucker" RELATED [chebi]
xref: cas:69-79-4 {source="cas"}
xref: drugbank:DB03323 {source="drugbank"}
xref: kegg.compound:C00208 {source="kegg.compound"}
xref: kegg.drug:D00044 {source="kegg.drug"}
xref: kegg.glycan:G00275 {source="kegg.glycan"}
xref: knapsack:C00001140 {source="knapsack"}
xref: pubmed:16332759 {source="pubmed"}
xref: pubmed:17723085 {source="pubmed"}
xref: pubmed:22094343 {source="pubmed"}
xref: pubmed:22185612 {source="pubmed"}
xref: pubmed:22246222 {source="pubmed"}
xref: pubmed:22252265 {source="pubmed"}
xref: pubmed:22411612 {source="pubmed"}
xref: pubmed:22424089 {source="pubmed"}
xref: pubmed:22451670 {source="pubmed"}
xref: pubmed:22469630 {source="pubmed"}
xref: pubmed:22529943 {source="pubmed"}
xref: pubmed:22573161 {source="pubmed"}
xref: pubmed:22669197 {source="pubmed"}
xref: reaxys:1292747 {source="reaxys"}
xref: wikipedia.en:Maltose {source="wikipedia.en"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:36233 ! disaccharide
is_a: CHEBI:50699 ! oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "GUBGYTABKSRVRQ-PICCSMPSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2/a4-b1" xsd:string

[Term]
id: CHEBI:17309
name: pectin
namespace: chebi_ontology
alt_id: CHEBI:14741
alt_id: CHEBI:26180
alt_id: CHEBI:7946
def: "A heteropolysaccharide containing a large proportion of <small>D</small>-galactopyranosyluronic acid residues in α-(1→4) linkage, of which the hydroxy groups at positions C2 and C3  may be acetylated and carboxy groups at positions C6 may be esterified to varying degrees by methyl groups or be partially or completely converted into salts." []
subset: 3:STAR
synonym: "pectic substance" RELATED [chebi]
synonym: "Pectin" RELATED [kegg.compound]
synonym: "pectina" RELATED [chebi]
synonym: "pectinas" RELATED [chebi]
synonym: "pectine" RELATED [chebi]
synonym: "pectines" RELATED [chebi]
synonym: "pectins" RELATED [chebi]
synonym: "Pektin" RELATED [chebi]
synonym: "Pektine" RELATED [chebi]
synonym: "Poly(1,4-alpha-D-galacturonide)" RELATED [kegg.compound]
synonym: "poly[(1->4)-alpha-D-GalpA]" RELATED [chebi]
xref: cas:9000-69-5 {source="cas"}
xref: drugbank:DB11158 {source="drugbank"}
xref: foodb.food:FDB023162 {source="foodb.food"}
xref: glytoucan:G72929NG {source="glytoucan"}
xref: hmdb:HMDB0003402 {source="hmdb"}
xref: kegg.compound:C00714 {source="kegg.compound"}
xref: kegg.drug:D02316 {source="kegg.drug"}
xref: kegg.glycan:G10591 {source="kegg.glycan"}
xref: metacyc.compound:Pectin {source="metacyc.compound"}
xref: pubmed:10093966 {source="pubmed"}
xref: pubmed:17930085 {source="pubmed"}
xref: pubmed:24751282 {source="pubmed"}
xref: pubmed:24798790 {source="pubmed"}
xref: pubmed:39829568 {source="pubmed"}
xref: pubmed:40376805 {source="pubmed"}
xref: pubmed:7446458 {source="pubmed"}
xref: pubmed:7960137 {source="pubmed"}
xref: pubmed:890983 {source="pubmed"}
xref: reaxys:8539058 {source="reaxys"}
xref: wikipedia.en:Pectin {source="wikipedia.en"}
is_a: CDNO:0000006 ! soluble dietary fibre
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:17327
name: phytol
namespace: chebi_ontology
alt_id: CHEBI:14836
alt_id: CHEBI:26121
alt_id: CHEBI:8193
def: "A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15." []
subset: 3:STAR
synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [chebi]
synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" RELATED IUPAC:NAME [iupac]
synonym: "Phytol" RELATED [kegg.compound]
synonym: "phytol" RELATED [uniprot_ft]
synonym: "trans-Phytol" RELATED [chemidplus]
xref: cas:150-86-7 {source="cas"}
xref: cas:7541-49-3 {source="cas"}
xref: hmdb:HMDB0002019 {source="hmdb"}
xref: kegg.compound:C01389 {source="kegg.compound"}
xref: knapsack:C00003467 {source="knapsack"}
xref: lipidmaps:LMPR0104010002 {source="lipidmaps"}
xref: metacyc.compound:PHYTOL {source="metacyc.compound"}
xref: pubmed:17015885 {source="pubmed"}
xref: pubmed:24333358 {source="pubmed"}
xref: pubmed:24392173 {source="pubmed"}
xref: pubmed:24422895 {source="pubmed"}
xref: reaxys:7855349 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H40O" xsd:string
property_value: chemrof:inchi_key_string "BOTWFXYSPFMFNR-PYDDKJGSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" xsd:string
property_value: chemrof:mass "296.539" xsd:decimal
property_value: chemrof:monoisotopic_mass "296.30792" xsd:decimal
property_value: chemrof:smiles_string "C/C(=CCO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" xsd:string

[Term]
id: CHEBI:17336
name: all-trans-retinol
namespace: chebi_ontology
alt_id: CHEBI:12783
alt_id: CHEBI:22349
alt_id: CHEBI:8816
def: "A retinol in which all four exocyclic double bonds have <i>E</i>- (<i>trans</i>-) geometry." []
subset: 3:STAR
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [iupac]
synonym: "(all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol" RELATED [hmdb]
synonym: "all-trans retinol" RELATED [chemidplus]
synonym: "all-trans-Retinol" EXACT [KEGG_COMPOUND]
synonym: "all-trans-Retinol" RELATED [kegg.compound]
synonym: "all-trans-retinol" EXACT IUPAC:NAME [IUPAC]
synonym: "all-trans-retinol" RELATED IUPAC:NAME [iupac]
synonym: "all-trans-retinol" RELATED [uniprot_ft]
synonym: "all-trans-retinyl alcohol" RELATED [chemidplus]
synonym: "all-trans-vitamin A" RELATED [chemidplus]
synonym: "all-trans-vitamin A alcohol" RELATED [nist]
synonym: "Alphalin" RELATED BRAND:NAME [chemidplus]
synonym: "Aquasol A" RELATED BRAND:NAME [kegg.drug]
synonym: "Chocola A" RELATED BRAND:NAME [chemidplus]
synonym: "retinol" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "retinol (vit A)" RELATED [drugcentral]
synonym: "retinolum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "trans-retinol" RELATED [hmdb]
synonym: "vitamin A" RELATED [kegg.compound]
synonym: "vitamin A alcohol" RELATED [chemidplus]
synonym: "Vitamin A1" RELATED [kegg.compound]
synonym: "vitamin A1" RELATED [chebi]
synonym: "vitamin A1 alcohol" RELATED [chemidplus]
xref: beilstein:403040 {source="beilstein"}
xref: cas:11103-57-4 {source="cas"}
xref: cas:68-26-8 {source="cas"}
xref: chemspider:393012 {source="chemspider"}
xref: drugbank:DB00162 {source="drugbank"}
xref: drugcentral:2831 {source="drugcentral"}
xref: gmelin:247497 {source="gmelin"}
xref: hmdb:HMDB0000305 {source="hmdb"}
xref: kegg.compound:C00473 {source="kegg.compound"}
xref: kegg.compound:C17276 {source="kegg.compound"}
xref: kegg.drug:D00069 {source="kegg.drug"}
xref: kegg.drug:D06543 {source="kegg.drug"}
xref: knapsack:C00031437 {source="knapsack"}
xref: lipidmaps:LMPR01090001 {source="lipidmaps"}
xref: metacyc.compound:CPD-13524 {source="metacyc.compound"}
xref: pdb-ccd:RTL {source="pdb-ccd"}
xref: pubmed:10637381 {source="pubmed"}
xref: pubmed:12074187 {source="pubmed"}
xref: pubmed:12221269 {source="pubmed"}
xref: pubmed:12229281 {source="pubmed"}
xref: pubmed:12548314 {source="pubmed"}
xref: pubmed:12600856 {source="pubmed"}
xref: pubmed:1414975 {source="pubmed"}
xref: pubmed:15041701 {source="pubmed"}
xref: pubmed:15051608 {source="pubmed"}
xref: pubmed:15531678 {source="pubmed"}
xref: pubmed:15622799 {source="pubmed"}
xref: pubmed:15929633 {source="pubmed"}
xref: pubmed:16469975 {source="pubmed"}
xref: pubmed:16507353 {source="pubmed"}
xref: pubmed:16825693 {source="pubmed"}
xref: pubmed:17790232 {source="pubmed"}
xref: pubmed:19264891 {source="pubmed"}
xref: pubmed:20697621 {source="pubmed"}
xref: pubmed:2217163 {source="pubmed"}
xref: pubmed:22444309 {source="pubmed"}
xref: pubmed:2295828 {source="pubmed"}
xref: pubmed:25478840 {source="pubmed"}
xref: pubmed:30510477 {source="pubmed"}
xref: pubmed:31484771 {source="pubmed"}
xref: pubmed:7971717 {source="pubmed"}
xref: pubmed:8464067 {source="pubmed"}
xref: pubmed:8496140 {source="pubmed"}
xref: pubmed:9155646 {source="pubmed"}
xref: pubmed:9736606 {source="pubmed"}
xref: wikipedia.en:Retinol {source="wikipedia.en"}
is_a: CHEBI:12777 ! vitamin A
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H30O" xsd:string
property_value: chemrof:inchi_key_string "FPIPGXGPPPQFEQ-OVSJKPMPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string
property_value: chemrof:mass "286.459" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.22967" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:17351
name: linoleic acid
namespace: chebi_ontology
alt_id: CHEBI:25047
alt_id: CHEBI:42395
alt_id: CHEBI:6479
def: "An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have <i>Z</i> (<i>cis</i>) stereochemistry." []
subset: 3:STAR
synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [kegg.compound]
synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [nist]
synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [kegg.compound]
synonym: "9Z,12Z-octadecadienoic acid" RELATED [lipidmaps]
synonym: "acide cis-linoleique" RELATED [chebi]
synonym: "acide linoleique" RELATED [chebi]
synonym: "acido linoleico" RELATED [chebi]
synonym: "all-cis-9,12-octadecadienoic acid" RELATED [chebi]
synonym: "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico" RELATED [chebi]
synonym: "C18:2, n-6,9 all-cis" RELATED [chebi]
synonym: "cis,cis-9,12-octadecadienoic acid" RELATED [chebi]
synonym: "cis,cis-linoleic acid" RELATED [chebi]
synonym: "cis,cis-linoleic acid" RELATED [nist]
synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [chemidplus]
synonym: "LA" RELATED [chebi]
synonym: "LINOLEIC ACID" RELATED [pdb-ccd]
synonym: "Linoleic acid" RELATED [kegg.compound]
synonym: "linolic acid" RELATED [chebi]
xref: cas:60-33-3 {source="cas"}
xref: drugcentral:3323 {source="drugcentral"}
xref: gmelin:57557 {source="gmelin"}
xref: hmdb:HMDB0000673 {source="hmdb"}
xref: kegg.compound:C01595 {source="kegg.compound"}
xref: knapsack:C00001224 {source="knapsack"}
xref: lipidmaps:LMFA01030120 {source="lipidmaps"}
xref: metacyc.compound:LINOLEIC_ACID {source="metacyc.compound"}
xref: pdb-ccd:EIC {source="pdb-ccd"}
xref: pubmed:11113630 {source="pubmed"}
xref: pubmed:11304127 {source="pubmed"}
xref: pubmed:11322990 {source="pubmed"}
xref: pubmed:14667063 {source="pubmed"}
xref: pubmed:14993245 {source="pubmed"}
xref: pubmed:15115315 {source="pubmed"}
xref: pubmed:15642793 {source="pubmed"}
xref: pubmed:15969511 {source="pubmed"}
xref: pubmed:16254037 {source="pubmed"}
xref: pubmed:16563718 {source="pubmed"}
xref: pubmed:17647039 {source="pubmed"}
xref: pubmed:18044828 {source="pubmed"}
xref: pubmed:18990554 {source="pubmed"}
xref: pubmed:19628674 {source="pubmed"}
xref: pubmed:19936816 {source="pubmed"}
xref: pubmed:23900039 {source="pubmed"}
xref: pubmed:24081493 {source="pubmed"}
xref: pubmed:6205897 {source="pubmed"}
xref: reaxys:1727101 {source="reaxys"}
xref: wikipedia.en:Linoleic_acid {source="wikipedia.en"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H32O2" xsd:string
property_value: chemrof:inchi_key_string "OYHQOLUKZRVURQ-HZJYTTRNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" xsd:string
property_value: chemrof:mass "280.452" xsd:decimal
property_value: chemrof:monoisotopic_mass "280.24023" xsd:decimal
property_value: chemrof:smiles_string "CCCCC/C=CC/C=CCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:17359
name: sulfite
namespace: chebi_ontology
alt_id: CHEBI:15139
alt_id: CHEBI:45548
def: "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H<small><sub>2</sub></small>SO<small><sub>3</sub></small>)." []
subset: 3:STAR
synonym: "[SO3](2-)" RELATED [iupac]
synonym: "SO3" RELATED [chebi]
synonym: "SO3(2-)" RELATED [iupac]
synonym: "sulfite" EXACT IUPAC:NAME [IUPAC]
synonym: "sulfite" RELATED IUPAC:NAME [iupac]
synonym: "sulfite" RELATED [uniprot_ft]
synonym: "SULFITE ION" RELATED [pdb-ccd]
synonym: "sulphite" RELATED [chebi]
synonym: "trioxidosulfate(2-)" EXACT IUPAC:NAME [IUPAC]
synonym: "trioxidosulfate(2-)" RELATED IUPAC:NAME [iupac]
synonym: "trioxosulfate(2-)" EXACT IUPAC:NAME [IUPAC]
synonym: "trioxosulfate(2-)" RELATED IUPAC:NAME [iupac]
synonym: "trioxosulfate(IV)" EXACT IUPAC:NAME [IUPAC]
synonym: "trioxosulfate(IV)" RELATED IUPAC:NAME [iupac]
xref: cas:14265-45-3 {source="cas"}
xref: gmelin:1449 {source="gmelin"}
xref: pdb-ccd:SO3 {source="pdb-ccd"}
is_a: CDNO:0000021 ! dietary sulfur
property_value: chemrof:charge "-2" xsd:integer
property_value: chemrof:generalized_empirical_formula "O3S" xsd:string
property_value: chemrof:inchi_key_string "LSNNMFCWUKXFEE-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string
property_value: chemrof:mass "80.064" xsd:decimal
property_value: chemrof:monoisotopic_mass "79.95791" xsd:decimal
property_value: chemrof:smiles_string "O=S([O-])[O-]" xsd:string

[Term]
id: CHEBI:17395
name: cis-caffeic acid
namespace: chebi_ontology
alt_id: CHEBI:13929
alt_id: CHEBI:19880
alt_id: CHEBI:19881
alt_id: CHEBI:22979
alt_id: CHEBI:3292
alt_id: CHEBI:36089
def: "The <i>cis</i>-isomer of caffeic acid." []
subset: 3:STAR
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3,4-Dihydroxycinnamic acid" RELATED [kegg.compound]
synonym: "Caffeate" RELATED [kegg.compound]
synonym: "Caffeic acid" RELATED [kegg.compound]
synonym: "cis-Caffeic acid" RELATED [kegg.compound]
xref: cas:331-39-5 {source="cas"}
xref: drugbank:DB01880 {source="drugbank"}
xref: hmdb:HMDB0001964 {source="hmdb"}
xref: kegg.compound:C01481 {source="kegg.compound"}
xref: metacyc.compound:CPD-8098 {source="metacyc.compound"}
xref: pubmed:19812218 {source="pubmed"}
xref: pubmed:19952409 {source="pubmed"}
xref: pubmed:24088646 {source="pubmed"}
xref: pubmed:24138287 {source="pubmed"}
xref: pubmed:24206679 {source="pubmed"}
xref: reaxys:2210884 {source="reaxys"}
is_a: CHEBI:36281 ! caffeic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O4" xsd:string
property_value: chemrof:inchi_key_string "QAIPRVGONGVQAS-RQOWECAXSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-" xsd:string
property_value: chemrof:mass "180.159" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.04226" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)/C=Cc1ccc(O)c(O)c1" xsd:string

[Term]
id: CHEBI:17401
name: myo-inositol hexakisphosphate
namespace: chebi_ontology
alt_id: CHEBI:10603
alt_id: CHEBI:11366
alt_id: CHEBI:12829
alt_id: CHEBI:12832
alt_id: CHEBI:19200
def: "A <i>myo</i>-inositol hexakisphosphate in which each hydroxy group of <i>myo</i>-inositol is monophosphorylated." []
subset: 3:STAR
synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [kegg.compound]
synonym: "1D-myo-Inositol hexakisphosphate" RELATED [kegg.compound]
synonym: "acide fytique" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "acido fitico" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "acidum fyticum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [kegg.compound]
synonym: "Inosithexaphosphorsaeure" RELATED [chemidplus]
synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [chebi]
synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC:NAME [IUPAC]
synonym: "myo-inositol hexakis(dihydrogen phosphate)" RELATED IUPAC:NAME [iupac]
synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG_COMPOUND]
synonym: "myo-Inositol hexakisphosphate" RELATED [kegg.compound]
synonym: "Phytate" RELATED [kegg.compound]
synonym: "phytate" EXACT []
synonym: "Phytic acid" RELATED [kegg.compound]
synonym: "Phytine" RELATED [chemidplus]
synonym: "Saeure des phytins" RELATED [chemidplus]
xref: cas:83-86-3 {source="cas"}
xref: drugcentral:3465 {source="drugcentral"}
xref: kegg.compound:C01204 {source="kegg.compound"}
xref: metacyc.compound:HEXAKISPHOSPHATE {source="metacyc.compound"}
xref: pubmed:11217149 {source="pubmed"}
xref: pubmed:11545369 {source="pubmed"}
xref: pubmed:12070948 {source="pubmed"}
xref: pubmed:12162428 {source="pubmed"}
xref: pubmed:12816787 {source="pubmed"}
xref: pubmed:12949395 {source="pubmed"}
xref: pubmed:15325752 {source="pubmed"}
xref: pubmed:15743020 {source="pubmed"}
xref: pubmed:15918884 {source="pubmed"}
xref: pubmed:15952339 {source="pubmed"}
xref: pubmed:15998131 {source="pubmed"}
xref: pubmed:16438310 {source="pubmed"}
xref: pubmed:17162330 {source="pubmed"}
xref: pubmed:18536177 {source="pubmed"}
xref: pubmed:19331859 {source="pubmed"}
xref: pubmed:21292245 {source="pubmed"}
xref: pubmed:22023391 {source="pubmed"}
xref: pubmed:6095072 {source="pubmed"}
xref: reaxys:2201952 {source="reaxys"}
xref: wikipedia.en:Phytic_acid {source="wikipedia.en"}
is_a: CHEBI:190516 ! organic phosphate compound
is_a: CHEBI:24848 ! inositol
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H18O24P6" xsd:string
property_value: chemrof:inchi_key_string "IMQLKJBTEOYOSI-GPIVLXJGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-" xsd:string
property_value: chemrof:mass "660.03" xsd:decimal
property_value: chemrof:monoisotopic_mass "659.86137" xsd:decimal
property_value: chemrof:smiles_string "O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O" xsd:string

[Term]
id: CHEBI:17407
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:17439
name: cyanocob(III)alamin
namespace: chebi_ontology
alt_id: CHEBI:14041
alt_id: CHEBI:23435
alt_id: CHEBI:3979
alt_id: CHEBI:48820
alt_id: CHEBI:60496
def: "A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12." []
subset: 3:STAR
synonym: "CN-Cbl" RELATED [iubmb]
synonym: "CO-CYANOCOBALAMIN" RELATED [pdb-ccd]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC:NAME [IUPAC]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" RELATED IUPAC:NAME [iupac]
synonym: "Cyanocob(III)alamin" EXACT [KEGG_COMPOUND]
synonym: "Cyanocob(III)alamin" RELATED [kegg.compound]
synonym: "cyanocob(III)alamin" EXACT IUPAC:NAME [IUPAC]
synonym: "cyanocob(III)alamin" EXACT [UniProt]
synonym: "cyanocob(III)alamin" RELATED IUPAC:NAME [iupac]
synonym: "cyanocob(III)alamin" RELATED [uniprot_ft]
synonym: "cyanocobalamin" RELATED http://purl.obolibrary.org/obo/chebi/INN [kegg.drug]
synonym: "cyanocobalamin (b12)" RELATED []
synonym: "Dicopac" RELATED [kegg.compound]
synonym: "vitamin B-12" RELATED [iubmb]
synonym: "Vitamin B12 complex" RELATED [kegg.compound]
xref: cas:68-19-9 {source="cas"}
xref: drugbank:DB00115 {source="drugbank"}
xref: gmelin:249901 {source="gmelin"}
xref: gmelin:457955 {source="gmelin"}
xref: kegg.compound:C02823 {source="kegg.compound"}
xref: kegg.drug:D00166 {source="kegg.drug"}
xref: knapsack:C00001534 {source="knapsack"}
xref: pdb-ccd:CNC {source="pdb-ccd"}
xref: pubmed:29286160 {source="pubmed"}
is_a: CHEBI:176843 ! vitamin B12
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C63H88CoN14O14P" xsd:string
property_value: chemrof:inchi_key_string "RMRCNWBMXRMIRW-WZHZPDAFSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" xsd:string
property_value: chemrof:mass "1355.388" xsd:decimal
property_value: chemrof:monoisotopic_mass "1354.5674" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP(=O)([O-])O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc54)[Co-3]456([C]#N)[N]1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" xsd:string

[Term]
id: CHEBI:17445
name: 3-hydroxyphenylacetic acid
namespace: chebi_ontology
alt_id: CHEBI:11833
alt_id: CHEBI:1550
alt_id: CHEBI:20076
alt_id: CHEBI:39897
def: "A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group." []
subset: 3:STAR
synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(3-hydroxyphenyl)acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "(m-hydroxyphenyl)acetic acid" RELATED [chemidplus]
synonym: "3-hydroxybenzeneacetic acid" RELATED [chemidplus]
synonym: "3-Hydroxyphenylacetic acid" RELATED [kegg.compound]
synonym: "m-hydroxyphenylacetic acid" RELATED [chemidplus]
xref: cas:621-37-4 {source="cas"}
xref: hmdb:HMDB0000440 {source="hmdb"}
xref: kegg.compound:C05593 {source="kegg.compound"}
xref: metacyc.compound:3-HYDROXYPHENYLACETATE {source="metacyc.compound"}
xref: patent:US5639643 {source="patent"}
xref: pdb-ccd:3HP {source="pdb-ccd"}
xref: pubmed:19083460 {source="pubmed"}
xref: pubmed:20579527 {source="pubmed"}
xref: pubmed:22919580 {source="pubmed"}
xref: pubmed:23319439 {source="pubmed"}
xref: pubmed:24287915 {source="pubmed"}
xref: pubmed:5350345 {source="pubmed"}
xref: pubmed:7264927 {source="pubmed"}
xref: reaxys:2086506 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O3" xsd:string
property_value: chemrof:inchi_key_string "FVMDYYGIDFPZAX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string
property_value: chemrof:mass "152.149" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)Cc1cccc(O)c1" xsd:string

[Term]
id: CHEBI:17447
name: geraniol
namespace: chebi_ontology
alt_id: CHEBI:14297
alt_id: CHEBI:24219
alt_id: CHEBI:5329
def: "A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end." []
subset: 3:STAR
synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [nist]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" RELATED IUPAC:NAME [iupac]
synonym: "(2E)-geraniol" RELATED [uniprot_ft]
synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [nist]
synonym: "(E)-geraniol" RELATED [chemidplus]
synonym: "(E)-nerol" RELATED [chemidplus]
synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [chemidplus]
synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [chemidplus]
synonym: "Geraniol" RELATED [kegg.compound]
synonym: "geranyl alcohol" RELATED [chemidplus]
synonym: "lemonol" RELATED [chemidplus]
synonym: "t-geraniol" RELATED [nist]
synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [chemidplus]
synonym: "trans-geraniol" RELATED [chemidplus]
xref: beilstein:1722456 {source="beilstein"}
xref: bpdb:2374 {source="bpdb"}
xref: cas:106-24-1 {source="cas"}
xref: gmelin:185248 {source="gmelin"}
xref: kegg.compound:C01500 {source="kegg.compound"}
xref: knapsack:C00000845 {source="knapsack"}
xref: lipidmaps:LMPR0102010016 {source="lipidmaps"}
xref: pubmed:18824010 {source="pubmed"}
xref: pubmed:20573166 {source="pubmed"}
xref: pubmed:23102596 {source="pubmed"}
xref: pubmed:23108028 {source="pubmed"}
xref: pubmed:23168261 {source="pubmed"}
xref: pubmed:23200656 {source="pubmed"}
xref: pubmed:23399806 {source="pubmed"}
xref: pubmed:23415329 {source="pubmed"}
xref: pubmed:23499697 {source="pubmed"}
xref: pubmed:23510343 {source="pubmed"}
xref: vsdb:2374 {source="vsdb"}
xref: wikipedia.en:Geraniol {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H18O" xsd:string
property_value: chemrof:inchi_key_string "GLZPCOQZEFWAFX-JXMROGBWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" xsd:string
property_value: chemrof:mass "154.253" xsd:decimal
property_value: chemrof:monoisotopic_mass "154.13577" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CO" xsd:string

[Term]
id: CHEBI:17488
name: scopoletin
namespace: chebi_ontology
alt_id: CHEBI:15067
alt_id: CHEBI:210840
alt_id: CHEBI:26611
alt_id: CHEBI:9057
def: "A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6." []
subset: 3:STAR
synonym: "6-Methoxy-7-hydroxycoumarin" RELATED [chemidplus]
synonym: "6-Methylesculetin" RELATED [chemidplus]
synonym: "6-O-Methylesculetin" RELATED [chemidplus]
synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" RELATED [chemidplus]
synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" RELATED IUPAC:NAME [iupac]
synonym: "7-hydroxy-6-methoxycoumarin" RELATED [chebi]
synonym: "Scopoletin" RELATED [kegg.compound]
synonym: "scopoletin" RELATED [uniprot_ft]
xref: cas:92-61-5 {source="cas"}
xref: kegg.compound:C01752 {source="kegg.compound"}
xref: knapsack:C00002499 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6694 {source="lincs.smallmolecule"}
xref: pubmed:20686865 {source="pubmed"}
xref: pubmed:21078410 {source="pubmed"}
xref: pubmed:21163341 {source="pubmed"}
xref: pubmed:21383663 {source="pubmed"}
xref: pubmed:21417386 {source="pubmed"}
xref: pubmed:21544717 {source="pubmed"}
xref: pubmed:21598418 {source="pubmed"}
xref: pubmed:21604276 {source="pubmed"}
xref: pubmed:21605187 {source="pubmed"}
xref: pubmed:21657075 {source="pubmed"}
xref: pubmed:21751840 {source="pubmed"}
xref: reaxys:156296 {source="reaxys"}
is_a: CHEBI:28794 ! coumarin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H8O4" xsd:string
property_value: chemrof:inchi_key_string "RODXRVNMMDRFIK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" xsd:string
property_value: chemrof:mass "192.17" xsd:decimal
property_value: chemrof:monoisotopic_mass "192.04226" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2ccc(=O)oc2cc1O" xsd:string

[Term]
id: CHEBI:174910
name: 4'-O-methyl-(-)-epicatechin
namespace: chebi_ontology
def: "A catechin that is (−)-epicatechin in which the hydroxy group at position 4' is replaced by a methoxy group. It is a metabolite of (−)-epicatechin." []
subset: 3:STAR
synonym: "(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol" RELATED [iupac]
synonym: "(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2R,3R)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [chebi]
synonym: "(2R-cis)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol" RELATED [chebi]
synonym: "4'-methylepicatechin" RELATED [chemidplus]
synonym: "4'-O-methyl-epicatechin" RELATED [chemidplus]
synonym: "4'-O-methylepicatechin" RELATED [chebi]
xref: cas:97914-20-0 {source="cas"}
xref: chemspider:30776736 {source="chemspider"}
xref: hmdb:HMDB0029179 {source="hmdb"}
xref: pubmed:12654472 {source="pubmed"}
xref: pubmed:17996190 {source="pubmed"}
xref: pubmed:18231630 {source="pubmed"}
xref: pubmed:22397837 {source="pubmed"}
xref: pubmed:24573487 {source="pubmed"}
xref: pubmed:26264887 {source="pubmed"}
xref: pubmed:9929521 {source="pubmed"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O6" xsd:string
property_value: chemrof:inchi_key_string "ZHDMPVIDHWJGTN-CZUORRHYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1" xsd:string
property_value: chemrof:mass "304.298" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.09469" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1(c2ccc(OC)c(O)c2)Oc2cc(O)cc(O)c2C[C@H]1O" xsd:string

[Term]
id: CHEBI:17522
name: alditol
namespace: chebi_ontology
alt_id: CHEBI:13754
alt_id: CHEBI:22298
alt_id: CHEBI:2556
def: "A carbohydrate that is an acyclic polyol having the general formula HOCH<small><sub>2</sub></small>[CH(OH)]<small><sub><em>n</em></sub></small>CH<small><sub>2</sub></small>OH (formally derivable from an aldose by reduction of the carbonyl group)." []
subset: 3:STAR
synonym: "Alditol" RELATED [kegg.compound]
synonym: "alditol" RELATED [uniprot_ft]
synonym: "alditols" RELATED [chebi]
synonym: "Glycitol" RELATED [kegg.compound]
synonym: "Sugar alcohol" RELATED [kegg.compound]
xref: kegg.compound:C00717 {source="kegg.compound"}
xref: wikipedia.en:Glycerin {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(CH2O)n.C2H6O2" xsd:string
property_value: chemrof:inchi_key_string "PEDCQBHIVMGVHV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" xsd:string
property_value: chemrof:mass "92.094" xsd:decimal
property_value: chemrof:monoisotopic_mass "92.04734" xsd:decimal
property_value: chemrof:smiles_string "OCC(O)CO" xsd:string

[Term]
id: CHEBI:175304
name: Dodecyl gallate
namespace: chebi_ontology
subset: 2:STAR
synonym: "dodecyl 3,4,5-trihydroxybenzoate" EXACT IUPAC:NAME [SUBMITTER]
synonym: "dodecyl 3,4,5-trihydroxybenzoate" RELATED IUPAC:NAME [submitter]
xref: cas:1166-52-5 {source="cas"}
xref: chemspider:13777 {source="chemspider"}
xref: hmdb:HMDB0038720 {source="hmdb"}
is_a: CHEBI:22707 ! benzenetriol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H30O5" xsd:string
property_value: chemrof:inchi_key_string "RPWFJAMTCNSJKK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3" xsd:string
property_value: chemrof:mass "338.444" xsd:decimal
property_value: chemrof:monoisotopic_mass "338.20932" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:17535
name: L-arabinopyranose
namespace: chebi_ontology
alt_id: CHEBI:21232
alt_id: CHEBI:6181
def: "The six-membered ring form of <small>L</small>-arabinose." []
subset: 3:STAR
synonym: "L-Arabinopyranose" EXACT [KEGG_COMPOUND]
synonym: "L-Arabinopyranose" RELATED [kegg.compound]
synonym: "L-arabinopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "L-arabinopyranose" RELATED IUPAC:NAME [iupac]
synonym: "L-Arabinose" EXACT [KEGG_COMPOUND]
synonym: "L-Arabinose" RELATED [kegg.compound]
synonym: "L-arabinose" RELATED [uniprot_ft]
xref: cas:87-72-9 {source="cas"}
xref: glytoucan:G88980IR {source="glytoucan"}
xref: gmelin:82843 {source="gmelin"}
xref: kegg.compound:C00259 {source="kegg.compound"}
xref: pubmed:1177062 {source="pubmed"}
xref: pubmed:17336832 {source="pubmed"}
xref: pubmed:19913595 {source="pubmed"}
xref: pubmed:28785254 {source="pubmed"}
xref: reaxys:1680037 {source="reaxys"}
is_a: CHEBI:22599 ! arabinose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:inchi_key_string "SRBFZHDQGSBBOR-HWQSCIPKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal
property_value: chemrof:smiles_string "OC1OC[C@H](O)[C@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[a211h-1x_1-5]/1/" xsd:string

[Term]
id: CHEBI:17548
name: alginic acid
namespace: chebi_ontology
alt_id: CHEBI:11097
alt_id: CHEBI:18823
alt_id: CHEBI:22308
alt_id: CHEBI:271
def: "A linear copolymer macromolecule composed of homopolymeric blocks of 1→4-linked β-<small>D</small>-mannuronic acid and α-<small>L</small>-guluronic acid residues, covalently linked together in different sequences or blocks." []
subset: 3:STAR
synonym: "(Alginate)n" RELATED [kegg.compound]
synonym: "(Alginate)n+1" RELATED [kegg.compound]
synonym: "Alginate" RELATED [kegg.compound]
synonym: "Alginic acid" RELATED [kegg.compound]
synonym: "alginic acid" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "Norgine" RELATED [chemidplus]
xref: beilstein:8192143 {source="beilstein"}
xref: cas:9005-32-7 {source="cas"}
xref: kegg.compound:C01768 {source="kegg.compound"}
xref: kegg.drug:D02324 {source="kegg.drug"}
xref: kegg.glycan:G10593 {source="kegg.glycan"}
xref: pubmed:25449544 {source="pubmed"}
xref: wikipedia.en:Alginic_acid {source="wikipedia.en"}
is_a: CHEBI:16966 ! heteroglycan
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C6H8O6)n.H2O" xsd:string
property_value: chemrof:inchi_key_string "AEMOLEFTQBMNLQ-QTWKXLRFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4?,6+/m0/s1" xsd:string
property_value: chemrof:mass "194.139" xsd:decimal
property_value: chemrof:monoisotopic_mass "194.04265" xsd:decimal
property_value: chemrof:smiles_string "[H]O[C@@H]1C(C(=O)O)O[C@@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[a112xA-1u_1-5]/1/" xsd:string

[Term]
id: CHEBI:17556
name: phaseollidin
namespace: chebi_ontology
alt_id: CHEBI:14774
alt_id: CHEBI:25948
alt_id: CHEBI:8044
def: "A member of the class of pterocarpans that is (6a<i>R</i>,11a<i>R</i>)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10." []
subset: 3:STAR
synonym: "(-)-Phaseollidin" RELATED [kegg.compound]
synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" RELATED IUPAC:NAME [iupac]
synonym: "Phaseollidin" RELATED [kegg.compound]
synonym: "phaseollidin" RELATED [uniprot_ft]
xref: cas:13401-40-6 {source="cas"}
xref: cas:37831-70-2 {source="cas"}
xref: hmdb:HMDB0033669 {source="hmdb"}
xref: kegg.compound:C05230 {source="kegg.compound"}
xref: kegg.compound:C10514 {source="kegg.compound"}
xref: knapsack:C00002558 {source="knapsack"}
xref: knapsack:C00002559 {source="knapsack"}
xref: lipidmaps:LMPK12070011 {source="lipidmaps"}
xref: pubmed:8277323 {source="pubmed"}
xref: reaxys:4820124 {source="reaxys"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O4" xsd:string
property_value: chemrof:inchi_key_string "OFWYIUYVHYPQNX-JXFKEZNVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" xsd:string
property_value: chemrof:mass "324.376" xsd:decimal
property_value: chemrof:monoisotopic_mass "324.13616" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c2ccc(O)c1CC=C(C)C" xsd:string

[Term]
id: CHEBI:17558
name: quercitrin
namespace: chebi_ontology
alt_id: CHEBI:132834
alt_id: CHEBI:14996
alt_id: CHEBI:26485
alt_id: CHEBI:8705
def: "A quercetin <em>O</em>-glycoside that is quercetin substituted by a α-<small>L</small>-rhamnosyl moiety at position 3 via a glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [chemidplus]
synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [chebi]
synonym: "Quercetin 3-L-rhamnoside" RELATED [kegg.compound]
synonym: "Quercetin 3-O-alpha-L-rhamnopyranoside" RELATED [kegg.compound]
synonym: "quercetin 3-O-alpha-L-rhamnopyranoside" RELATED [chebi]
synonym: "Quercetin 3-O-rhamnoside" RELATED [chebi]
synonym: "quercetin-3-L-rhamnoside" RELATED [chebi]
synonym: "Quercimelin" RELATED [hmdb]
synonym: "Quercitrin" RELATED [kegg.compound]
synonym: "Quercitronic acid" RELATED [hmdb]
synonym: "Quercitroside" RELATED [hmdb]
xref: cas:522-12-3 {source="cas"}
xref: hmdb:HMDB0033751 {source="hmdb"}
xref: kegg.compound:C01750 {source="kegg.compound"}
xref: knapsack:C00005374 {source="knapsack"}
xref: lipidmaps:LMPK12112171 {source="lipidmaps"}
xref: metacyc.compound:QUERCITRIN {source="metacyc.compound"}
xref: pubmed:10963295 {source="pubmed"}
xref: pubmed:11714358 {source="pubmed"}
xref: pubmed:11816040 {source="pubmed"}
xref: pubmed:12008093 {source="pubmed"}
xref: pubmed:15388977 {source="pubmed"}
xref: pubmed:15725651 {source="pubmed"}
xref: pubmed:16806328 {source="pubmed"}
xref: pubmed:17366733 {source="pubmed"}
xref: pubmed:19928818 {source="pubmed"}
xref: pubmed:21834636 {source="pubmed"}
xref: pubmed:22327179 {source="pubmed"}
xref: pubmed:22379948 {source="pubmed"}
xref: pubmed:23138875 {source="pubmed"}
xref: pubmed:23291772 {source="pubmed"}
xref: reaxys:68135 {source="reaxys"}
xref: wikipedia.en:Quercitrin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O11" xsd:string
property_value: chemrof:inchi_key_string "OXGUCUVFOIWWQJ-HQBVPOQASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" xsd:string
property_value: chemrof:mass "448.38" xsd:decimal
property_value: chemrof:monoisotopic_mass "448.10056" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:17574
name: biochanin A
namespace: chebi_ontology
alt_id: CHEBI:13903
alt_id: CHEBI:22876
alt_id: CHEBI:3105
def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis." []
subset: 3:STAR
synonym: "4'-methylgenistein" RELATED [chemidplus]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" RELATED [chemidplus]
synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [chemidplus]
synonym: "Biochanin A" RELATED [kegg.compound]
synonym: "olmelin" RELATED [chebi]
synonym: "pratensol" RELATED [lipidmaps]
xref: cas:491-80-5 {source="cas"}
xref: hmdb:HMDB0002338 {source="hmdb"}
xref: kegg.compound:C00814 {source="kegg.compound"}
xref: knapsack:C00002510 {source="knapsack"}
xref: lipidmaps:LMPK12050229 {source="lipidmaps"}
xref: metacyc.compound:BIOCHANIN-A {source="metacyc.compound"}
xref: pdb-ccd:QSO {source="pdb-ccd"}
xref: pubmed:11348577 {source="pubmed"}
xref: pubmed:11931850 {source="pubmed"}
xref: pubmed:15277096 {source="pubmed"}
xref: pubmed:18060767 {source="pubmed"}
xref: pubmed:20590565 {source="pubmed"}
xref: pubmed:23406166 {source="pubmed"}
xref: pubmed:23649249 {source="pubmed"}
xref: pubmed:23948065 {source="pubmed"}
xref: pubmed:24129051 {source="pubmed"}
xref: pubmed:24201306 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:8947298 {source="pubmed"}
xref: reaxys:278107 {source="reaxys"}
xref: wikipedia.en:Biochanin_A {source="wikipedia.en"}
is_a: CHEBI:38756 ! methoxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "WUADCCWRTIWANL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1" xsd:string

[Term]
id: CHEBI:17579
name: beta-carotene
namespace: chebi_ontology
alt_id: CHEBI:10355
alt_id: CHEBI:12392
alt_id: CHEBI:22834
alt_id: CHEBI:40987
def: "A cyclic carotene obtained by dimerisation of <i>all</i>-<i>trans</i>-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid." []
subset: 3:STAR
synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [chebi]
synonym: "all-trans-beta-carotene" RELATED [nist]
synonym: "all-trans-beta-carotene" RELATED [uniprot_ft]
synonym: "beta,beta-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "beta,beta-carotene" RELATED IUPAC:NAME [iupac]
synonym: "BETA-CAROTENE" RELATED [pdb-ccd]
synonym: "beta-Carotene" RELATED [kegg.compound]
synonym: "beta-Karotin" RELATED [chebi]
xref: cas:7235-40-7 {source="cas"}
xref: drugcentral:345 {source="drugcentral"}
xref: hmdb:HMDB0000561 {source="hmdb"}
xref: kegg.compound:C02094 {source="kegg.compound"}
xref: kegg.drug:D03101 {source="kegg.drug"}
xref: knapsack:C00000919 {source="knapsack"}
xref: lipidmaps:LMPR01070000 {source="lipidmaps"}
xref: lipidmaps:LMPR01070001 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-129 {source="metacyc.compound"}
xref: pdb-ccd:BCR {source="pdb-ccd"}
xref: pubmed:11171227 {source="pubmed"}
xref: pubmed:11182771 {source="pubmed"}
xref: pubmed:11332447 {source="pubmed"}
xref: pubmed:11359610 {source="pubmed"}
xref: pubmed:11382814 {source="pubmed"}
xref: pubmed:11567548 {source="pubmed"}
xref: pubmed:11677037 {source="pubmed"}
xref: pubmed:11714348 {source="pubmed"}
xref: pubmed:11962062 {source="pubmed"}
xref: pubmed:12081834 {source="pubmed"}
xref: pubmed:12891827 {source="pubmed"}
xref: pubmed:14658721 {source="pubmed"}
xref: pubmed:14764912 {source="pubmed"}
xref: pubmed:14976384 {source="pubmed"}
xref: pubmed:14997360 {source="pubmed"}
xref: pubmed:15113067 {source="pubmed"}
xref: pubmed:15333155 {source="pubmed"}
xref: pubmed:15695449 {source="pubmed"}
xref: pubmed:15789045 {source="pubmed"}
xref: pubmed:15909543 {source="pubmed"}
xref: pubmed:15949680 {source="pubmed"}
xref: pubmed:15949683 {source="pubmed"}
xref: pubmed:16036331 {source="pubmed"}
xref: pubmed:16087476 {source="pubmed"}
xref: pubmed:16338959 {source="pubmed"}
xref: pubmed:16563447 {source="pubmed"}
xref: pubmed:17004738 {source="pubmed"}
xref: pubmed:17625873 {source="pubmed"}
xref: pubmed:17708644 {source="pubmed"}
xref: pubmed:17851775 {source="pubmed"}
xref: pubmed:18429004 {source="pubmed"}
xref: pubmed:18766464 {source="pubmed"}
xref: pubmed:18767554 {source="pubmed"}
xref: pubmed:18794175 {source="pubmed"}
xref: pubmed:19480350 {source="pubmed"}
xref: pubmed:19574250 {source="pubmed"}
xref: pubmed:19669835 {source="pubmed"}
xref: pubmed:19703237 {source="pubmed"}
xref: pubmed:19852884 {source="pubmed"}
xref: pubmed:19888275 {source="pubmed"}
xref: pubmed:19896667 {source="pubmed"}
xref: pubmed:19937581 {source="pubmed"}
xref: pubmed:20074992 {source="pubmed"}
xref: pubmed:20515074 {source="pubmed"}
xref: pubmed:22079732 {source="pubmed"}
xref: pubmed:22309480 {source="pubmed"}
xref: pubmed:22428124 {source="pubmed"}
xref: pubmed:22489215 {source="pubmed"}
xref: pubmed:22534340 {source="pubmed"}
xref: pubmed:22575730 {source="pubmed"}
xref: reaxys:1917416 {source="reaxys"}
xref: wikipedia.en:Beta_Carotene {source="wikipedia.en"}
is_a: CHEBI:23042 ! carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56" xsd:string
property_value: chemrof:inchi_key_string "OENHQHLEOONYIE-JLTXGRSLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string
property_value: chemrof:mass "536.888" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.4382" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:17594
name: hydroquinone
namespace: chebi_ontology
alt_id: CHEBI:14416
alt_id: CHEBI:24645
alt_id: CHEBI:5793
def: "A benzenediol comprising benzene core carrying two hydroxy substituents <em>para</em> to each other." []
subset: 3:STAR
synonym: "1,4-Benzenediol" RELATED [kegg.compound]
synonym: "1,4-Dihydroxybenzene" RELATED [kegg.compound]
synonym: "4-Hydroxyphenol" RELATED [kegg.compound]
synonym: "Benzene-1,4-diol" EXACT [KEGG_COMPOUND]
synonym: "Benzene-1,4-diol" RELATED [kegg.compound]
synonym: "benzene-1,4-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "benzene-1,4-diol" RELATED IUPAC:NAME [iupac]
synonym: "Eldoquin" RELATED [chemidplus]
synonym: "Hydroquinone" RELATED [kegg.compound]
synonym: "hydroquinone" RELATED [uniprot_ft]
synonym: "p-Benzenediol" RELATED [kegg.compound]
synonym: "p-Hydroquinone" RELATED [kegg.compound]
synonym: "p-hydroxyphenol" RELATED [nist]
synonym: "Quinol" RELATED [kegg.compound]
xref: cas:123-31-9 {source="cas"}
xref: drugcentral:3282 {source="drugcentral"}
xref: gmelin:2742 {source="gmelin"}
xref: hmdb:HMDB0002434 {source="hmdb"}
xref: kegg.compound:C00530 {source="kegg.compound"}
xref: kegg.compound:C15603 {source="kegg.compound"}
xref: kegg.drug:D00073 {source="kegg.drug"}
xref: knapsack:C00002656 {source="knapsack"}
xref: metacyc.compound:HYDROQUINONE {source="metacyc.compound"}
xref: ppdb:1503 {source="ppdb"}
xref: pubmed:11170505 {source="pubmed"}
xref: pubmed:12213471 {source="pubmed"}
xref: pubmed:1395635 {source="pubmed"}
xref: pubmed:15618234 {source="pubmed"}
xref: pubmed:15894107 {source="pubmed"}
xref: pubmed:1899343 {source="pubmed"}
xref: pubmed:19148301 {source="pubmed"}
xref: pubmed:24407054 {source="pubmed"}
xref: pubmed:24858384 {source="pubmed"}
xref: pubmed:25586344 {source="pubmed"}
xref: reaxys:605970 {source="reaxys"}
xref: umbbd.compound:c0091 {source="umbbd.compound"}
xref: wikipedia.en:Hydroquinone {source="wikipedia.en"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O2" xsd:string
property_value: chemrof:inchi_key_string "QIGBRXMKCJKVMJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" xsd:string
property_value: chemrof:mass "110.112" xsd:decimal
property_value: chemrof:monoisotopic_mass "110.03678" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:17597
name: 4-hydroxybenzaldehyde
namespace: chebi_ontology
alt_id: CHEBI:12002
alt_id: CHEBI:1857
alt_id: CHEBI:20396
alt_id: CHEBI:43009
def: "A  hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4." []
subset: 3:STAR
synonym: "4-formylphenol" RELATED [chemidplus]
synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG_COMPOUND]
synonym: "4-Hydroxybenzaldehyde" RELATED [kegg.compound]
synonym: "4-hydroxybenzaldehyde" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxybenzaldehyde" RELATED IUPAC:NAME [iupac]
synonym: "4-hydroxybenzaldehyde" RELATED [uniprot_ft]
synonym: "p-formylphenol" RELATED [nist]
synonym: "P-HYDROXYBENZALDEHYDE" RELATED [pdb-ccd]
synonym: "p-Hydroxybenzaldehyde" RELATED [kegg.compound]
xref: cas:123-08-0 {source="cas"}
xref: drugbank:DB03560 {source="drugbank"}
xref: gmelin:82654 {source="gmelin"}
xref: hmdb:HMDB0011718 {source="hmdb"}
xref: kegg.compound:C00633 {source="kegg.compound"}
xref: knapsack:C00002657 {source="knapsack"}
xref: metacyc.compound:4-HYDROXYBENZALDEHYDE {source="metacyc.compound"}
xref: pdb-ccd:HBA {source="pdb-ccd"}
xref: pubmed:21542597 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:3593236 {source="pubmed"}
xref: reaxys:471352 {source="reaxys"}
xref: umbbd.compound:c0285 {source="umbbd.compound"}
xref: wikipedia.en:4-Hydroxybenzaldehyde {source="wikipedia.en"}
is_a: CHEBI:24673 ! hydroxybenzaldehyde
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O2" xsd:string
property_value: chemrof:inchi_key_string "RGHHSNMVTDWUBI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" xsd:string
property_value: chemrof:mass "122.123" xsd:decimal
property_value: chemrof:monoisotopic_mass "122.03678" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:17620
name: ferulic acid
name: trans-ferulic acid
namespace: chebi_ontology
alt_id: CHEBI:14260
alt_id: CHEBI:24030
alt_id: CHEBI:29100
alt_id: CHEBI:42445
alt_id: CHEBI:5046
def: "A ferulic acid consisting of <i>trans</i>-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." []
subset: 3:STAR
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [nist]
synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [nist]
synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [hmdb]
synonym: "(E)-Ferulic acid" RELATED [chemidplus]
synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [nist]
synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [chebi]
synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [chebi]
synonym: "Ferulic acid" RELATED [kegg.compound]
synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [chemidplus]
synonym: "trans-Ferulic acid" RELATED [chemidplus]
xref: cas:537-98-4 {source="cas"}
xref: hmdb:HMDB0000954 {source="hmdb"}
xref: kegg.compound:C01494 {source="kegg.compound"}
xref: knapsack:C00002743 {source="knapsack"}
xref: metacyc.compound:FERULIC-ACID {source="metacyc.compound"}
xref: pdb-ccd:FER {source="pdb-ccd"}
xref: pubmed:11041377 {source="pubmed"}
xref: pubmed:11982438 {source="pubmed"}
xref: pubmed:12529986 {source="pubmed"}
xref: pubmed:15162367 {source="pubmed"}
xref: pubmed:15309442 {source="pubmed"}
xref: pubmed:16011737 {source="pubmed"}
xref: pubmed:16185284 {source="pubmed"}
xref: pubmed:18582080 {source="pubmed"}
xref: pubmed:18651237 {source="pubmed"}
xref: pubmed:18707110 {source="pubmed"}
xref: pubmed:18795822 {source="pubmed"}
xref: pubmed:19594750 {source="pubmed"}
xref: pubmed:8821508 {source="pubmed"}
xref: reaxys:1570363 {source="reaxys"}
xref: wikipedia.en:Ferulic_Acid {source="wikipedia.en"}
is_a: CHEBI:24689 ! hydroxycinnamic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H10O4" xsd:string
property_value: chemrof:inchi_key_string "KSEBMYQBYZTDHS-HWKANZROSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" xsd:string
property_value: chemrof:mass "194.186" xsd:decimal
property_value: chemrof:monoisotopic_mass "194.05791" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(/C=C/C(=O)O)ccc1O" xsd:string

[Term]
id: CHEBI:17678
name: 2'-hydroxyformononetin
namespace: chebi_ontology
alt_id: CHEBI:11401
alt_id: CHEBI:19268
alt_id: CHEBI:843
def: "A member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position." []
subset: 3:STAR
synonym: "2'-Hydroformononetin" RELATED [kegg.compound]
synonym: "2'-Hydroxyformononetin" RELATED [kegg.compound]
synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Xenognosin B" RELATED [lipidmaps]
xref: agr:IND93034681 {source="agr"}
xref: cas:1890-99-9 {source="cas"}
xref: hmdb:HMDB0031720 {source="hmdb"}
xref: kegg.compound:C02920 {source="kegg.compound"}
xref: knapsack:C00000257 {source="knapsack"}
xref: lipidmaps:LMPK12050081 {source="lipidmaps"}
xref: metacyc.compound:2-HYDROXYFORMONONETIN {source="metacyc.compound"}
xref: pubmed:1912490 {source="pubmed"}
xref: pubmed:1915347 {source="pubmed"}
xref: pubmed:2306102 {source="pubmed"}
xref: pubmed:9525107 {source="pubmed"}
xref: pubmed:9790908 {source="pubmed"}
xref: reaxys:1292487 {source="reaxys"}
is_a: CHEBI:38756 ! methoxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "XKHHKXCBFHUOHM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1" xsd:string

[Term]
id: CHEBI:176783
name: vitamin C
namespace: chebi_ontology
alt_id: CHEBI:21241
def: "Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include <small>L</small>-ascorbic acid and its salt, ionized and oxidized forms." []
subset: 3:STAR
synonym: "Vitamin C" RELATED [chebi]
synonym: "vitamin C vitamer" RELATED [chebi]
synonym: "vitamin C vitamers" RELATED [chebi]
synonym: "vitamina C" RELATED [chebi]
synonym: "vitamine C" RELATED [chebi]
synonym: "vitaminum C" RELATED [chebi]
xref: pmc:PMC8088531 {source="pmc"}
xref: pubmed:21885436 {source="pubmed"}
xref: pubmed:33916257 {source="pubmed"}
xref: pubmed:34064549 {source="pubmed"}
xref: wikipedia.en:Vitamin_C {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)

[Term]
id: CHEBI:176838
name: vitamin B2
namespace: chebi_ontology
def: "Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B<small><sub>2</sub></small> deficiency. Symptoms associated with vitamin B<small><sub>2</sub></small> deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms)." []
subset: 3:STAR
synonym: "vitamin B-2" RELATED [chebi]
synonym: "vitamin B2" RELATED [chebi]
synonym: "vitamins B2" RELATED [chebi]
synonym: "vitamins B2 vitamer" RELATED [chebi]
synonym: "vitamins B2 vitamers" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:176839
name: vitamin B3
namespace: chebi_ontology
def: "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B<small><sub>3</sub></small> deficiency. Vitamin B<small><sub>3</sub></small> deficiency causes a condition known as <a href=\"https://en.wikipedia.org/wiki/Pellagra\" target=\"_blank\">pellagra</a> whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms)." []
subset: 3:STAR
synonym: "vitamin B-3" RELATED [chebi]
synonym: "vitamin B3" RELATED [chebi]
synonym: "vitamin B3 vitamer" RELATED [chebi]
synonym: "vitamin B3 vitamers" RELATED [chebi]
synonym: "vitamins B3" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:176840
name: vitamin B5
namespace: chebi_ontology
def: "Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B<small><sub>5</sub></small> deficiency. Deficiency of vitamin B<small><sub>5</sub></small> is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B<small><sub>5</sub></small> deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (<i>R</i>)-pantothenic acid and its ionized and salt forms." []
subset: 3:STAR
synonym: "vitamin B-5" RELATED [chebi]
synonym: "vitamin B5" RELATED [chebi]
synonym: "vitamin B5 vitamer" RELATED [chebi]
synonym: "vitamin B5 vitamers" RELATED [chebi]
synonym: "vitamins B5" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:176841
name: vitamin B7
namespace: chebi_ontology
def: "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B<small><sub>7</sub></small> deficiency. Vitamin B<small><sub>7</sub></small> deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B<small><sub>7</sub></small> deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms." []
subset: 3:STAR
synonym: "vitamin B-7" RELATED [chebi]
synonym: "vitamin B7" RELATED [chebi]
synonym: "vitamin B7 vitamer" RELATED [chebi]
synonym: "vitamin B7 vitamers" RELATED [chebi]
synonym: "vitamins B7" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:176842
name: vitamin B9
namespace: chebi_ontology
def: "Any B-vitamin that exhibits biological activity against vitamin B<small><sub>9</sub></small> deficiency. Vitamin B<small><sub>9</sub></small> refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B<small><sub>9</sub></small> leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B<small><sub>9</sub></small> deficiency include fatigue, muscle weakness, and pale skin." []
subset: 3:STAR
synonym: "folate vitamer" RELATED [chebi]
synonym: "folate vitamers" RELATED [chebi]
synonym: "vitamin B-9" RELATED [chebi]
synonym: "vitamin B9" RELATED [chebi]
synonym: "vitamin B9 vitamer" RELATED [chebi]
synonym: "vitamin B9 vitamers" RELATED [chebi]
synonym: "vitamins B9" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:176843
name: vitamin B12
namespace: chebi_ontology
def: "Any member of a group of cobalamin vitamers that exhibit biological activity against vitamin B<small><sub>12</sub></small> deficiency. Vitamin B<small><sub>12</sub></small> deficiency is associated with low red blood cell count and anemia. The vitamers are found in foods such as cereals, meat, fish, and poultry. The vitamers include adenosylcobalamin, hydroxocobalamin, cyanocobalamin, aquacobalamin, nitritocobalamin and methylcobabalamin (also includes their ionized, salt and phosphate derivatives)." []
subset: 3:STAR
synonym: "vitamin B-12" RELATED [chebi]
synonym: "vitamin B12" RELATED [chebi]
synonym: "vitamin B12 vitamer" RELATED [chebi]
synonym: "vitamin B12 vitamers" RELATED [chebi]
synonym: "vitamins B12" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:17716
name: lactose
namespace: chebi_ontology
alt_id: CHEBI:10296
alt_id: CHEBI:10380
alt_id: CHEBI:14497
alt_id: CHEBI:22460
alt_id: CHEBI:22760
alt_id: CHEBI:25005
alt_id: CHEBI:27755
alt_id: CHEBI:27968
alt_id: CHEBI:28577
alt_id: CHEBI:613009
def: "A glycosylglucose disaccharide, found most notably in milk, that consists of <small>D</small>-galactose and <small>D</small>-glucose fragments bonded through a β-1→4 glycosidic linkage. The glucose fragment can be in either the α- or β-pyranose form, whereas the galactose fragment can only have the β-pyranose form." []
subset: 3:STAR
synonym: "(+)-lactose" RELATED [nist]
synonym: "(Gal)1 (Glc)1" RELATED [kegg.glycan]
synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [kegg.compound]
synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [nist]
synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [iupac]
synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [kegg.compound]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [iupac]
synonym: "beta-Gal1,4-Glc" RELATED [chebi]
synonym: "D-lactose" RELATED [chemidplus]
synonym: "Galbeta1-4Glc" RELATED [chebi]
synonym: "Lac" RELATED [jcbn]
synonym: "lactobiose" RELATED [nist]
synonym: "lactose" RELATED [uniprot_ft]
synonym: "Laktobiose" RELATED [chebi]
synonym: "Laktose" RELATED [chebi]
synonym: "Milchzucker" RELATED [chebi]
synonym: "Milk sugar" RELATED [kegg.compound]
synonym: "milk sugar" RELATED [nist]
xref: cas:63-42-3 {source="cas"}
xref: glygen:G74621DY {source="glygen"}
xref: glytoucan:G74621DY {source="glytoucan"}
xref: gmelin:882872 {source="gmelin"}
xref: kegg.compound:C00243 {source="kegg.compound"}
xref: kegg.drug:D00046 {source="kegg.drug"}
xref: kegg.glycan:G10504 {source="kegg.glycan"}
xref: knapsack:C00001136 {source="knapsack"}
xref: pubmed:1292745 {source="pubmed"}
xref: pubmed:17329833 {source="pubmed"}
xref: pubmed:18300214 {source="pubmed"}
xref: pubmed:19053747 {source="pubmed"}
xref: pubmed:19846069 {source="pubmed"}
xref: pubmed:19913595 {source="pubmed"}
xref: pubmed:20094999 {source="pubmed"}
xref: pubmed:20503067 {source="pubmed"}
xref: pubmed:20699559 {source="pubmed"}
xref: pubmed:20873837 {source="pubmed"}
xref: pubmed:20961532 {source="pubmed"}
xref: pubmed:21403918 {source="pubmed"}
xref: pubmed:2432147 {source="pubmed"}
xref: pubmed:2456994 {source="pubmed"}
xref: pubmed:28690131 {source="pubmed"}
xref: pubmed:28807538 {source="pubmed"}
xref: pubmed:6194884 {source="pubmed"}
xref: pubmed:7574700 {source="pubmed"}
xref: reaxys:1292745 {source="reaxys"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:36233 ! disaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "GUBGYTABKSRVRQ-QKKXKWKRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1" xsd:string

[Term]
id: CHEBI:17750
name: glycine betaine
namespace: chebi_ontology
alt_id: CHEBI:13895
alt_id: CHEBI:15264
alt_id: CHEBI:22858
alt_id: CHEBI:24370
alt_id: CHEBI:27128
alt_id: CHEBI:29050
alt_id: CHEBI:3073
def: "The amino acid betaine derived from glycine." []
subset: 3:STAR
synonym: "(trimethylammonio)acetate" EXACT IUPAC:NAME [IUPAC]
synonym: "(trimethylammonio)acetate" RELATED IUPAC:NAME [iupac]
synonym: "(trimethylammoniumyl)acetate" RELATED [iupac]
synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [nist]
synonym: "2-N,N,N-trimethylammonio acetate" RELATED [chebi]
synonym: "abromine" RELATED [chemidplus]
synonym: "acidol" RELATED [chebi]
synonym: "Bet" RELATED [chebi]
synonym: "Betaine" RELATED [kegg.compound]
synonym: "Glycine betaine" RELATED [kegg.compound]
synonym: "glycine betaine" RELATED [uniprot_ft]
synonym: "N,N,N-trimethylammonioacetate" RELATED [iupac]
synonym: "N,N,N-Trimethylglycine" RELATED [kegg.compound]
synonym: "Trimethylaminoacetate" RELATED [kegg.compound]
synonym: "Trimethylammonioacetate" RELATED [kegg.compound]
synonym: "trimethylglycine" RELATED [chebi]
synonym: "trimethylglycocoll" RELATED [chemidplus]
xref: cas:107-43-7 {source="cas"}
xref: drugcentral:347 {source="drugcentral"}
xref: gmelin:26434 {source="gmelin"}
xref: hmdb:HMDB0000043 {source="hmdb"}
xref: kegg.compound:C00719 {source="kegg.compound"}
xref: kegg.drug:D07523 {source="kegg.drug"}
xref: knapsack:C00007291 {source="knapsack"}
xref: metacyc.compound:BETAINE {source="metacyc.compound"}
xref: pdb-ccd:BET {source="pdb-ccd"}
xref: pubmed:16197300 {source="pubmed"}
xref: pubmed:18326594 {source="pubmed"}
xref: pubmed:20346934 {source="pubmed"}
xref: pubmed:20446114 {source="pubmed"}
xref: pubmed:20642826 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:3537113 {source="reaxys"}
xref: wikipedia.en:Trimethylglycine {source="wikipedia.en"}
xref: ymdb:YMDB01516 {source="ymdb"}
is_a: CHEBI:15428 ! glycine
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H11NO2" xsd:string
property_value: chemrof:inchi_key_string "KWIUHFFTVRNATP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" xsd:string
property_value: chemrof:mass "117.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "117.07898" xsd:decimal
property_value: chemrof:smiles_string "C[N+](C)(C)CC(=O)[O-]" xsd:string

[Term]
id: CHEBI:17754
name: glycerol
namespace: chebi_ontology
alt_id: CHEBI:131422
alt_id: CHEBI:14334
alt_id: CHEBI:24351
alt_id: CHEBI:42998
alt_id: CHEBI:5448
def: "A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups." []
subset: 3:STAR
synonym: "1,2,3-Propanetriol" RELATED [kegg.compound]
synonym: "1,2,3-Trihydroxypropane" RELATED [kegg.compound]
synonym: "Glycerin" RELATED [kegg.compound]
synonym: "glycerine" RELATED [chebi]
synonym: "Glyceritol" RELATED [hmdb]
synonym: "GLYCEROL" RELATED [pdb-ccd]
synonym: "Glycerol" RELATED [kegg.compound]
synonym: "glycerol" RELATED [chebi]
synonym: "glycerol" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "glycerol" RELATED [uniprot_ft]
synonym: "glycerolum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "glycyl alcohol" RELATED [nist]
synonym: "Glyzerin" RELATED [chebi]
synonym: "Gro" RELATED [jcbn]
synonym: "Oelsuess" RELATED [chebi]
synonym: "propane-1,2,3-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "propane-1,2,3-triol" RELATED IUPAC:NAME [iupac]
synonym: "Propanetriol" RELATED [hmdb]
synonym: "Trihydroxypropane" RELATED [hmdb]
xref: cas:56-81-5 {source="cas"}
xref: chemspider:733 {source="chemspider"}
xref: drugbank:DB04077 {source="drugbank"}
xref: drugcentral:1316 {source="drugcentral"}
xref: ecmdb:ECMDB00131 {source="ecmdb"}
xref: foodb.food:FDB000756 {source="foodb.food"}
xref: gmelin:26279 {source="gmelin"}
xref: hmdb:HMDB0000131 {source="hmdb"}
xref: kegg.compound:C00116 {source="kegg.compound"}
xref: kegg.drug:D00028 {source="kegg.drug"}
xref: knapsack:C00001163 {source="knapsack"}
xref: lincs.smallmolecule:LSM-37180 {source="lincs.smallmolecule"}
xref: metacyc.compound:GLYCEROL {source="metacyc.compound"}
xref: pdb-ccd:GOL {source="pdb-ccd"}
xref: pdb:2AJS {source="pdb"}
xref: pdb:2D03 {source="pdb"}
xref: ppdb:1317 {source="ppdb"}
xref: pubmed:11302662 {source="pubmed"}
xref: pubmed:11958517 {source="pubmed"}
xref: pubmed:11994365 {source="pubmed"}
xref: pubmed:12672239 {source="pubmed"}
xref: pubmed:12687625 {source="pubmed"}
xref: pubmed:12689633 {source="pubmed"}
xref: pubmed:12713573 {source="pubmed"}
xref: pubmed:14559393 {source="pubmed"}
xref: pubmed:14563847 {source="pubmed"}
xref: pubmed:15026783 {source="pubmed"}
xref: pubmed:15342117 {source="pubmed"}
xref: pubmed:15786693 {source="pubmed"}
xref: pubmed:15983192 {source="pubmed"}
xref: pubmed:16244855 {source="pubmed"}
xref: pubmed:16258193 {source="pubmed"}
xref: pubmed:16319039 {source="pubmed"}
xref: pubmed:16349488 {source="pubmed"}
xref: pubmed:16475911 {source="pubmed"}
xref: pubmed:16651733 {source="pubmed"}
xref: pubmed:16664750 {source="pubmed"}
xref: pubmed:16901854 {source="pubmed"}
xref: pubmed:17336832 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17979222 {source="pubmed"}
xref: pubmed:19184438 {source="pubmed"}
xref: pubmed:19231894 {source="pubmed"}
xref: pubmed:19460032 {source="pubmed"}
xref: pubmed:19548674 {source="pubmed"}
xref: pubmed:19795216 {source="pubmed"}
xref: pubmed:19956799 {source="pubmed"}
xref: pubmed:22705534 {source="pubmed"}
xref: pubmed:23562176 {source="pubmed"}
xref: pubmed:23747440 {source="pubmed"}
xref: pubmed:24643482 {source="pubmed"}
xref: pubmed:24835191 {source="pubmed"}
xref: pubmed:25108762 {source="pubmed"}
xref: pubmed:558160 {source="pubmed"}
xref: pubmed:6299616 {source="pubmed"}
xref: pubmed:7031247 {source="pubmed"}
xref: pubmed:7392035 {source="pubmed"}
xref: reaxys:635685 {source="reaxys"}
xref: umbbd.compound:c0066 {source="umbbd.compound"}
xref: wikipedia.en:Glycerol {source="wikipedia.en"}
xref: ymdb:YMDB00283 {source="ymdb"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H8O3" xsd:string
property_value: chemrof:inchi_key_string "PEDCQBHIVMGVHV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" xsd:string
property_value: chemrof:mass "92.094" xsd:decimal
property_value: chemrof:monoisotopic_mass "92.04734" xsd:decimal
property_value: chemrof:smiles_string "OCC(O)CO" xsd:string

[Term]
id: CHEBI:17793
name: calycosin
namespace: chebi_ontology
alt_id: CHEBI:13938
alt_id: CHEBI:22989
alt_id: CHEBI:3334
def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position." []
subset: 3:STAR
synonym: "3'-hydroxy-formononetin" RELATED [chebi]
synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [chebi]
synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one" RELATED [chemidplus]
synonym: "Calycosin" RELATED [kegg.compound]
xref: cas:20575-57-9 {source="cas"}
xref: kegg.compound:C01562 {source="kegg.compound"}
xref: knapsack:C00009389 {source="knapsack"}
xref: lipidmaps:LMPK12050056 {source="lipidmaps"}
xref: patent:CN102030735 {source="patent"}
xref: patent:KR20080079237 {source="patent"}
xref: patent:WO2009129260 {source="patent"}
xref: pubmed:11025148 {source="pubmed"}
xref: pubmed:16286304 {source="pubmed"}
xref: pubmed:16441066 {source="pubmed"}
xref: pubmed:17253088 {source="pubmed"}
xref: reaxys:1292488 {source="reaxys"}
xref: wikipedia.en:Calycosin {source="wikipedia.en"}
is_a: CHEBI:38756 ! methoxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "ZZAJQOPSWWVMBI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O" xsd:string

[Term]
id: CHEBI:17822
name: serine
namespace: chebi_ontology
alt_id: CHEBI:15081
alt_id: CHEBI:26648
alt_id: CHEBI:9116
def: "An α-amino acid that is alanine substituted at position 3 by a hydroxy group." []
subset: 3:STAR
synonym: "2-amino-3-hydroxypropanoic acid" RELATED [iupac]
synonym: "2-Amino-3-hydroxypropionic acid" RELATED [kegg.compound]
synonym: "3-Hydroxyalanine" RELATED [kegg.compound]
synonym: "Serin" RELATED [chebi]
synonym: "Serine" EXACT [KEGG_COMPOUND]
synonym: "Serine" RELATED [kegg.compound]
synonym: "serine" EXACT IUPAC:NAME [IUPAC]
synonym: "serine" RELATED IUPAC:NAME [iupac]
xref: cas:302-84-1 {source="cas"}
xref: gmelin:26429 {source="gmelin"}
xref: kegg.compound:C00716 {source="kegg.compound"}
xref: knapsack:C00001393 {source="knapsack"}
xref: reaxys:1721402 {source="reaxys"}
xref: wikipedia.en:Serine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H7NO3" xsd:string
property_value: chemrof:inchi_key_string "MTCFGRXMJLQNBG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" xsd:string
property_value: chemrof:mass "105.093" xsd:decimal
property_value: chemrof:monoisotopic_mass "105.04259" xsd:decimal
property_value: chemrof:smiles_string "NC(CO)C(=O)O" xsd:string

[Term]
id: CHEBI:17846
name: (S)-naringenin
namespace: chebi_ontology
alt_id: CHEBI:14640
alt_id: CHEBI:25484
alt_id: CHEBI:25488
alt_id: CHEBI:44288
alt_id: CHEBI:7483
def: "The (<i>S</i>)-enantiomer of naringenin." []
subset: 3:STAR
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [iubmb]
synonym: "(-)-(2S)-Naringenin" RELATED [kegg.compound]
synonym: "(-)-(2S)-naringenin" RELATED [iubmb]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-Naringenin" RELATED [kegg.compound]
synonym: "(2S)-naringenin" RELATED [uniprot_ft]
synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [iubmb]
synonym: "4',5,7-Trihydroxyflavanone" RELATED [kegg.compound]
synonym: "4',5,7-trihydroxyflavanone" RELATED [chebi]
synonym: "NARINGENIN" RELATED [pdb-ccd]
synonym: "Naringenin" RELATED [kegg.compound]
synonym: "naringetol" RELATED [hmdb]
synonym: "pelargidanon" RELATED [hmdb]
synonym: "salipurpol" RELATED [hmdb]
xref: cas:480-41-1 {source="cas"}
xref: drugbank:DB03467 {source="drugbank"}
xref: hmdb:HMDB0002670 {source="hmdb"}
xref: kegg.compound:C00509 {source="kegg.compound"}
xref: knapsack:C00000982 {source="knapsack"}
xref: lipidmaps:LMPK12140001 {source="lipidmaps"}
xref: metacyc.compound:NARINGENIN-CMPD {source="metacyc.compound"}
xref: pdb-ccd:NAR {source="pdb-ccd"}
xref: pubmed:11093936 {source="pubmed"}
xref: pubmed:17664077 {source="pubmed"}
xref: reaxys:90699 {source="reaxys"}
xref: wikipedia.en:Naringenin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
is_a: CHEBI:50202 ! naringenin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O5" xsd:string
property_value: chemrof:inchi_key_string "FTVWIRXFELQLPI-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" xsd:string
property_value: chemrof:mass "272.256" xsd:decimal
property_value: chemrof:monoisotopic_mass "272.06847" xsd:decimal
property_value: chemrof:smiles_string "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21" xsd:string

[Term]
id: CHEBI:17855
name: triglyceride
namespace: chebi_ontology
alt_id: CHEBI:15255
alt_id: CHEBI:27085
alt_id: CHEBI:9664
def: "Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids." []
subset: 3:STAR
synonym: "a triacylglycerol" RELATED [uniprot_ft]
synonym: "Triacylglycerol" RELATED [kegg.compound]
synonym: "triacylglycerols" RELATED [lipidmaps]
synonym: "Triglycerid" RELATED [chebi]
synonym: "Triglyceride" RELATED [kegg.compound]
synonym: "triglycerides" EXACT IUPAC:NAME [IUPAC]
synonym: "triglycerides" RELATED IUPAC:NAME [iupac]
synonym: "triglycerides" RELATED [chebi]
synonym: "Triglyzerid" RELATED [chebi]
xref: kegg.compound:C00422 {source="kegg.compound"}
xref: lipidmaps_class:LMGL0301 {source="lipidmaps_class"}
xref: pubmed:2474544 {source="pubmed"}
is_a: CHEBI:18059 ! lipid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H5O6R3" xsd:string
property_value: chemrof:mass "173.1" xsd:decimal
property_value: chemrof:monoisotopic_mass "173.00861" xsd:decimal
property_value: chemrof:smiles_string "[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O" xsd:string

[Term]
id: CHEBI:17883
name: hydrogen chloride
namespace: chebi_ontology
alt_id: CHEBI:13364
alt_id: CHEBI:24635
alt_id: CHEBI:5590
def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." []
subset: 3:STAR
synonym: "[HCl]" RELATED [iupac]
synonym: "chlorane" EXACT IUPAC:NAME [IUPAC]
synonym: "chlorane" RELATED IUPAC:NAME [iupac]
synonym: "chloridohydrogen" EXACT IUPAC:NAME [IUPAC]
synonym: "chloridohydrogen" RELATED IUPAC:NAME [iupac]
synonym: "chlorure d'hydrogene" RELATED [chebi]
synonym: "Chlorwasserstoff" RELATED [chebi]
synonym: "cloruro de hidrogeno" RELATED [chebi]
synonym: "HCl" RELATED [kegg.compound]
synonym: "hydrochloric acid" RELATED [chemidplus]
synonym: "Hydrochloride" RELATED [kegg.compound]
synonym: "Hydrogen chloride" RELATED [kegg.compound]
synonym: "hydrogen chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "hydrogen chloride" RELATED IUPAC:NAME [iupac]
synonym: "Hydrogenchlorid" RELATED [chebi]
synonym: "Wasserstoffchlorid" RELATED [chebi]
xref: cas:7647-01-0 {source="cas"}
xref: drugcentral:4568 {source="drugcentral"}
xref: gmelin:322 {source="gmelin"}
xref: hmdb:HMDB0002306 {source="hmdb"}
xref: kegg.compound:C01327 {source="kegg.compound"}
xref: kegg.drug:D02057 {source="kegg.drug"}
xref: metacyc.compound:HCL {source="metacyc.compound"}
xref: pubmed:15823700 {source="pubmed"}
xref: pubmed:17492841 {source="pubmed"}
xref: pubmed:22804993 {source="pubmed"}
xref: reaxys:1098214 {source="reaxys"}
xref: wikipedia.en:HCl {source="wikipedia.en"}
xref: wikipedia.en:Hydrochloric_acid {source="wikipedia.en"}
is_a: CHEBI:17996 ! chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "HCl" xsd:string
property_value: chemrof:inchi_key_string "VEXZGXHMUGYJMC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClH/h1H" xsd:string
property_value: chemrof:mass "36.461" xsd:decimal
property_value: chemrof:monoisotopic_mass "35.97668" xsd:decimal
property_value: chemrof:smiles_string "[H]Cl" xsd:string

[Term]
id: CHEBI:17898
name: all-trans-retinal
namespace: chebi_ontology
alt_id: CHEBI:12776
alt_id: CHEBI:22348
alt_id: CHEBI:8814
def: "A retinal in which all four exocyclic double bonds have <i>E</i>- (<i>trans</i>-) geometry." []
subset: 3:STAR
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED IUPAC:NAME [iupac]
synonym: "all-E-retinal" RELATED [chemidplus]
synonym: "all-trans-retinal" RELATED [uniprot_ft]
synonym: "all-trans-retinal" RELATED [kegg.compound]
synonym: "all-trans-retinaldehyde" RELATED [nist]
synonym: "all-trans-retinene" RELATED [kegg.compound]
synonym: "all-trans-vitamin A aldehyde" RELATED [kegg.compound]
synonym: "axerophthal" RELATED [metacyc.compound]
synonym: "E-retinal" RELATED [chemidplus]
synonym: "retinal" RELATED [kegg.compound]
synonym: "retinaldehyde" RELATED [chemidplus]
synonym: "retinene" RELATED [kegg.compound]
synonym: "retinene 1" RELATED [chemidplus]
synonym: "retinyl aldehyde" RELATED [chemidplus]
synonym: "trans-retinal" RELATED [chemidplus]
synonym: "trans-vitamin A aldehyde" RELATED [hmdb]
synonym: "vitamin A aldehyde" RELATED [kegg.compound]
synonym: "vitamin A1 aldehyde" RELATED [chemidplus]
xref: cas:116-31-4 {source="cas"}
xref: chemspider:553582 {source="chemspider"}
xref: foodb.food:FDB030668 {source="foodb.food"}
xref: hmdb:HMDB0001358 {source="hmdb"}
xref: kegg.compound:C00376 {source="kegg.compound"}
xref: lipidmaps:LMPR01090002 {source="lipidmaps"}
xref: metacyc.compound:RETINAL {source="metacyc.compound"}
xref: pdb-ccd:RET {source="pdb-ccd"}
xref: pubmed:12168520 {source="pubmed"}
xref: pubmed:15500295 {source="pubmed"}
xref: pubmed:15686550 {source="pubmed"}
xref: pubmed:15724104 {source="pubmed"}
xref: pubmed:16004575 {source="pubmed"}
xref: pubmed:16054134 {source="pubmed"}
xref: pubmed:16128572 {source="pubmed"}
xref: pubmed:17326003 {source="pubmed"}
xref: pubmed:21447403 {source="pubmed"}
xref: pubmed:21995425 {source="pubmed"}
xref: pubmed:22162152 {source="pubmed"}
xref: pubmed:22198730 {source="pubmed"}
xref: pubmed:22220722 {source="pubmed"}
xref: pubmed:22417174 {source="pubmed"}
xref: pubmed:22428905 {source="pubmed"}
xref: pubmed:22431612 {source="pubmed"}
xref: pubmed:22515697 {source="pubmed"}
xref: pubmed:22529810 {source="pubmed"}
xref: pubmed:22559266 {source="pubmed"}
xref: pubmed:22621924 {source="pubmed"}
xref: pubmed:22841964 {source="pubmed"}
xref: pubmed:22879987 {source="pubmed"}
xref: pubmed:26568132 {source="pubmed"}
xref: pubmed:28780307 {source="pubmed"}
xref: pubmed:31931077 {source="pubmed"}
xref: pubmed:32212312 {source="pubmed"}
xref: pubmed:32371567 {source="pubmed"}
xref: pubmed:32492112 {source="pubmed"}
xref: pubmed:33034385 {source="pubmed"}
xref: pubmed:33334878 {source="pubmed"}
xref: reaxys:1914183 {source="reaxys"}
xref: wikipedia.en:Retinal {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H28O" xsd:string
property_value: chemrof:inchi_key_string "NCYCYZXNIZJOKI-OVSJKPMPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string
property_value: chemrof:mass "284.443" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.21402" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string

[Term]
id: CHEBI:17933
name: calcidiol
namespace: chebi_ontology
alt_id: CHEBI:13931
alt_id: CHEBI:19815
alt_id: CHEBI:3304
alt_id: CHEBI:46387
def: "A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D<small><sub>3</sub></small>." []
subset: 3:STAR
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [chemidplus]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED IUPAC:NAME [iupac]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [pdb-ccd]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [jcbn]
synonym: "25(OH)D3" RELATED [chebi]
synonym: "25-hydroxycholecalciferol" RELATED [jcbn]
synonym: "25-Hydroxyvitamin D3" RELATED [kegg.compound]
synonym: "25-hydroxyvitamin D3" RELATED [chebi]
synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [pdb-ccd]
synonym: "Calcidiol" RELATED [kegg.compound]
synonym: "calcidiol" RELATED [uniprot_ft]
synonym: "Calcifediol" RELATED [kegg.compound]
synonym: "calcifediol" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "calcifediol" RELATED http://purl.obolibrary.org/obo/chebi/INN [chebi]
synonym: "Calcifediol anhydrous" RELATED [kegg.compound]
synonym: "calcifediolum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chebi]
synonym: "Rayaldee" RELATED BRAND:NAME [chebi]
xref: cas:19356-17-3 {source="cas"}
xref: drugbank:DB00146 {source="drugbank"}
xref: drugcentral:464 {source="drugcentral"}
xref: kegg.compound:C01561 {source="kegg.compound"}
xref: lipidmaps:LMST03020246 {source="lipidmaps"}
xref: pdb-ccd:VDY {source="pdb-ccd"}
xref: pubmed:16549446 {source="pubmed"}
xref: pubmed:18689406 {source="pubmed"}
xref: pubmed:22487892 {source="pubmed"}
xref: pubmed:22536761 {source="pubmed"}
xref: pubmed:23090338 {source="pubmed"}
xref: pubmed:23566108 {source="pubmed"}
xref: pubmed:9080330 {source="pubmed"}
xref: reaxys:4270041 {source="reaxys"}
xref: wikipedia.en:Calcifediol {source="wikipedia.en"}
is_a: CHEBI:73558 ! D3 vitamins
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H44O2" xsd:string
property_value: chemrof:inchi_key_string "JWUBBDSIWDLEOM-DTOXIADCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" xsd:string
property_value: chemrof:mass "400.647" xsd:decimal
property_value: chemrof:monoisotopic_mass "400.33413" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=CC=C1C[C@@H](O)CCC1=C" xsd:string

[Term]
id: CHEBI:17948
name: (+)-taxifolin
namespace: chebi_ontology
alt_id: CHEBI:15206
alt_id: CHEBI:23764
alt_id: CHEBI:28466
alt_id: CHEBI:42225
alt_id: CHEBI:9415
def: "A taxifolin that has (2<i>R</i>,3<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(+)-Dihydroquercetin" RELATED [kegg.compound]
synonym: "(+)-Taxifolin" RELATED [kegg.compound]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2R,3R)-dihydroquercetin" RELATED [chemidplus]
synonym: "(2R,3R)-dihydroquercetin" RELATED [uniprot_ft]
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" RELATED [chemidplus]
synonym: "Dihydroquercetin" RELATED [kegg.compound]
synonym: "Taxifolin" RELATED [kegg.compound]
synonym: "trans-Dihydroquercetin" RELATED [kegg.compound]
xref: beilstein:93548 {source="beilstein"}
xref: cas:480-18-2 {source="cas"}
xref: drugbank:DB02224 {source="drugbank"}
xref: kegg.compound:C01617 {source="kegg.compound"}
xref: knapsack:C00000677 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5990 {source="lincs.smallmolecule"}
xref: pdb-ccd:DQH {source="pdb-ccd"}
xref: wikipedia.en:Taxifolin {source="wikipedia.en"}
is_a: CHEBI:24697 ! hydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O7" xsd:string
property_value: chemrof:inchi_key_string "CXQWRCVTCMQVQX-LSDHHAIUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1" xsd:string
property_value: chemrof:mass "304.254" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.0583" xsd:decimal
property_value: chemrof:smiles_string "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O" xsd:string

[Term]
id: CHEBI:17965
name: isoorientin
namespace: chebi_ontology
alt_id: CHEBI:14471
alt_id: CHEBI:24905
alt_id: CHEBI:6034
def: "A flavone <em>C</em>-glycoside consisting of luteolin having a β-<small>D</small>-glucosyl residue at the 6-position." []
subset: 3:STAR
synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" RELATED IUPAC:NAME [iupac]
synonym: "2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "Homoorientin" RELATED [chemidplus]
synonym: "Isoorientin" RELATED [kegg.compound]
synonym: "Luteolin-6-C-beta-D-glucoside" RELATED [chebi]
xref: cas:4261-42-1 {source="cas"}
xref: kegg.compound:C01821 {source="kegg.compound"}
xref: knapsack:C00001055 {source="knapsack"}
xref: lipidmaps:LMPK12110469 {source="lipidmaps"}
xref: pubmed:21080643 {source="pubmed"}
xref: pubmed:22529049 {source="pubmed"}
xref: pubmed:22948221 {source="pubmed"}
xref: pubmed:22980875 {source="pubmed"}
xref: pubmed:23026832 {source="pubmed"}
xref: pubmed:23220614 {source="pubmed"}
xref: reaxys:68256 {source="reaxys"}
xref: wikipedia.en:Isoorientin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O11" xsd:string
property_value: chemrof:inchi_key_string "ODBRNZZJSYPIDI-VJXVFPJBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" xsd:string
property_value: chemrof:mass "448.38" xsd:decimal
property_value: chemrof:monoisotopic_mass "448.10056" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12" xsd:string

[Term]
id: CHEBI:17992
name: sucrose
namespace: chebi_ontology
alt_id: CHEBI:15128
alt_id: CHEBI:26812
alt_id: CHEBI:45795
alt_id: CHEBI:9314
def: "A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." []
subset: 3:STAR
synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [kegg.compound]
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [jcbn]
synonym: "Cane sugar" RELATED [kegg.compound]
synonym: "sacarosa" RELATED [chebi]
synonym: "Saccharose" RELATED [kegg.compound]
synonym: "Sacharose" RELATED [chebi]
synonym: "SUCROSE" RELATED [pdb-ccd]
synonym: "Sucrose" RELATED [kegg.compound]
synonym: "sucrose" RELATED [uniprot_ft]
synonym: "table sugar" RELATED [chemidplus]
synonym: "White sugar" RELATED [hmdb]
xref: cas:57-50-1 {source="cas"}
xref: drugbank:DB02772 {source="drugbank"}
xref: drugcentral:4610 {source="drugcentral"}
xref: gmelin:97695 {source="gmelin"}
xref: hmdb:HMDB0000258 {source="hmdb"}
xref: kegg.compound:C00089 {source="kegg.compound"}
xref: kegg.drug:D00025 {source="kegg.drug"}
xref: kegg.drug:D06533 {source="kegg.drug"}
xref: kegg.glycan:G00370 {source="kegg.glycan"}
xref: knapsack:C00001151 {source="knapsack"}
xref: metacyc.compound:SUCROSE {source="metacyc.compound"}
xref: pdb-ccd:SUC {source="pdb-ccd"}
xref: pubmed:11021636 {source="pubmed"}
xref: pubmed:11093712 {source="pubmed"}
xref: pubmed:11111003 {source="pubmed"}
xref: pubmed:12065720 {source="pubmed"}
xref: pubmed:12706980 {source="pubmed"}
xref: pubmed:13508893 {source="pubmed"}
xref: pubmed:15291457 {source="pubmed"}
xref: pubmed:15660210 {source="pubmed"}
xref: pubmed:15792978 {source="pubmed"}
xref: pubmed:15845855 {source="pubmed"}
xref: pubmed:16228482 {source="pubmed"}
xref: pubmed:16304615 {source="pubmed"}
xref: pubmed:16313996 {source="pubmed"}
xref: pubmed:16525719 {source="pubmed"}
xref: pubmed:16660545 {source="pubmed"}
xref: pubmed:16663947 {source="pubmed"}
xref: pubmed:16665852 {source="pubmed"}
xref: pubmed:17233733 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17597061 {source="pubmed"}
xref: pubmed:18625236 {source="pubmed"}
xref: pubmed:19199566 {source="pubmed"}
xref: pubmed:19726178 {source="pubmed"}
xref: pubmed:21703290 {source="pubmed"}
xref: pubmed:21972845 {source="pubmed"}
xref: pubmed:22085755 {source="pubmed"}
xref: pubmed:22311778 {source="pubmed"}
xref: pubmed:22404833 {source="pubmed"}
xref: pubmed:22751876 {source="pubmed"}
xref: reaxys:1435311 {source="reaxys"}
xref: reaxys:90825 {source="reaxys"}
xref: wikipedia.en:Sucrose {source="wikipedia.en"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:36233 ! disaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "CZMRCDWAGMRECN-UGDNZRGBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[a2122h-1a_1-5][ha122h-2b_2-5]/1-2/a1-b2" xsd:string

[Term]
id: CHEBI:17996
name: chloride
namespace: chebi_ontology
alt_id: CHEBI:13291
alt_id: CHEBI:13970
alt_id: CHEBI:3616
alt_id: CHEBI:3731
alt_id: CHEBI:48804
def: "A halide anion formed when chlorine picks up an electron to form an an anion." []
subset: 3:STAR
synonym: "Chloride" EXACT [KEGG_COMPOUND]
synonym: "Chloride" RELATED [kegg.compound]
synonym: "chloride" EXACT [UniProt]
synonym: "chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "chloride" RELATED IUPAC:NAME [iupac]
synonym: "chloride" RELATED [uniprot_ft]
synonym: "CHLORIDE ION" RELATED [pdb-ccd]
synonym: "Chloride ion" RELATED [kegg.compound]
synonym: "Chloride(1-)" RELATED [chemidplus]
synonym: "chloride(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "chloride(1-)" RELATED IUPAC:NAME [iupac]
synonym: "Chlorine anion" RELATED [nist]
synonym: "Cl(-)" RELATED [iupac]
synonym: "Cl-" RELATED [kegg.compound]
xref: beilstein:3587171 {source="beilstein"}
xref: cas:16887-00-6 {source="cas"}
xref: foodb.food:FDB006557 {source="foodb.food"}
xref: gmelin:14910 {source="gmelin"}
xref: hmdb:HMDB0000492 {source="hmdb"}
xref: kegg.compound:C00698 {source="kegg.compound"}
xref: metacyc.compound:CL- {source="metacyc.compound"}
xref: pdb-ccd:CL {source="pdb-ccd"}
xref: pubmed:38280867 {source="pubmed"}
xref: pubmed:38573803 {source="pubmed"}
xref: pubmed:38604039 {source="pubmed"}
xref: umbbd.compound:c0884 {source="umbbd.compound"}
xref: wikipedia.en:Chloride {source="wikipedia.en"}
is_a: CDNO:0000016 ! dietary chlorine
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cl" xsd:string
property_value: chemrof:inchi_key_string "VEXZGXHMUGYJMC-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClH/h1H/p-1" xsd:string
property_value: chemrof:mass "35.453" xsd:decimal
property_value: chemrof:monoisotopic_mass "34.9694" xsd:decimal
property_value: chemrof:smiles_string "[Cl-]" xsd:string

[Term]
id: CHEBI:18024
name: D-galacturonic acid
namespace: chebi_ontology
alt_id: CHEBI:20976
alt_id: CHEBI:20978
def: "The <small>D</small>-enantiomer of galacturonic acid. It is the main component of pectin." []
subset: 3:STAR
synonym: "D-galacturonate" EXACT [ChEBI]
synonym: "D-galacturonate" RELATED [chebi]
synonym: "D-galacturonic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "D-galacturonic acid" RELATED IUPAC:NAME [iupac]
synonym: "D-galacturonic acids" RELATED [chebi]
xref: pubmed:21683149 {source="pubmed"}
xref: pubmed:24502254 {source="pubmed"}
is_a: CHEBI:33830 ! galacturonic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H10O7" xsd:string
property_value: chemrof:mass "194.14" xsd:decimal
property_value: chemrof:monoisotopic_mass "194.04265" xsd:decimal

[Term]
id: CHEBI:18026
is_a: CHEBI:24676 ! hydroxybenzoic acid

[Term]
id: CHEBI:18035
name: diglyceride
namespace: chebi_ontology
alt_id: CHEBI:14135
alt_id: CHEBI:23653
alt_id: CHEBI:4481
def: "A glyceride that is glycerol in which any two of the hydroxy groups have been acylated. In the structure shown, two of the R groups (positions not specified) are acyl groups while the remaining R group can be either H or an alkyl group." []
subset: 3:STAR
synonym: "a diacylglycerol" RELATED [uniprot_ft]
synonym: "di-O-acylglycerols" RELATED [chebi]
synonym: "Diacylglycerol" RELATED [kegg.compound]
synonym: "diacylglycerols" RELATED [lipidmaps]
synonym: "Diglyceride" RELATED [kegg.compound]
synonym: "diglycerides" EXACT IUPAC:NAME [IUPAC]
synonym: "diglycerides" RELATED IUPAC:NAME [iupac]
synonym: "diglycerides" RELATED [chebi]
xref: kegg.compound:C00165 {source="kegg.compound"}
xref: lipidmaps_class:LMGL0201 {source="lipidmaps_class"}
is_a: CHEBI:18059 ! lipid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H6O5R2" xsd:string
property_value: chemrof:mass "89.07" xsd:decimal
property_value: chemrof:monoisotopic_mass "89.02387" xsd:decimal
property_value: chemrof:smiles_string "*OCC(CO*)O*" xsd:string

[Term]
id: CHEBI:18059
name: lipid
namespace: chebi_ontology
alt_id: CHEBI:14517
alt_id: CHEBI:25054
alt_id: CHEBI:6486
def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." []
subset: 3:STAR
synonym: "Lipid" RELATED [kegg.compound]
synonym: "lipids" EXACT IUPAC:NAME [IUPAC]
synonym: "lipids" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C01356 {source="kegg.compound"}
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:18067
name: phylloquinone
namespace: chebi_ontology
alt_id: CHEBI:11611
alt_id: CHEBI:14833
alt_id: CHEBI:26105
alt_id: CHEBI:45148
alt_id: CHEBI:8181
def: "A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." []
subset: 3:STAR
synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [chemidplus]
synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [nist]
synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" RELATED IUPAC:NAME [iupac]
synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [chemidplus]
synonym: "2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [kegg.compound]
synonym: "3-phytylmenadione" RELATED [chemidplus]
synonym: "alpha-phylloquinone" RELATED [nist]
synonym: "fitomenadiona" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "fitomenadione" RELATED [chemidplus]
synonym: "Mephyton" RELATED BRAND:NAME [kegg.drug]
synonym: "Phyllochinon" RELATED [chemidplus]
synonym: "Phyllochinonum" RELATED [chemidplus]
synonym: "PHYLLOQUINONE" RELATED [pdb-ccd]
synonym: "Phylloquinone" RELATED [kegg.compound]
synonym: "phylloquinone" RELATED [uniprot_ft]
synonym: "phytomenadione" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "phytomenadionum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "phytonadione" RELATED [kegg.compound]
synonym: "Phytonadionum" RELATED [chemidplus]
synonym: "Phytylmenadione" RELATED [chemidplus]
synonym: "trans-Phylloquinone" RELATED [nist]
synonym: "Vitamin K1" RELATED [kegg.compound]
synonym: "vitamin K1" RELATED [chebi]
synonym: "vitamin K1(20)" RELATED [chemidplus]
xref: cas:84-80-0 {source="cas"}
xref: chemspider:4447652 {source="chemspider"}
xref: drugbank:DB01022 {source="drugbank"}
xref: drugcentral:2843 {source="drugcentral"}
xref: hmdb:HMDB0003555 {source="hmdb"}
xref: kegg.compound:C02059 {source="kegg.compound"}
xref: kegg.drug:D00148 {source="kegg.drug"}
xref: knapsack:C00002868 {source="knapsack"}
xref: lipidmaps:LMPR02030028 {source="lipidmaps"}
xref: metacyc.compound:2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE {source="metacyc.compound"}
xref: pdb-ccd:PQN {source="pdb-ccd"}
xref: pmc:PMC6577341 {source="pmc"}
xref: pmc:PMC8180628 {source="pmc"}
xref: pubmed:1009028 {source="pubmed"}
xref: pubmed:10701947 {source="pubmed"}
xref: pubmed:10893417 {source="pubmed"}
xref: pubmed:11003724 {source="pubmed"}
xref: pubmed:15686525 {source="pubmed"}
xref: pubmed:15773196 {source="pubmed"}
xref: pubmed:19588895 {source="pubmed"}
xref: pubmed:19996170 {source="pubmed"}
xref: pubmed:21169510 {source="pubmed"}
xref: pubmed:21645693 {source="pubmed"}
xref: pubmed:21844348 {source="pubmed"}
xref: pubmed:21914559 {source="pubmed"}
xref: pubmed:27337968 {source="pubmed"}
xref: pubmed:2851012 {source="pubmed"}
xref: pubmed:30609653 {source="pubmed"}
xref: pubmed:32090699 {source="pubmed"}
xref: pubmed:32109957 {source="pubmed"}
xref: pubmed:32221088 {source="pubmed"}
xref: pubmed:32222983 {source="pubmed"}
xref: pubmed:32445363 {source="pubmed"}
xref: pubmed:33793953 {source="pubmed"}
xref: pubmed:33968245 {source="pubmed"}
xref: pubmed:34134516 {source="pubmed"}
xref: pubmed:5511811 {source="pubmed"}
xref: pubmed:7657478 {source="pubmed"}
xref: reaxys:2568816 {source="reaxys"}
xref: wikipedia.en:Phytomenadione {source="wikipedia.en"}
is_a: CHEBI:28384 ! vitamin K
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C31H46O2" xsd:string
property_value: chemrof:inchi_key_string "MBWXNTAXLNYFJB-NKFFZRIASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" xsd:string
property_value: chemrof:mass "450.707" xsd:decimal
property_value: chemrof:monoisotopic_mass "450.34978" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(C/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O" xsd:string

[Term]
id: CHEBI:18088
name: formononetin
namespace: chebi_ontology
alt_id: CHEBI:14279
alt_id: CHEBI:18194
alt_id: CHEBI:24086
alt_id: CHEBI:5146
def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'." []
subset: 3:STAR
synonym: "4'-O-methyldaidzein" RELATED [chebi]
synonym: "7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone" RELATED [hmdb]
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [chebi]
synonym: "7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" RELATED [hmdb]
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "7-Hydroxy-4'-methoxyisoflavone" RELATED [hmdb]
synonym: "biochanin B" RELATED [chebi]
synonym: "Formononetin" RELATED [kegg.compound]
synonym: "formononetol" RELATED [chebi]
xref: beilstein:1288158 {source="beilstein"}
xref: cas:485-72-3 {source="cas"}
xref: hmdb:HMDB0005808 {source="hmdb"}
xref: kegg.compound:C00858 {source="kegg.compound"}
xref: knapsack:C00002525 {source="knapsack"}
xref: lincs.smallmolecule:LSM-19000 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12050037 {source="lipidmaps"}
xref: metacyc.compound:FORMONONETIN {source="metacyc.compound"}
xref: pubmed:16108819 {source="pubmed"}
xref: pubmed:24023812 {source="pubmed"}
xref: reaxys:237979 {source="reaxys"}
xref: wikipedia.en:Formononetin {source="wikipedia.en"}
is_a: CHEBI:38757 ! isoflavones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O4" xsd:string
property_value: chemrof:inchi_key_string "HKQYGTCOTHHOMP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" xsd:string
property_value: chemrof:mass "268.268" xsd:decimal
property_value: chemrof:monoisotopic_mass "268.07356" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1" xsd:string

[Term]
id: CHEBI:18101
name: 4-hydroxyphenylacetic acid
namespace: chebi_ontology
alt_id: CHEBI:12014
alt_id: CHEBI:1874
alt_id: CHEBI:20419
alt_id: CHEBI:40091
def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group." []
subset: 3:STAR
synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(4-hydroxyphenyl)acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "(p-hydroxyphenyl)acetic acid" RELATED [chemidplus]
synonym: "4-carboxymethylphenol" RELATED [chemidplus]
synonym: "4-hydroxybenzeneacetic acid" RELATED [chemidplus]
synonym: "4-Hydroxyphenylacetate" RELATED [kegg.compound]
synonym: "4-Hydroxyphenylacetic acid" RELATED [kegg.compound]
synonym: "p-hydroxyphenylacetic acid" RELATED [chemidplus]
xref: cas:156-38-7 {source="cas"}
xref: hmdb:HMDB0000020 {source="hmdb"}
xref: kegg.compound:C00642 {source="kegg.compound"}
xref: metacyc.compound:4-HYDROXYPHENYLACETATE {source="metacyc.compound"}
xref: pdb-ccd:4HP {source="pdb-ccd"}
xref: pubmed:11339992 {source="pubmed"}
xref: pubmed:21476434 {source="pubmed"}
xref: pubmed:22296160 {source="pubmed"}
xref: pubmed:24636068 {source="pubmed"}
xref: pubmed:24831010 {source="pubmed"}
xref: pubmed:7126379 {source="pubmed"}
xref: pubmed:977696 {source="pubmed"}
xref: reaxys:1448766 {source="reaxys"}
xref: umbbd.compound:c0271 {source="umbbd.compound"}
xref: wikipedia.en:4-hydroxyphenylacetic_acid {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O3" xsd:string
property_value: chemrof:inchi_key_string "XQXPVVBIMDBYFF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string
property_value: chemrof:mass "152.149" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)Cc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:18125
name: trans-2-coumaric acid
namespace: chebi_ontology
alt_id: CHEBI:1047
alt_id: CHEBI:11541
alt_id: CHEBI:19516
alt_id: CHEBI:27048
alt_id: CHEBI:39811
def: "The <i>trans</i>-isomer of 2-coumaric acid." []
subset: 3:STAR
synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [nist]
synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [pdb-ccd]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(E)-2-hydroxycinnamic acid" RELATED [nist]
synonym: "(E)-3-(2-hydroxy-phenyl)-acrylic acid" RELATED [chebi]
synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [nist]
synonym: "(E)-o-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "2-Coumarate" RELATED [kegg.compound]
synonym: "2-Coumaric acid" RELATED [kegg.compound]
synonym: "2-Hydroxycinnamate" RELATED [kegg.compound]
synonym: "o-Coumaric acid" RELATED [kegg.compound]
synonym: "o-hydroxy-trans-cinnamic acid" RELATED [nist]
synonym: "trans-2-Hydroxycinnamate" RELATED [kegg.compound]
synonym: "trans-2-Hydroxycinnamic acid" RELATED [kegg.compound]
synonym: "trans-o-hydroxycinnamic acid" RELATED [chemidplus]
xref: cas:583-17-5 {source="cas"}
xref: cas:614-60-8 {source="cas"}
xref: drugbank:DB01650 {source="drugbank"}
xref: gmelin:1319861 {source="gmelin"}
xref: hmdb:HMDB0002641 {source="hmdb"}
xref: kegg.compound:C01772 {source="kegg.compound"}
xref: pdb-ccd:2HC {source="pdb-ccd"}
xref: pubmed:23293469 {source="pubmed"}
xref: reaxys:1100900 {source="reaxys"}
xref: wikipedia.en:O-Coumaric_acid {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "PMOWTIHVNWZYFI-AATRIKPKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)/C=C/c1ccccc1O" xsd:string

[Term]
id: CHEBI:18128
name: luteolin 7-O-beta-D-glucosiduronic acid
namespace: chebi_ontology
alt_id: CHEBI:14538
alt_id: CHEBI:14540
alt_id: CHEBI:25090
alt_id: CHEBI:6583
def: "A luteolin glucosiduronic acid consisting of luteolin having a β-<small>D</small>-glucosiduronic acid residue attached at the 7-position." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "Cyanidenon-7-O-beta-D-glucuronic acid" RELATED [chemidplus]
synonym: "Luteolin 7-glucuronide" RELATED [chemidplus]
synonym: "Luteolin 7-O-beta-D-glucuronopyranoside" RELATED [chemidplus]
synonym: "Luteolin 7-O-glucuronide" RELATED [kegg.compound]
xref: cas:29741-10-4 {source="cas"}
xref: kegg.compound:C03515 {source="kegg.compound"}
xref: lipidmaps:LMPK12110644 {source="lipidmaps"}
xref: metacyc.compound:LUTEOLIN-7-O-BETA-D-GLUCURONIDE {source="metacyc.compound"}
xref: pubmed:12088434 {source="pubmed"}
xref: pubmed:1620743 {source="pubmed"}
xref: pubmed:7766058 {source="pubmed"}
xref: reaxys:5785426 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H18O12" xsd:string
property_value: chemrof:inchi_key_string "VSUOKLTVXQRUSG-ZFORQUDYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" xsd:string
property_value: chemrof:mass "462.363" xsd:decimal
property_value: chemrof:monoisotopic_mass "462.07983" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:18135
name: catechol
namespace: chebi_ontology
alt_id: CHEBI:135158
alt_id: CHEBI:13950
alt_id: CHEBI:23054
alt_id: CHEBI:3467
alt_id: CHEBI:41441
def: "A  benzenediol comprising of a benzene core carrying two hydroxy substituents <em>ortho </em> to each other." []
subset: 3:STAR
synonym: "1,2-Benzenediol" RELATED [kegg.compound]
synonym: "1,2-Dihydroxybenzene" RELATED [kegg.compound]
synonym: "2-hydroxyphenol" RELATED [chebi]
synonym: "alpha-hydroxyphenol" RELATED [chebi]
synonym: "benzene-1,2-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "benzene-1,2-diol" RELATED IUPAC:NAME [iupac]
synonym: "Brenzcatechin" RELATED [kegg.compound]
synonym: "Catechol" RELATED [kegg.compound]
synonym: "catechol" RELATED [uniprot_ft]
synonym: "o-Benzenediol" RELATED [kegg.compound]
synonym: "o-hydroxyphenol" RELATED [nist]
synonym: "pyrocatechin" RELATED [chebi]
synonym: "Pyrocatechol" RELATED [kegg.compound]
xref: cas:120-80-9 {source="cas"}
xref: cas:12385-08-9 {source="cas"}
xref: drugbank:DB02232 {source="drugbank"}
xref: gmelin:2936 {source="gmelin"}
xref: hmdb:HMDB0000957 {source="hmdb"}
xref: kegg.compound:C00090 {source="kegg.compound"}
xref: kegg.compound:C01785 {source="kegg.compound"}
xref: kegg.compound:C15571 {source="kegg.compound"}
xref: knapsack:C00002644 {source="knapsack"}
xref: metacyc.compound:CATECHOL {source="metacyc.compound"}
xref: pdb-ccd:CAQ {source="pdb-ccd"}
xref: pubmed:10651166 {source="pubmed"}
xref: pubmed:11470755 {source="pubmed"}
xref: pubmed:15951152 {source="pubmed"}
xref: pubmed:16610220 {source="pubmed"}
xref: reaxys:471401 {source="reaxys"}
xref: umbbd.compound:c0097 {source="umbbd.compound"}
xref: wikipedia.en:Catechol {source="wikipedia.en"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O2" xsd:string
property_value: chemrof:inchi_key_string "YCIMNLLNPGFGHC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" xsd:string
property_value: chemrof:mass "110.112" xsd:decimal
property_value: chemrof:monoisotopic_mass "110.03678" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccccc1O" xsd:string

[Term]
id: CHEBI:18152
name: myricetin
namespace: chebi_ontology
alt_id: CHEBI:14636
alt_id: CHEBI:44341
alt_id: CHEBI:7053
def: "A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of <em>Myrica rubra</em> and other plants." []
subset: 3:STAR
synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [chemidplus]
synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Cannabiscetin" RELATED [chemidplus]
synonym: "Myricetin" RELATED [kegg.compound]
synonym: "Myricetol" RELATED [chemidplus]
xref: cas:529-44-2 {source="cas"}
xref: drugbank:DB02375 {source="drugbank"}
xref: hmdb:HMDB0002755 {source="hmdb"}
xref: kegg.compound:C10107 {source="kegg.compound"}
xref: knapsack:C00001071 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2957 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110001 {source="lipidmaps"}
xref: metacyc.compound:MYRICETIN {source="metacyc.compound"}
xref: pdb-ccd:MYC {source="pdb-ccd"}
xref: pubmed:19407970 {source="pubmed"}
xref: pubmed:19778600 {source="pubmed"}
xref: pubmed:22482362 {source="pubmed"}
xref: pubmed:23099505 {source="pubmed"}
xref: pubmed:23232835 {source="pubmed"}
xref: pubmed:23265454 {source="pubmed"}
xref: pubmed:23736695 {source="pubmed"}
xref: reaxys:332331 {source="reaxys"}
xref: wikipedia.en:Myricetin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O8" xsd:string
property_value: chemrof:inchi_key_string "IKMDFBPHZNJCSN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" xsd:string
property_value: chemrof:mass "318.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "318.03757" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:18154
name: polysaccharide
namespace: chebi_ontology
alt_id: CHEBI:14864
alt_id: CHEBI:26205
alt_id: CHEBI:8322
def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." []
subset: 3:STAR
synonym: "Glycan" RELATED [kegg.compound]
synonym: "Glycane" RELATED [chebi]
synonym: "glycans" RELATED [iupac]
synonym: "Glykan" RELATED [chebi]
synonym: "Glykane" RELATED [chebi]
synonym: "polisacarido" RELATED [chebi]
synonym: "polisacaridos" RELATED [iupac]
synonym: "Polysaccharide" RELATED [kegg.compound]
synonym: "polysaccharides" EXACT IUPAC:NAME [IUPAC]
synonym: "polysaccharides" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C00420 {source="kegg.compound"}
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:18176
name: 2-coumaric acid
namespace: chebi_ontology
alt_id: CHEBI:1151
alt_id: CHEBI:19517
alt_id: CHEBI:19633
def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring." []
subset: 3:STAR
synonym: "2-Hydroxycinnamate" RELATED [kegg.compound]
synonym: "2-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [chebi]
synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "o-coumaric acid, 2-hydroxycinnamic acid" RELATED []
xref: agr:IND43878326 {source="agr"}
xref: agr:IND44077244 {source="agr"}
xref: cas:583-17-5 {source="cas"}
xref: pubmed:24248866 {source="pubmed"}
xref: pubmed:24868863 {source="pubmed"}
xref: reaxys:2207352 {source="reaxys"}
is_a: CHEBI:23401 ! coumaric acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "PMOWTIHVNWZYFI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=Cc1ccccc1O)C(=O)O" xsd:string

[Term]
id: CHEBI:18185
name: gamma-tocopherol
namespace: chebi_ontology
alt_id: CHEBI:10579
alt_id: CHEBI:12406
alt_id: CHEBI:24199
def: "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils." []
subset: 3:STAR
synonym: "(+)-gamma-tocopherol" RELATED [hmdb]
synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [chemidplus]
synonym: "(2R,4'R,8'R)-gamma-tocopherol" RELATED [hmdb]
synonym: "(R,R,R)-gamma-tocopherol" RELATED [hmdb]
synonym: "7,8-dimethyltocol" RELATED [chebi]
synonym: "D-gamma-tocopherol" RELATED [chemidplus]
synonym: "E308" RELATED [chebi]
synonym: "Gamma-tocopherol" RELATED [uniprot_ft]
synonym: "gamma-Tocopherol" RELATED [kegg.compound]
synonym: "RRR-gamma-tocopherol" RELATED [chebi]
synonym: "γ-tocopherol" RELATED []
xref: agr:IND605428769 {source="agr"}
xref: agr:IND607289207 {source="agr"}
xref: cas:54-28-4 {source="cas"}
xref: chemspider:83708 {source="chemspider"}
xref: drugbank:DB15394 {source="drugbank"}
xref: foodb.food:FDB002431 {source="foodb.food"}
xref: hmdb:HMDB0001492 {source="hmdb"}
xref: kegg.compound:C02483 {source="kegg.compound"}
xref: knapsack:C00007365 {source="knapsack"}
xref: lipidmaps:LMPR02020065 {source="lipidmaps"}
xref: metacyc.compound:GAMA-TOCOPHEROL {source="metacyc.compound"}
xref: pubmed:10875465 {source="pubmed"}
xref: pubmed:1146729 {source="pubmed"}
xref: pubmed:11811542 {source="pubmed"}
xref: pubmed:14871472 {source="pubmed"}
xref: pubmed:14988604 {source="pubmed"}
xref: pubmed:15189696 {source="pubmed"}
xref: pubmed:15190048 {source="pubmed"}
xref: pubmed:15213374 {source="pubmed"}
xref: pubmed:15256801 {source="pubmed"}
xref: pubmed:15493460 {source="pubmed"}
xref: pubmed:15753151 {source="pubmed"}
xref: pubmed:15932790 {source="pubmed"}
xref: pubmed:16115338 {source="pubmed"}
xref: pubmed:16336861 {source="pubmed"}
xref: pubmed:16384840 {source="pubmed"}
xref: pubmed:16400056 {source="pubmed"}
xref: pubmed:16481153 {source="pubmed"}
xref: pubmed:16875031 {source="pubmed"}
xref: pubmed:17823432 {source="pubmed"}
xref: pubmed:18582912 {source="pubmed"}
xref: pubmed:19838939 {source="pubmed"}
xref: pubmed:22411374 {source="pubmed"}
xref: pubmed:22513202 {source="pubmed"}
xref: pubmed:22607470 {source="pubmed"}
xref: pubmed:22888664 {source="pubmed"}
xref: pubmed:23429409 {source="pubmed"}
xref: pubmed:2388136 {source="pubmed"}
xref: pubmed:23993952 {source="pubmed"}
xref: pubmed:25501796 {source="pubmed"}
xref: pubmed:25916693 {source="pubmed"}
xref: pubmed:28211759 {source="pubmed"}
xref: pubmed:28506847 {source="pubmed"}
xref: pubmed:28629117 {source="pubmed"}
xref: pubmed:30361021 {source="pubmed"}
xref: pubmed:31136626 {source="pubmed"}
xref: pubmed:31583056 {source="pubmed"}
xref: pubmed:31957471 {source="pubmed"}
xref: pubmed:32065446 {source="pubmed"}
xref: pubmed:32197490 {source="pubmed"}
xref: pubmed:32488024 {source="pubmed"}
xref: pubmed:33352218 {source="pubmed"}
xref: pubmed:33549947 {source="pubmed"}
xref: pubmed:6618108 {source="pubmed"}
xref: pubmed:6875389 {source="pubmed"}
xref: pubmed:6959572 {source="pubmed"}
xref: pubmed:8514270 {source="pubmed"}
xref: pubmed:9537614 {source="pubmed"}
xref: pubmed:9808643 {source="pubmed"}
xref: reaxys:93072 {source="reaxys"}
xref: wikipedia.en:Gamma-Tocopherol {source="wikipedia.en"}
is_a: CHEBI:27013 ! tocopherol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H48O2" xsd:string
property_value: chemrof:inchi_key_string "QUEDXNHFTDJVIY-DQCZWYHMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" xsd:string
property_value: chemrof:mass "416.69" xsd:decimal
property_value: chemrof:monoisotopic_mass "416.36543" xsd:decimal
property_value: chemrof:smiles_string "Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2" xsd:string

[Term]
id: CHEBI:18186
name: tyrosine
namespace: chebi_ontology
alt_id: CHEBI:15277
alt_id: CHEBI:27176
alt_id: CHEBI:9800
def: "An α-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." []
subset: 3:STAR
synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [iupac]
synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [kegg.compound]
synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [kegg.compound]
synonym: "tirosina" RELATED [chebi]
synonym: "Tyr" RELATED [chebi]
synonym: "Tyrosin" RELATED [chebi]
synonym: "Tyrosine" EXACT [KEGG_COMPOUND]
synonym: "Tyrosine" RELATED [kegg.compound]
synonym: "tyrosine" EXACT IUPAC:NAME [IUPAC]
synonym: "tyrosine" RELATED IUPAC:NAME [iupac]
synonym: "Y" RELATED [chebi]
xref: cas:55520-40-6 {source="cas"}
xref: cas:556-03-6 {source="cas"}
xref: gmelin:27744 {source="gmelin"}
xref: kegg.compound:C01536 {source="kegg.compound"}
xref: knapsack:C00001397 {source="knapsack"}
xref: pubmed:17190852 {source="pubmed"}
xref: reaxys:515881 {source="reaxys"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H11NO3" xsd:string
property_value: chemrof:inchi_key_string "OUYCCCASQSFEME-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" xsd:string
property_value: chemrof:mass "181.191" xsd:decimal
property_value: chemrof:monoisotopic_mass "181.07389" xsd:decimal
property_value: chemrof:smiles_string "NC(Cc1ccc(O)cc1)C(=O)O" xsd:string

[Term]
id: CHEBI:181906
name: Polydextrose
namespace: chebi_ontology
subset: 2:STAR
synonym: "6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol" EXACT IUPAC:NAME [SUBMITTER]
synonym: "6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol" RELATED IUPAC:NAME [submitter]
xref: chemspider:30782594 {source="chemspider"}
xref: hmdb:HMDB0133305 {source="hmdb"}
is_a: CHEBI:16646 ! carbohydrate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "DLRVVLDZNNYCBX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O" xsd:string

[Term]
id: CHEBI:18211
name: citrulline
namespace: chebi_ontology
alt_id: CHEBI:14002
alt_id: CHEBI:3730
def: "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the <em>N</em><small><sup>5</small></sup>-position." []
subset: 3:STAR
synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-amino-5-(carbamoylamino)pentanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Amino-5-uredovaleric acid" RELATED [kegg.compound]
synonym: "Cit" RELATED [iupac]
synonym: "citrulina" RELATED [chebi]
synonym: "Citrullin" RELATED [chebi]
synonym: "Citrulline" EXACT [KEGG_COMPOUND]
synonym: "Citrulline" RELATED [kegg.compound]
synonym: "citrulline" EXACT IUPAC:NAME [IUPAC]
synonym: "citrulline" RELATED IUPAC:NAME [iupac]
synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [chemidplus]
synonym: "dl-citrulline" RELATED [nist]
synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [nist]
synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [chebi]
synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [nist]
synonym: "N(5)-carbamoylornithine" EXACT IUPAC:NAME [IUPAC]
synonym: "N(5)-carbamoylornithine" RELATED IUPAC:NAME [iupac]
xref: beilstein:2328251 {source="beilstein"}
xref: cas:627-77-0 {source="cas"}
xref: pubmed:11094453 {source="pubmed"}
xref: pubmed:11113071 {source="pubmed"}
xref: pubmed:11696417 {source="pubmed"}
xref: pubmed:1378088 {source="pubmed"}
xref: pubmed:16082501 {source="pubmed"}
xref: pubmed:16708633 {source="pubmed"}
xref: pubmed:17005970 {source="pubmed"}
xref: pubmed:17513438 {source="pubmed"}
xref: pubmed:17558653 {source="pubmed"}
xref: pubmed:17693747 {source="pubmed"}
xref: pubmed:18437289 {source="pubmed"}
xref: pubmed:18440672 {source="pubmed"}
xref: pubmed:18989563 {source="pubmed"}
xref: pubmed:19144577 {source="pubmed"}
xref: pubmed:21129371 {source="pubmed"}
xref: pubmed:21482070 {source="pubmed"}
xref: reaxys:1725417 {source="reaxys"}
xref: wikipedia.en:Citrulline {source="wikipedia.en"}
is_a: CHEBI:83820 ! non-proteinogenic amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H13N3O3" xsd:string
property_value: chemrof:inchi_key_string "RHGKLRLOHDJJDR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" xsd:string
property_value: chemrof:mass "175.188" xsd:decimal
property_value: chemrof:monoisotopic_mass "175.09569" xsd:decimal
property_value: chemrof:smiles_string "NC(=O)NCCCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:18222
name: xylose
namespace: chebi_ontology
alt_id: CHEBI:10085
alt_id: CHEBI:15332
alt_id: CHEBI:27348
alt_id: CHEBI:33944
alt_id: CHEBI:46500
def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." []
subset: 3:STAR
synonym: "DL-xylose" RELATED [chebi]
synonym: "Xyl" RELATED [jcbn]
synonym: "xylo-pentose" EXACT IUPAC:NAME [IUPAC]
synonym: "xylo-pentose" RELATED IUPAC:NAME [iupac]
synonym: "Xylose" EXACT [KEGG_COMPOUND]
synonym: "Xylose" RELATED [kegg.compound]
synonym: "xylose" EXACT IUPAC:NAME [IUPAC]
synonym: "xylose" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C01394 {source="kegg.compound"}
xref: wikipedia.en:Xylose {source="wikipedia.en"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal

[Term]
id: CHEBI:18224
name: isoeugenol
namespace: chebi_ontology
alt_id: CHEBI:14466
alt_id: CHEBI:6007
def: "A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group." []
subset: 3:STAR
synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" RELATED [chemidplus]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [nist]
synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" RELATED IUPAC:NAME [iupac]
synonym: "2-Methoxy-4-propenylphenol" RELATED [chemidplus]
synonym: "3-Methoxy-4-hydroxypropenylbenzene" RELATED [nist]
synonym: "4-Hydroxy-3-methoxypropenylbenzene" RELATED [nist]
synonym: "4-Propenylguaiacol" RELATED [chemidplus]
synonym: "Isoeugenol" RELATED [kegg.compound]
synonym: "isoeugenol" RELATED [uniprot_ft]
synonym: "Propenylguaiacol" RELATED [nist]
xref: cas:97-54-1 {source="cas"}
xref: gmelin:2235523 {source="gmelin"}
xref: kegg.compound:C10469 {source="kegg.compound"}
xref: pubmed:11033063 {source="pubmed"}
xref: pubmed:17573874 {source="pubmed"}
xref: pubmed:17698059 {source="pubmed"}
xref: pubmed:18416757 {source="pubmed"}
xref: pubmed:21969073 {source="pubmed"}
xref: pubmed:21989800 {source="pubmed"}
xref: pubmed:22613214 {source="pubmed"}
xref: pubmed:22671430 {source="pubmed"}
xref: pubmed:22686307 {source="pubmed"}
xref: pubmed:22827268 {source="pubmed"}
xref: pubmed:23047101 {source="pubmed"}
xref: pubmed:23161090 {source="pubmed"}
xref: pubmed:23281757 {source="pubmed"}
xref: pubmed:23286982 {source="pubmed"}
xref: pubmed:23306890 {source="pubmed"}
xref: pubmed:23391906 {source="pubmed"}
xref: pubmed:23627552 {source="pubmed"}
xref: pubmed:29079364 {source="pubmed"}
xref: pubmed:9084914 {source="pubmed"}
xref: reaxys:1909602 {source="reaxys"}
xref: wikipedia.en:Isoeugenol {source="wikipedia.en"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H12O2" xsd:string
property_value: chemrof:inchi_key_string "BJIOGJUNALELMI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" xsd:string
property_value: chemrof:mass "164.204" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.08373" xsd:decimal
property_value: chemrof:smiles_string "CC=Cc1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:18233
name: xyloglucan
namespace: chebi_ontology
alt_id: CHEBI:10081
alt_id: CHEBI:15330
alt_id: CHEBI:27344
def: "A glucan that consists of a backbone of α-(1→4)-linked glucose residues, most of which are substituted with (1→6)-linked xylose side-chains." []
subset: 3:STAR
synonym: "Xyloglucan" RELATED [kegg.compound]
synonym: "xyloglucan" RELATED [uniprot_ft]
xref: kegg.compound:C00807 {source="kegg.compound"}
xref: wikipedia.en:Xyloglucan {source="wikipedia.en"}
is_a: CHEBI:61266 ! hemicellulose

[Term]
id: CHEBI:18237
name: glutamic acid
namespace: chebi_ontology
alt_id: CHEBI:24314
alt_id: CHEBI:5431
def: "An α-amino acid that is glutaric acid bearing a single amino substituent at position 2." []
subset: 3:STAR
synonym: "2-Aminoglutaric acid" RELATED [kegg.compound]
synonym: "2-aminopentanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-aminopentanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "DL-Glutamic acid" RELATED [kegg.drug]
synonym: "DL-Glutaminic acid" RELATED [kegg.compound]
synonym: "E" RELATED [chebi]
synonym: "Glu" RELATED [chebi]
synonym: "Glutamate" RELATED [kegg.compound]
synonym: "Glutamic acid" RELATED [kegg.compound]
synonym: "glutamic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "glutamic acid" RELATED IUPAC:NAME [iupac]
synonym: "Glutaminic acid" RELATED [kegg.compound]
synonym: "Glutaminsaeure" RELATED [chebi]
xref: cas:617-65-2 {source="cas"}
xref: gmelin:101971 {source="gmelin"}
xref: kegg.compound:C00302 {source="kegg.compound"}
xref: kegg.drug:D04341 {source="kegg.drug"}
xref: knapsack:C00001358 {source="knapsack"}
xref: knapsack:C00019577 {source="knapsack"}
xref: pubmed:15739367 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:24616376 {source="pubmed"}
xref: pubmed:24984001 {source="pubmed"}
xref: reaxys:1723799 {source="reaxys"}
xref: wikipedia.en:Glutamic_acid {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H9NO4" xsd:string
property_value: chemrof:inchi_key_string "WHUUTDBJXJRKMK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" xsd:string
property_value: chemrof:mass "147.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "147.05316" xsd:decimal
property_value: chemrof:smiles_string "NC(CCC(=O)O)C(=O)O" xsd:string

[Term]
id: CHEBI:18243
name: dopamine
namespace: chebi_ontology
alt_id: CHEBI:11695
alt_id: CHEBI:11930
alt_id: CHEBI:14203
alt_id: CHEBI:1764
alt_id: CHEBI:23886
alt_id: CHEBI:43686
def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." []
subset: 3:STAR
synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [kegg.compound]
synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [chebi]
synonym: "3,4-Dihydroxyphenethylamine" RELATED [kegg.compound]
synonym: "3-Hydroxytyramine" RELATED [chemidplus]
synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [kegg.compound]
synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [chebi]
synonym: "4-(2-Aminoethyl)benzene-1,2-diol" EXACT [KEGG_COMPOUND]
synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [kegg.compound]
synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-(2-aminoethyl)benzene-1,2-diol" RELATED IUPAC:NAME [iupac]
synonym: "4-(2-aminoethyl)catechol" RELATED [chemidplus]
synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [chemidplus]
synonym: "Deoxyepinephrine" RELATED [drugbank]
synonym: "dopamina" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "Dopamine" RELATED [kegg.compound]
synonym: "dopamine" RELATED http://purl.obolibrary.org/obo/chebi/INN [chebi]
synonym: "dopaminum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "Hydroxytyramin" RELATED [drugbank]
xref: cas:51-61-6 {source="cas"}
xref: drugbank:DB00988 {source="drugbank"}
xref: drugcentral:947 {source="drugcentral"}
xref: hmdb:HMDB0000073 {source="hmdb"}
xref: kegg.compound:C03758 {source="kegg.compound"}
xref: kegg.drug:D07870 {source="kegg.drug"}
xref: knapsack:C00001408 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4630 {source="lincs.smallmolecule"}
xref: metacyc.compound:DOPAMINE {source="metacyc.compound"}
xref: pubmed:10629745 {source="pubmed"}
xref: pubmed:11149432 {source="pubmed"}
xref: pubmed:9422813 {source="pubmed"}
xref: reaxys:1072822 {source="reaxys"}
xref: wikipedia.en:Dopamine {source="wikipedia.en"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H11NO2" xsd:string
property_value: chemrof:inchi_key_string "VYFYYTLLBUKUHU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" xsd:string
property_value: chemrof:mass "153.181" xsd:decimal
property_value: chemrof:monoisotopic_mass "153.07898" xsd:decimal
property_value: chemrof:smiles_string "NCCc1ccc(O)c(O)c1" xsd:string

[Term]
id: CHEBI:18257
name: ornithine
namespace: chebi_ontology
alt_id: CHEBI:7784
def: "An α-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5." []
subset: 3:STAR
synonym: "2,5-Diaminopentanoic acid" EXACT [KEGG_COMPOUND]
synonym: "2,5-Diaminopentanoic acid" RELATED [kegg.compound]
synonym: "2,5-diaminopentanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2,5-diaminopentanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "2,5-Diaminovaleric acid" RELATED [kegg.compound]
synonym: "DL-Ornithine" RELATED [chemidplus]
synonym: "Orn" RELATED [iupac]
synonym: "Ornithine" EXACT [KEGG_COMPOUND]
synonym: "Ornithine" RELATED [kegg.compound]
synonym: "ornithine" EXACT IUPAC:NAME [IUPAC]
synonym: "ornithine" RELATED IUPAC:NAME [iupac]
xref: cas:616-07-9 {source="cas"}
xref: gmelin:847696 {source="gmelin"}
xref: kegg.compound:C01602 {source="kegg.compound"}
xref: knapsack:C00001384 {source="knapsack"}
xref: pubmed:15449570 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:1722296 {source="reaxys"}
is_a: CHEBI:83820 ! non-proteinogenic amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H12N2O2" xsd:string
property_value: chemrof:inchi_key_string "AHLPHDHHMVZTML-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" xsd:string
property_value: chemrof:mass "132.163" xsd:decimal
property_value: chemrof:monoisotopic_mass "132.08988" xsd:decimal
property_value: chemrof:smiles_string "NCCCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:18287
name: L-fucose
namespace: chebi_ontology
alt_id: CHEBI:13102
alt_id: CHEBI:21293
def: "Any form of fucose having <small>L</small> configuration." []
subset: 3:STAR
synonym: "(-)-fucose" RELATED [chemidplus]
synonym: "(-)-L-fucose" RELATED [chemidplus]
synonym: "6-deoxy-L-galactose" EXACT IUPAC:NAME [IUPAC]
synonym: "6-deoxy-L-galactose" RELATED IUPAC:NAME [iupac]
synonym: "L-(-)-fucose" RELATED [chemidplus]
synonym: "L-Fuc" RELATED [jcbn]
synonym: "L-fucose" EXACT IUPAC:NAME [IUPAC]
synonym: "L-fucose" RELATED IUPAC:NAME [iupac]
synonym: "L-galactomethylose" RELATED [chemidplus]
xref: cas:2438-80-4 {source="cas"}
xref: pubmed:20877283 {source="pubmed"}
is_a: CHEBI:33984 ! fucose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O5" xsd:string
property_value: chemrof:mass "164.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.06847" xsd:decimal

[Term]
id: CHEBI:18291
name: manganese atom
namespace: chebi_ontology
alt_id: CHEBI:13382
alt_id: CHEBI:25153
alt_id: CHEBI:6681
subset: 3:STAR
synonym: "25Mn" RELATED [iupac]
synonym: "Mangan" RELATED [nist]
synonym: "Manganese" EXACT [KEGG_COMPOUND]
synonym: "Manganese" RELATED [kegg.compound]
synonym: "manganese" EXACT IUPAC:NAME [IUPAC]
synonym: "manganese" RELATED IUPAC:NAME [iupac]
synonym: "manganese" RELATED [chebi]
synonym: "manganeso" RELATED [chebi]
synonym: "manganum" RELATED [chebi]
synonym: "Mn" RELATED [iupac]
synonym: "Mn" RELATED [uniprot_ft]
xref: cas:7439-96-5 {source="cas"}
xref: kegg.compound:C00034 {source="kegg.compound"}
xref: webelements:Mn {source="webelements"}
is_a: CDNO:0000027 ! dietary manganese
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mn" xsd:string
property_value: chemrof:inchi_key_string "PWHULOQIROXLJO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mn" xsd:string
property_value: chemrof:mass "54.938" xsd:decimal
property_value: chemrof:monoisotopic_mass "54.93805" xsd:decimal
property_value: chemrof:smiles_string "[Mn]" xsd:string

[Term]
id: CHEBI:18303
name: phosphatidyl-L-serine
namespace: chebi_ontology
alt_id: CHEBI:14801
alt_id: CHEBI:26041
alt_id: CHEBI:8137
def: "A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine." []
subset: 3:STAR
synonym: "phosphatidyl-L-serines" RELATED [chebi]
synonym: "Phosphatidylserine" RELATED [kegg.compound]
synonym: "PS" RELATED [chebi]
synonym: "Ptd-L-Ser" RELATED [chebi]
xref: drugbank:DB00144 {source="drugbank"}
xref: hmdb:HMDB0014291 {source="hmdb"}
xref: kegg.compound:C02737 {source="kegg.compound"}
xref: metacyc.compound:L-1-PHOSPHATIDYL-SERINE {source="metacyc.compound"}
xref: patent:EP2322184 {source="patent"}
xref: patent:HK1046237 {source="patent"}
xref: patent:US2011098249 {source="patent"}
xref: pubmed:10540156 {source="pubmed"}
xref: pubmed:15533308 {source="pubmed"}
xref: pubmed:19687511 {source="pubmed"}
xref: pubmed:23543734 {source="pubmed"}
xref: pubmed:3106116 {source="pubmed"}
xref: pubmed:3196084 {source="pubmed"}
xref: pubmed:4153523 {source="pubmed"}
xref: pubmed:8204602 {source="pubmed"}
xref: pubmed:8626656 {source="pubmed"}
xref: pubmed:9677350 {source="pubmed"}
xref: wikipedia.en:Phosphatidylserine {source="wikipedia.en"}
is_a: CHEBI:16247 ! phospholipid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H12NO10P" xsd:string
property_value: chemrof:mass "313.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "313.01988" xsd:decimal
property_value: chemrof:smiles_string "[1*]C(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC([2*])=O" xsd:string

[Term]
id: CHEBI:18305
name: hydroquinone O-beta-D-glucopyranoside
namespace: chebi_ontology
alt_id: CHEBI:14417
alt_id: CHEBI:2806
def: "A monosaccharide derivative that is  hydroquinone attached to a β-<small>D</small>-glucopyranosyl residue at position 4 via a glycosidic linkage." []
subset: 3:STAR
synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxyphenyl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Arbutin" RELATED [kegg.compound]
synonym: "arbutin" EXACT []
synonym: "arbutin" RELATED [uniprot_ft]
synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [kegg.compound]
synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [chemidplus]
synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [chemidplus]
synonym: "Ursin" RELATED [kegg.compound]
synonym: "Uvasol" RELATED [kegg.compound]
xref: cas:497-76-7 {source="cas"}
xref: drugcentral:4267 {source="drugcentral"}
xref: hmdb:HMDB0029943 {source="hmdb"}
xref: kegg.compound:C06186 {source="kegg.compound"}
xref: knapsack:C00002638 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5255 {source="lincs.smallmolecule"}
xref: metacyc.compound:HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE {source="metacyc.compound"}
xref: pubmed:15287073 {source="pubmed"}
xref: pubmed:9518563 {source="pubmed"}
xref: reaxys:89673 {source="reaxys"}
xref: wikipedia.en:Arbutin {source="wikipedia.en"}
is_a: CHEBI:15891 ! taurine
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H16O7" xsd:string
property_value: chemrof:inchi_key_string "BJRNKVDFDLYUGJ-RMPHRYRLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" xsd:string
property_value: chemrof:mass "272.253" xsd:decimal
property_value: chemrof:monoisotopic_mass "272.0896" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:18330
name: isovitexin
namespace: chebi_ontology
alt_id: CHEBI:14482
alt_id: CHEBI:22806
alt_id: CHEBI:2771
def: "A <em>C</em>-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-<small>D</small>-glucitol moiety at position 6." []
subset: 3:STAR
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" RELATED IUPAC:NAME [iupac]
synonym: "6-C-Glucosylapigenin" RELATED [kegg.compound]
synonym: "6-Glucosylapigenin" RELATED [chemidplus]
synonym: "Apigenin 6-C-glucoside" RELATED [kegg.compound]
synonym: "Apigenin-6-C-glucoside" RELATED [kegg.compound]
synonym: "beta-D-isovitexin" RELATED [chebi]
synonym: "Isovitexin" RELATED [kegg.compound]
synonym: "Saponaretin" RELATED [kegg.compound]
xref: cas:29702-25-8 {source="cas"}
xref: cas:38953-85-4 {source="cas"}
xref: kegg.compound:C01714 {source="kegg.compound"}
xref: knapsack:C00001059 {source="knapsack"}
xref: lipidmaps:LMPK12110338 {source="lipidmaps"}
xref: metacyc.compound:ISOVITEXIN {source="metacyc.compound"}
xref: pubmed:16142640 {source="pubmed"}
xref: pubmed:22475010 {source="pubmed"}
xref: pubmed:22683902 {source="pubmed"}
xref: pubmed:23057589 {source="pubmed"}
xref: reaxys:66651 {source="reaxys"}
xref: wikipedia.en:Isovitexin {source="wikipedia.en"}
is_a: CHEBI:18388 ! apigenin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O10" xsd:string
property_value: chemrof:inchi_key_string "MYXNWGACZJSMBT-VJXVFPJBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" xsd:string
property_value: chemrof:mass "432.381" xsd:decimal
property_value: chemrof:monoisotopic_mass "432.10565" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12" xsd:string

[Term]
id: CHEBI:18346
name: vanillin
namespace: chebi_ontology
alt_id: CHEBI:15302
alt_id: CHEBI:1842
alt_id: CHEBI:20380
alt_id: CHEBI:48387
def: "A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively." []
subset: 3:STAR
synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [umbbd.compound]
synonym: "4-formyl-2-methoxyphenol" RELATED [chemidplus]
synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [kegg.compound]
synonym: "4-Hydroxy-3-methoxybenzaldehyde" EXACT [KEGG_COMPOUND]
synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT [ChemIDplus]
synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [chemidplus]
synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED IUPAC:NAME [iupac]
synonym: "4-hydroxy-m-anisaldehyde" RELATED [nist]
synonym: "methylprotocatechuic aldehyde" RELATED [chemidplus]
synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [nist]
synonym: "p-vanillin" RELATED [nist]
synonym: "vaniline" RELATED [chebi]
synonym: "Vanillaldehyde" RELATED [kegg.compound]
synonym: "vanillaldehyde" RELATED [chemidplus]
synonym: "vanillic aldehyde" RELATED [chemidplus]
synonym: "Vanillin" RELATED [kegg.compound]
synonym: "vanillin" RELATED [uniprot_ft]
xref: beilstein:472792 {source="beilstein"}
xref: cas:121-33-5 {source="cas"}
xref: foodb.food:FDB000838 {source="foodb.food"}
xref: gmelin:3596 {source="gmelin"}
xref: hmdb:HMDB0012308 {source="hmdb"}
xref: kegg.compound:C00755 {source="kegg.compound"}
xref: kegg.drug:D00091 {source="kegg.drug"}
xref: knapsack:C00002683 {source="knapsack"}
xref: knapsack:C00029531 {source="knapsack"}
xref: metacyc.compound:VANILLIN {source="metacyc.compound"}
xref: pdb-ccd:V55 {source="pdb-ccd"}
xref: pmc:PMC7790484 {source="pmc"}
xref: pmc:PMC8235570 {source="pmc"}
xref: pubmed:18479250 {source="pubmed"}
xref: pubmed:19238838 {source="pubmed"}
xref: pubmed:19812218 {source="pubmed"}
xref: pubmed:21417387 {source="pubmed"}
xref: pubmed:21542597 {source="pubmed"}
xref: pubmed:21846089 {source="pubmed"}
xref: pubmed:22308371 {source="pubmed"}
xref: pubmed:29950589 {source="pubmed"}
xref: pubmed:31661600 {source="pubmed"}
xref: pubmed:33477040 {source="pubmed"}
xref: pubmed:33938405 {source="pubmed"}
xref: pubmed:34013088 {source="pubmed"}
xref: pubmed:34035660 {source="pubmed"}
xref: umbbd.compound:c0193 {source="umbbd.compound"}
xref: wikipedia.en:Vanillin {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O3" xsd:string
property_value: chemrof:inchi_key_string "MWOOGOJBHIARFG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" xsd:string
property_value: chemrof:mass "152.149" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.04734" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)c1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:18353
name: vanillyl alcohol
namespace: chebi_ontology
alt_id: CHEBI:15303
alt_id: CHEBI:1843
alt_id: CHEBI:27279
def: "A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4." []
subset: 3:STAR
synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-(hydroxymethyl)-2-methoxyphenol" RELATED IUPAC:NAME [iupac]
synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [uniprot_ft]
synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [chebi]
synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [chebi]
synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [chebi]
synonym: "Vanillyl alcohol" RELATED [kegg.compound]
xref: cas:498-00-0 {source="cas"}
xref: hmdb:HMDB0032012 {source="hmdb"}
xref: kegg.compound:C06317 {source="kegg.compound"}
xref: pubmed:21705974 {source="pubmed"}
xref: pubmed:23615732 {source="pubmed"}
xref: pubmed:24508370 {source="pubmed"}
xref: pubmed:24725964 {source="pubmed"}
xref: reaxys:1910044 {source="reaxys"}
xref: umbbd.compound:c0588 {source="umbbd.compound"}
xref: wikipedia.en:Vanillyl_alcohol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H10O3" xsd:string
property_value: chemrof:inchi_key_string "ZENOXNGFMSCLLL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" xsd:string
property_value: chemrof:mass "154.165" xsd:decimal
property_value: chemrof:monoisotopic_mass "154.06299" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(CO)ccc1O" xsd:string

[Term]
id: CHEBI:18388
name: apigenin
namespace: chebi_ontology
alt_id: CHEBI:12084
alt_id: CHEBI:22588
alt_id: CHEBI:2768
def: "A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7.  It induces autophagy in leukaemia cells." []
subset: 3:STAR
synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" RELATED [chemidplus]
synonym: "4',5,7-Trihydroxyflavone" RELATED [kegg.compound]
synonym: "5,7,4'-Trihydroxyflavone" RELATED [kegg.compound]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Apigenin" RELATED [kegg.compound]
synonym: "C.I. Natural Yellow 1" RELATED [chemidplus]
synonym: "chamomile" RELATED [chebi]
synonym: "spigenin" RELATED [chebi]
synonym: "versulin" RELATED [chebi]
xref: cas:520-36-5 {source="cas"}
xref: hmdb:HMDB0002124 {source="hmdb"}
xref: kegg.compound:C01477 {source="kegg.compound"}
xref: knapsack:C00003817 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5206 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110005 {source="lipidmaps"}
xref: metacyc.compound:CPD-431 {source="metacyc.compound"}
xref: pdb-ccd:AGI {source="pdb-ccd"}
xref: pubmed:23304222 {source="pubmed"}
xref: pubmed:23344191 {source="pubmed"}
xref: pubmed:23354402 {source="pubmed"}
xref: pubmed:23359392 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: reaxys:262620 {source="reaxys"}
xref: wikipedia.en:Apigenin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "KZNIFHPLKGYRTM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:18394
name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose
namespace: chebi_ontology
alt_id: CHEBI:12197
alt_id: CHEBI:20686
alt_id: CHEBI:7893
def: "A glycosylfructose that is <small>D</small>-fructofuranose attached to a α-<small>D</small>-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane." []
subset: 3:STAR
synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG_COMPOUND]
synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" RELATED [kegg.compound]
synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC:NAME [IUPAC]
synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" RELATED IUPAC:NAME [iupac]
synonym: "6-O-alpha-D-glucopyranosyl-D-fructose" RELATED [uniprot_ft]
synonym: "isomaltulose" EXACT []
synonym: "isomaltulose" RELATED [chebi]
synonym: "Palatinose" RELATED [kegg.compound]
xref: beilstein:1435314 {source="beilstein"}
xref: cas:13718-94-0 {source="cas"}
xref: cas:15132-06-6 {source="cas"}
xref: kegg.compound:C01742 {source="kegg.compound"}
xref: kegg.glycan:G01241 {source="kegg.glycan"}
xref: metacyc.compound:CPD-230 {source="metacyc.compound"}
xref: patent:EP1328647 {source="patent"}
xref: patent:WO0218603 {source="patent"}
xref: pubmed:17548953 {source="pubmed"}
xref: pubmed:21895946 {source="pubmed"}
xref: pubmed:22133441 {source="pubmed"}
xref: pubmed:22264450 {source="pubmed"}
xref: pubmed:24866943 {source="pubmed"}
xref: reaxys:1435314 {source="reaxys"}
is_a: CHEBI:36233 ! disaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "PVXPPJIGRGXGCY-TZLCEDOOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[ha122h-2x_2-5][a2122h-1a_1-5]/1-2/a6-b1" xsd:string

[Term]
id: CHEBI:18404
name: 3-methylcatechol
namespace: chebi_ontology
alt_id: CHEBI:11857
alt_id: CHEBI:20127
alt_id: CHEBI:43829
alt_id: CHEBI:887
def: "A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples." []
subset: 3:STAR
synonym: "2,3-Dihydroxytoluene" RELATED [kegg.compound]
synonym: "2,3-dihydroxytoluene" RELATED [chebi]
synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "3-methylbenzene-1,2-diol" RELATED IUPAC:NAME [iupac]
synonym: "3-METHYLCATECHOL" RELATED [pdb-ccd]
synonym: "3-Methylcatechol" RELATED [kegg.compound]
synonym: "3-methylcatechol" RELATED [uniprot_ft]
xref: cas:488-17-5 {source="cas"}
xref: drugbank:DB03454 {source="drugbank"}
xref: kegg.compound:C02923 {source="kegg.compound"}
xref: metacyc.compound:CPD-111 {source="metacyc.compound"}
xref: pdb-ccd:MBD {source="pdb-ccd"}
xref: pubmed:20582618 {source="pubmed"}
xref: pubmed:22854893 {source="pubmed"}
xref: pubmed:23250222 {source="pubmed"}
xref: reaxys:774602 {source="reaxys"}
xref: umbbd.compound:c0125 {source="umbbd.compound"}
xref: wikipedia.en:3-Methylcatechol {source="wikipedia.en"}
is_a: CHEBI:18135 ! catechol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8O2" xsd:string
property_value: chemrof:inchi_key_string "PGSWEKYNAOWQDF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" xsd:string
property_value: chemrof:mass "124.139" xsd:decimal
property_value: chemrof:monoisotopic_mass "124.05243" xsd:decimal
property_value: chemrof:smiles_string "Cc1cccc(O)c1O" xsd:string

[Term]
id: CHEBI:18414
name: 2',4'-dihydroxyacetophenone
is_a: CHEBI:33570 ! benzenediols

[Term]
id: CHEBI:18420
name: magnesium(2+)
namespace: chebi_ontology
alt_id: CHEBI:13379
alt_id: CHEBI:25112
alt_id: CHEBI:49736
alt_id: CHEBI:6635
subset: 3:STAR
synonym: "magnesium cation" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium cation" RELATED IUPAC:NAME [iupac]
synonym: "MAGNESIUM ION" RELATED [pdb-ccd]
synonym: "magnesium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "magnesium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "magnesium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "magnesium, doubly charged positive ion" RELATED [nist]
synonym: "magnesium, ion (Mg(2+))" RELATED [chemidplus]
synonym: "Mg(2+)" RELATED [uniprot_ft]
synonym: "Mg(2+)" RELATED [iupac]
synonym: "Mg2+" RELATED [kegg.compound]
xref: cas:22537-22-0 {source="cas"}
xref: gmelin:6857 {source="gmelin"}
xref: kegg.compound:C00305 {source="kegg.compound"}
xref: pdb-ccd:MG {source="pdb-ccd"}
xref: pubmed:24259558 {source="pubmed"}
is_a: CDNO:0000017 ! dietary magnesium
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mg" xsd:string
property_value: chemrof:inchi_key_string "JLVVSXFLKOJNIY-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mg/q+2" xsd:string
property_value: chemrof:mass "24.305" xsd:decimal
property_value: chemrof:monoisotopic_mass "23.98394" xsd:decimal
property_value: chemrof:smiles_string "[Mg+2]" xsd:string

[Term]
id: CHEBI:18422
name: sulfur dioxide
namespace: chebi_ontology
alt_id: CHEBI:45789
alt_id: CHEBI:8992
alt_id: CHEBI:9351
subset: 3:STAR
synonym: "[SO2]" RELATED [iupac]
synonym: "dioxidosulfur" EXACT IUPAC:NAME [IUPAC]
synonym: "dioxidosulfur" RELATED IUPAC:NAME [iupac]
synonym: "oxosulfane oxide" RELATED [pdb-ccd]
synonym: "R-764" RELATED [chebi]
synonym: "Schwefel(IV)-oxid" RELATED [chebi]
synonym: "Schwefeldioxid" RELATED [chemidplus]
synonym: "SO2" RELATED [kegg.compound]
synonym: "SO2" RELATED [iupac]
synonym: "SULFUR DIOXIDE" EXACT [PDBeChem]
synonym: "SULFUR DIOXIDE" RELATED [pdb-ccd]
synonym: "Sulfur dioxide" EXACT [KEGG_COMPOUND]
synonym: "Sulfur dioxide" RELATED [kegg.compound]
synonym: "sulfur dioxide" EXACT IUPAC:NAME [IUPAC]
synonym: "sulfur dioxide" RELATED IUPAC:NAME [iupac]
synonym: "sulfurous anhydride" RELATED [nist]
synonym: "sulfurous oxide" RELATED [nist]
synonym: "sulphur dioxide" RELATED [nist]
xref: cas:7446-09-5 {source="cas"}
xref: drugbank:DB16426 {source="drugbank"}
xref: foodb.food:FDB013399 {source="foodb.food"}
xref: gmelin:1443 {source="gmelin"}
xref: hmdb:HMDB0034834 {source="hmdb"}
xref: kegg.compound:C09306 {source="kegg.compound"}
xref: kegg.drug:D05961 {source="kegg.drug"}
xref: pdb-ccd:SO2 {source="pdb-ccd"}
xref: pubmed:19238997 {source="pubmed"}
xref: pubmed:36976798 {source="pubmed"}
xref: pubmed:37049885 {source="pubmed"}
xref: pubmed:37192218 {source="pubmed"}
xref: pubmed:37439466 {source="pubmed"}
xref: pubmed:37844159 {source="pubmed"}
xref: pubmed:38099545 {source="pubmed"}
xref: pubmed:38232945 {source="pubmed"}
xref: pubmed:38305621 {source="pubmed"}
xref: pubmed:38414396 {source="pubmed"}
xref: pubmed:38476666 {source="pubmed"}
xref: pubmed:38642156 {source="pubmed"}
xref: pubmed:38661196 {source="pubmed"}
xref: wikipedia.en:Sulfur_dioxide {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "O2S" xsd:string
property_value: chemrof:inchi_key_string "RAHZWNYVWXNFOC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/O2S/c1-3-2" xsd:string
property_value: chemrof:mass "64.065" xsd:decimal
property_value: chemrof:monoisotopic_mass "63.9619" xsd:decimal
property_value: chemrof:smiles_string "O=S=O" xsd:string

[Term]
id: CHEBI:1879
name: 2-(4-hydroxyphenyl)ethanol
namespace: chebi_ontology
def: "A phenol substituted at position 4 by a 2-hydroxyethyl group." []
subset: 3:STAR
synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-(2-hydroxyethyl)phenol" RELATED IUPAC:NAME [iupac]
synonym: "4-Hydroxybenzeneethanol" RELATED [chemidplus]
synonym: "4-Hydroxyphenylethanol" RELATED [kegg.compound]
synonym: "4-tyrosol" RELATED [uniprot_ft]
synonym: "p-Hydroxyphenethyl alcohol" RELATED [chemidplus]
synonym: "Tyrosol" RELATED [kegg.compound]
synonym: "tyrosol" RELATED [chebi]
xref: cas:501-94-0 {source="cas"}
xref: chemspider:9964 {source="chemspider"}
xref: foodb.food:FDB012695 {source="foodb.food"}
xref: hmdb:HMDB0004284 {source="hmdb"}
xref: kegg.compound:C06044 {source="kegg.compound"}
xref: knapsack:C00029515 {source="knapsack"}
xref: pdb-ccd:YRL {source="pdb-ccd"}
xref: pubmed:21162532 {source="pubmed"}
xref: pubmed:21381678 {source="pubmed"}
xref: pubmed:22824366 {source="pubmed"}
xref: pubmed:25074014 {source="pubmed"}
xref: reaxys:1859884 {source="reaxys"}
xref: wikipedia.en:Tyrosol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H10O2" xsd:string
property_value: chemrof:inchi_key_string "YCCILVSKPBXVIP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" xsd:string
property_value: chemrof:mass "138.166" xsd:decimal
property_value: chemrof:monoisotopic_mass "138.06808" xsd:decimal
property_value: chemrof:smiles_string "OCCc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:1883
name: 4-hydroxystyrene
namespace: chebi_ontology
def: "A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4." []
subset: 3:STAR
synonym: "4-ethenylphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-ethenylphenol" RELATED IUPAC:NAME [iupac]
synonym: "4-Hydroxystyrene" RELATED [kegg.compound]
synonym: "4-Vinylphenol" RELATED [kegg.compound]
synonym: "4-vinylphenol" RELATED [uniprot_ft]
synonym: "p-Hydroxystyrene" RELATED [chemidplus]
synonym: "p-Vinylphenol" RELATED [chemidplus]
xref: cas:2628-17-3 {source="cas"}
xref: hmdb:HMDB0004072 {source="hmdb"}
xref: kegg.compound:C05627 {source="kegg.compound"}
xref: metacyc.compound:CPD-1075 {source="metacyc.compound"}
xref: pubmed:11497334 {source="pubmed"}
xref: pubmed:12791301 {source="pubmed"}
xref: pubmed:23081771 {source="pubmed"}
xref: reaxys:506844 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O" xsd:string
property_value: chemrof:inchi_key_string "FUGYGGDSWSUORM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" xsd:string
property_value: chemrof:mass "120.151" xsd:decimal
property_value: chemrof:monoisotopic_mass "120.05751" xsd:decimal
property_value: chemrof:smiles_string "C=Cc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:189560
name: xanthan
namespace: chebi_ontology
def: "Xanthan gum is a polysaccharide produced by the bacteria Xanthomonas campestris. It is composed of pentasaccharide repeat units, comprising two glucose units, two mannose units, and one glucuronic acid unit. Its main chain consists of β-<small>D</small>-glucose units linked at the 1 and 4 positions. Trisaccharide side chains contain a <small>D</small>-glucuronic acid unit between two <small>D</small>-mannose units linked at the <em>O</em>-3 position of every other glucose residue in the main chain. Approximately one-half of the terminal <small>D</small>-mannose contains a pyruvic acid residue linked via keto group to the 4 and 6 positions, with an unknown distribution. <small>D</small>-Mannose unit linked to the main chain contains an acetyl group at position <em>O</em>-6." []
subset: 2:STAR
synonym: "xanthan" RELATED [uniprot_ft]
xref: pubmed:14538095 {source="pubmed"}
is_a: CDNO:0000031 ! gum

[Term]
id: CHEBI:190294
name: calcium silicate
namespace: chebi_ontology
def: "An inorganic calcium salt having silicate as the counterion." []
subset: 3:STAR
synonym: "belite" RELATED [chebi]
synonym: "calcium hydrosilicate" RELATED [chemidplus]
synonym: "calcium monosilicate" RELATED [chemidplus]
synonym: "calcium orthosilicate" RELATED [chebi]
synonym: "Calflo E" RELATED BRAND:NAME [chemidplus]
synonym: "Calsil" RELATED BRAND:NAME [chemidplus]
synonym: "CS lafarge" RELATED BRAND:NAME [chemidplus]
synonym: "dicalcium orthosilicate" EXACT IUPAC:NAME [IUPAC]
synonym: "dicalcium orthosilicate" RELATED IUPAC:NAME [iupac]
synonym: "dicalcium silicate" RELATED [chebi]
synonym: "dicalcium tetraoxidosilane" RELATED [chebi]
synonym: "E-552" RELATED [chebi]
synonym: "E552" RELATED [chebi]
synonym: "Florite R" RELATED BRAND:NAME [chemidplus]
synonym: "larnite" RELATED [chebi]
synonym: "Marimet 45" RELATED BRAND:NAME [chemidplus]
synonym: "Micro-Cel" RELATED BRAND:NAME [chemidplus]
synonym: "Promaxon P60" RELATED BRAND:NAME [chemidplus]
synonym: "silicic acid calcium salt" RELATED [chebi]
synonym: "silicic acid, calcium salt" RELATED [chemidplus]
synonym: "Silmos T" RELATED BRAND:NAME [chemidplus]
synonym: "Solex" RELATED BRAND:NAME [chemidplus]
synonym: "Toyofine A" RELATED BRAND:NAME [chemidplus]
xref: cas:1344-95-2 {source="cas"}
xref: drugbank:DB13829 {source="drugbank"}
xref: kegg.drug:D03309 {source="kegg.drug"}
xref: pubmed:21527494 {source="pubmed"}
xref: pubmed:21714086 {source="pubmed"}
xref: pubmed:22900792 {source="pubmed"}
xref: pubmed:24292166 {source="pubmed"}
xref: pubmed:29372528 {source="pubmed"}
xref: pubmed:31146033 {source="pubmed"}
xref: pubmed:32867795 {source="pubmed"}
xref: pubmed:35407959 {source="pubmed"}
xref: pubmed:35480858 {source="pubmed"}
xref: pubmed:35633889 {source="pubmed"}
xref: pubmed:6271550 {source="pubmed"}
xref: wikipedia.en:Calcium_silicate {source="wikipedia.en"}
is_a: CHEBI:190295 ! inorganic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2Ca.O4Si" xsd:string
property_value: chemrof:inchi_key_string "JHLNERQLKQQLRZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4" xsd:string
property_value: chemrof:mass "172.238" xsd:decimal
property_value: chemrof:monoisotopic_mass "171.88177" xsd:decimal
property_value: chemrof:smiles_string "[Ca+2].[Ca+2].[O-][Si]([O-])([O-])[O-]" xsd:string

[Term]
id: CHEBI:190295
name: inorganic calcium salt
namespace: chebi_ontology
def: "A calcium salt that lacks C-H bonds" []
subset: 2:STAR
xref: pubmed:28457049 {source="pubmed"}
is_a: CDNO:0000015 ! dietary calcium

[Term]
id: CHEBI:190296
name: calcium stearate
namespace: chebi_ontology
def: "An organic calcium salt of stearic acid. It is a component of some lubricants and surfactants." []
subset: 3:STAR
synonym: "calcium bis(stearate)" RELATED [chemidplus]
synonym: "calcium di(octadecanoate)" RELATED [chebi]
synonym: "calcium dioctadecanoate" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium dioctadecanoate" RELATED IUPAC:NAME [iupac]
synonym: "calcium distearate" RELATED [chemidplus]
synonym: "calcium octadecanoate" RELATED [chemidplus]
synonym: "octadecanoic acid calcium salt" RELATED [chebi]
synonym: "octadecanoic acid calcium salt (2:1)" RELATED [chebi]
synonym: "octadecanoic acid, calcium salt" RELATED [chemidplus]
synonym: "octadecanoic acid, calcium salt (2:1)" RELATED [chemidplus]
synonym: "stearic acid calcium salt" RELATED [chemidplus]
synonym: "stearic acid, calcium salt" RELATED [chemidplus]
xref: cas:1592-23-0 {source="cas"}
xref: chemspider:14587 {source="chemspider"}
xref: foodb.food:FDB011517 {source="foodb.food"}
xref: kegg.drug:D03310 {source="kegg.drug"}
xref: patent:CN101602661 {source="patent"}
xref: pubmed:17016002 {source="pubmed"}
xref: pubmed:18469468 {source="pubmed"}
xref: pubmed:22552931 {source="pubmed"}
xref: pubmed:22822530 {source="pubmed"}
xref: pubmed:23983150 {source="pubmed"}
xref: pubmed:24400735 {source="pubmed"}
xref: pubmed:25526671 {source="pubmed"}
xref: pubmed:28030952 {source="pubmed"}
xref: pubmed:30960515 {source="pubmed"}
xref: pubmed:31785939 {source="pubmed"}
xref: pubmed:32204406 {source="pubmed"}
xref: pubmed:33105714 {source="pubmed"}
xref: pubmed:33950770 {source="pubmed"}
xref: pubmed:34517031 {source="pubmed"}
xref: wikipedia.en:Calcium_stearate {source="wikipedia.en"}
is_a: CHEBI:51031 ! organic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2C18H35O2.Ca" xsd:string
property_value: chemrof:inchi_key_string "CJZGTCYPCWQAJB-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" xsd:string
property_value: chemrof:mass "607.03" xsd:decimal
property_value: chemrof:monoisotopic_mass "606.49" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]" xsd:string

[Term]
id: CHEBI:190297
name: inorganic magnesium salt
namespace: chebi_ontology
def: "A magnesium salt that lacks C-H bonds" []
subset: 2:STAR
xref: pubmed:16548135 {source="pubmed"}
is_a: CDNO:0000017 ! dietary magnesium

[Term]
id: CHEBI:190299
name: organic magnesium salt
namespace: chebi_ontology
subset: 2:STAR
is_a: CDNO:0000017 ! dietary magnesium

[Term]
id: CHEBI:190300
name: inorganic phosphate salt
namespace: chebi_ontology
def: "A phosphate salt that lacks C-H bonds" []
subset: 2:STAR
xref: pubmed:11434984 {source="pubmed"}
is_a: CDNO:0000018 ! dietary phosphorus

[Term]
id: CHEBI:190301
name: tripotassium phosphate
namespace: chebi_ontology
def: "An inorganic potassium salt that is the tripotassium salt of phosphoric acid." []
subset: 3:STAR
synonym: "phosphoric acid potassium salt (1:3)" RELATED [chebi]
synonym: "phosphoric acid tripotassium salt" RELATED [chebi]
synonym: "phosphoric acid, potassium salt (1:3)" RELATED [chemidplus]
synonym: "phosphoric acid, tripotassium salt" RELATED [chemidplus]
synonym: "potassium orthophosphate" RELATED [chemidplus]
synonym: "potassium phosphate" RELATED [chemidplus]
synonym: "potassium phosphate (K3PO4)" RELATED [chemidplus]
synonym: "potassium phosphate tribasic" RELATED [chebi]
synonym: "potassium phosphate, tribasic" RELATED [chemidplus]
synonym: "potassium tribasic phosphate" RELATED [chebi]
synonym: "tribasic potassium phosphate" RELATED [chebi]
synonym: "tripotassium orthophosphate" RELATED [chemidplus]
synonym: "tripotassium phosphate" EXACT IUPAC:NAME [IUPAC]
synonym: "tripotassium phosphate" RELATED IUPAC:NAME [iupac]
xref: agr:IND23330970 {source="agr"}
xref: cas:7778-53-2 {source="cas"}
xref: chemspider:56408 {source="chemspider"}
xref: foodb.food:FDB013366 {source="foodb.food"}
xref: pubmed:16013388 {source="pubmed"}
xref: pubmed:31735422 {source="pubmed"}
xref: pubmed:34742816 {source="pubmed"}
xref: pubmed:35269614 {source="pubmed"}
xref: wikipedia.en:Tripotassium_phosphate {source="wikipedia.en"}
is_a: CHEBI:190300 ! inorganic phosphate salt
is_a: CHEBI:190303 ! inorganic potassium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "3K.O4P" xsd:string
property_value: chemrof:inchi_key_string "LWIHDJKSTIGBAC-UHFFFAOYSA-K" xsd:string
property_value: chemrof:inchi_string "InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3" xsd:string
property_value: chemrof:mass "212.264" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.84454" xsd:decimal
property_value: chemrof:smiles_string "O=P([O-])([O-])[O-].[K+].[K+].[K+]" xsd:string

[Term]
id: CHEBI:190302
name: organic phosphate salt
namespace: chebi_ontology
def: "A phosphate salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000018 ! dietary phosphorus

[Term]
id: CHEBI:190303
name: inorganic potassium salt
namespace: chebi_ontology
def: "A potassium salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000019 ! dietary potassium

[Term]
id: CHEBI:1904
name: 4-methylumbelliferone beta-D-glucuronide
namespace: chebi_ontology
def: "A β-<small>D</small>-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is  anti-tumourigenic for various malignant tumours." []
subset: 3:STAR
synonym: "4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "4-Methylumbelliferone glucuronide" RELATED [kegg.compound]
synonym: "4-Methylumbelliferyl beta-glucuronide" RELATED [chemidplus]
synonym: "4-Methylumbelliferyl glucuronide" RELATED [chemidplus]
synonym: "4-Methylumbelliferyl glucuronide" RELATED [kegg.compound]
synonym: "4-MUG" RELATED [chebi]
xref: cas:6160-80-1 {source="cas"}
xref: kegg.compound:C11584 {source="kegg.compound"}
xref: pubmed:21401602 {source="pubmed"}
xref: pubmed:21512263 {source="pubmed"}
xref: pubmed:27218304 {source="pubmed"}
xref: pubmed:27833847 {source="pubmed"}
xref: pubmed:28054956 {source="pubmed"}
xref: pubmed:28116598 {source="pubmed"}
xref: pubmed:28479734 {source="pubmed"}
xref: pubmed:29846918 {source="pubmed"}
xref: pubmed:30914479 {source="pubmed"}
xref: reaxys:53625 {source="reaxys"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O9" xsd:string
property_value: chemrof:inchi_key_string "ARQXEQLMMNGFDU-JHZZJYKESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1" xsd:string
property_value: chemrof:mass "352.295" xsd:decimal
property_value: chemrof:monoisotopic_mass "352.07943" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12" xsd:string

[Term]
id: CHEBI:190412
name: inorganic chromium salt
namespace: chebi_ontology
def: "A chromium salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000022 ! dietary chromium

[Term]
id: CHEBI:190413
name: organic chromium salt
namespace: chebi_ontology
def: "A chromium salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000022 ! dietary chromium

[Term]
id: CHEBI:190414
name: inorganic copper salt
namespace: chebi_ontology
def: "A copper salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000023 ! dietary copper

[Term]
id: CHEBI:190415
name: organic copper salt
namespace: chebi_ontology
def: "A copper salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000023 ! dietary copper

[Term]
id: CHEBI:190416
name: inorganic fluoride salt
namespace: chebi_ontology
def: "A fluoride salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000024 ! dietary fluorine

[Term]
id: CHEBI:190417
name: organic fluoride salt
namespace: chebi_ontology
def: "A fluoride salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000024 ! dietary fluorine

[Term]
id: CHEBI:190418
name: inorganic iodine salt
namespace: chebi_ontology
def: "An iodine salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000025 ! dietary iodine

[Term]
id: CHEBI:190419
name: organic iodine salt
namespace: chebi_ontology
def: "An iodine salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000025 ! dietary iodine

[Term]
id: CHEBI:190420
name: inorganic iron salt
namespace: chebi_ontology
def: "A iron salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000026 ! dietary iron

[Term]
id: CHEBI:190421
name: organic iron salt
namespace: chebi_ontology
def: "An iron salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000026 ! dietary iron

[Term]
id: CHEBI:190422
name: inorganic manganese salt
namespace: chebi_ontology
def: "A manganese salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000027 ! dietary manganese

[Term]
id: CHEBI:190423
name: organic manganese salt
namespace: chebi_ontology
def: "A manganese salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000027 ! dietary manganese

[Term]
id: CHEBI:190424
name: inorganic molybdenum salt
namespace: chebi_ontology
def: "A molybdenum salt that lacks C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000028 ! dietary molybdenum

[Term]
id: CHEBI:190425
name: organic molybdenum salt
namespace: chebi_ontology
def: "A molybdenum salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000028 ! dietary molybdenum

[Term]
id: CHEBI:190426
name: selenium(4+)
namespace: chebi_ontology
subset: 2:STAR
xref: pdb-ccd:https\://pubchem.ncbi.nlm.nih.gov/compound/Selenium_-ion_4 {source="pdb-ccd"}
is_a: CDNO:0000029 ! dietary selenium
property_value: chemrof:charge "4" xsd:integer
property_value: chemrof:generalized_empirical_formula "Se" xsd:string
property_value: chemrof:inchi_key_string "VKDXOLSWFYDUNP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Se/q+4" xsd:string
property_value: chemrof:mass "78.96" xsd:decimal
property_value: chemrof:monoisotopic_mass "79.91433" xsd:decimal
property_value: chemrof:smiles_string "[Se+4]" xsd:string

[Term]
id: CHEBI:190427
name: selenium(6+)
namespace: chebi_ontology
subset: 2:STAR
is_a: CDNO:0000029 ! dietary selenium
property_value: chemrof:charge "6" xsd:integer
property_value: chemrof:generalized_empirical_formula "Se" xsd:string
property_value: chemrof:inchi_key_string "YSJKLKXJUYYVPH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Se/q+6" xsd:string
property_value: chemrof:mass "78.96" xsd:decimal
property_value: chemrof:monoisotopic_mass "79.91323" xsd:decimal
property_value: chemrof:smiles_string "[Se+6]" xsd:string

[Term]
id: CHEBI:190428
name: inorganic selenium salt
namespace: chebi_ontology
def: "A selenium salt that lacks C-H bonds" []
subset: 2:STAR
xref: pubmed:10408880 {source="pubmed"}
is_a: CDNO:0000029 ! dietary selenium

[Term]
id: CHEBI:190429
name: organic selenium salt
namespace: chebi_ontology
def: "A selenium salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000029 ! dietary selenium

[Term]
id: CHEBI:190430
name: inorganic zinc salt
namespace: chebi_ontology
def: "A zinc salt that lacks C-H bonds" []
subset: 2:STAR
xref: pubmed:33396513 {source="pubmed"}
is_a: CDNO:0000030 ! dietary zinc

[Term]
id: CHEBI:190431
name: organic zinc salt
namespace: chebi_ontology
def: "A zinc salt with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000030 ! dietary zinc

[Term]
id: CHEBI:190496
name: titanium(3+)
namespace: chebi_ontology
subset: 2:STAR
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ti" xsd:string
property_value: chemrof:inchi_key_string "CMWCOKOTCLFJOP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ti/q+3" xsd:string
property_value: chemrof:mass "47.867" xsd:decimal
property_value: chemrof:monoisotopic_mass "47.9463" xsd:decimal
property_value: chemrof:smiles_string "[Ti+3]" xsd:string

[Term]
id: CHEBI:1905
name: 4-methylumbelliferone sulfate
namespace: chebi_ontology
def: "A member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone." []
subset: 3:STAR
synonym: "(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate" RELATED [pdb-ccd]
synonym: "(4-methyl-2-oxochromen-7-yl) hydrogen sulfate" RELATED [chebi]
synonym: "4-methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate" RELATED [iupac]
synonym: "4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate" RELATED IUPAC:NAME [iupac]
synonym: "4-methyl-7-(sulfooxy)-2H-1-benzopyran-2-one" RELATED [chemidplus]
synonym: "4-methylumbelliferone sulfate" RELATED [kegg.compound]
synonym: "4-methylumbelliferyl sulfate" RELATED [kegg.compound]
synonym: "7-sulfooxy-4-methylcoumarin" RELATED [chebi]
synonym: "hymecromone 7-sulfate" RELATED [chebi]
xref: cas:25892-63-1 {source="cas"}
xref: kegg.compound:C11585 {source="kegg.compound"}
xref: pdb-ccd:MUX {source="pdb-ccd"}
xref: pdb:4P06 {source="pdb"}
xref: pubmed:24601529 {source="pubmed"}
xref: pubmed:35294 {source="pubmed"}
xref: pubmed:3619646 {source="pubmed"}
xref: pubmed:3713703 {source="pubmed"}
xref: pubmed:8355186 {source="pubmed"}
xref: pubmed:9425929 {source="pubmed"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H8O6S" xsd:string
property_value: chemrof:inchi_key_string "FUYLLJCBCKRIAL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)" xsd:string
property_value: chemrof:mass "256.235" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.00416" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12" xsd:string

[Term]
id: CHEBI:190513
name: calcium citrate
namespace: chebi_ontology
alt_id: CHEBI:3313
def: "An organic calcium salt composed of calcium cations and citrate anions in a 3:2 ratio." []
subset: 3:STAR
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid calcium salt (2:3)" RELATED [chemidplus]
synonym: "Acicontral" RELATED BRAND:NAME [chemidplus]
synonym: "Calcitrate" RELATED BRAND:NAME [chemidplus]
synonym: "calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)" RELATED [chemidplus]
synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)" RELATED IUPAC:NAME [iupac]
synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2)" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2)" RELATED IUPAC:NAME [iupac]
synonym: "calcium citrate tribasic" RELATED [chebi]
synonym: "calcium citrate, tribasic" RELATED [chemidplus]
synonym: "citric acid calcium salt (2:3)" RELATED [chemidplus]
synonym: "tribasic calcium citrate" RELATED [chemidplus]
synonym: "tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)" RELATED [hmdb]
synonym: "tricalcium bis(citric acid)" RELATED [hmdb]
synonym: "tricalcium citrate" RELATED [chemidplus]
synonym: "tricalcium dicitrate" RELATED [chemidplus]
xref: cas:813-94-5 {source="cas"}
xref: chemspider:12584 {source="chemspider"}
xref: drugbank:DB11093 {source="drugbank"}
xref: foodb.food:FDB013368 {source="foodb.food"}
xref: hmdb:HMDB0303432 {source="hmdb"}
xref: pubmed:27558620 {source="pubmed"}
xref: pubmed:27710434 {source="pubmed"}
xref: pubmed:29389571 {source="pubmed"}
xref: pubmed:29580478 {source="pubmed"}
xref: pubmed:30107042 {source="pubmed"}
xref: pubmed:30388775 {source="pubmed"}
xref: pubmed:31643038 {source="pubmed"}
xref: pubmed:32050854 {source="pubmed"}
xref: pubmed:32622256 {source="pubmed"}
xref: pubmed:34343801 {source="pubmed"}
xref: pubmed:34746580 {source="pubmed"}
xref: pubmed:35036734 {source="pubmed"}
xref: wikipedia.en:Calcium_citrate {source="wikipedia.en"}
is_a: CHEBI:51031 ! organic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2C6H5O7.3Ca" xsd:string
property_value: chemrof:inchi_key_string "FNAQSUUGMSOBHW-UHFFFAOYSA-H" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6" xsd:string
property_value: chemrof:mass "498.432" xsd:decimal
property_value: chemrof:monoisotopic_mass "497.89483" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]" xsd:string

[Term]
id: CHEBI:190515
name: organic calcium compound
namespace: chebi_ontology
def: "A calcium compound with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000015 ! dietary calcium

[Term]
id: CHEBI:190516
name: organic phosphate compound
namespace: chebi_ontology
def: "A phosphate compound with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000018 ! dietary phosphorus

[Term]
id: CHEBI:190517
name: organic iron compound
namespace: chebi_ontology
def: "An iron compound with C-H bonds" []
subset: 2:STAR
is_a: CDNO:0000026 ! dietary iron

[Term]
id: CHEBI:190519
name: beta-lactoglobulin
namespace: chebi_ontology
def: "A globular protein that is present in the milk of many mammalian species including ruminants, such as cows and sheep, and some non-ruminants, such as pigs and horses" []
comment: Further classification will be integrated for this class
subset: 2:STAR
synonym: "Beta-LG" RELATED [submitter]
xref: pubmed:15259212 {source="pubmed"}
is_a: CHEBI:36080 ! protein

[Term]
id: CHEBI:190521
name: napin
namespace: chebi_ontology
def: "A group of small molecular weight albumins (15-17 kDa) that are one of the two major kinds of storage proteins synthesized in the seeds of mustard and rapeseed during its maturation. Its heterodimer structure is composed of two polypeptide chains that are held together by disulfide bonds. The proteins are soluble in a wide pH range and show high heat stability." []
comment: Further classification will be integrated for this class
subset: 3:STAR
synonym: "napins" RELATED [chebi]
xref: agr:IND44654715 {source="agr"}
xref: pubmed:27020281 {source="pubmed"}
xref: pubmed:33011413 {source="pubmed"}
xref: pubmed:3771543 {source="pubmed"}
xref: pubmed:7508056 {source="pubmed"}
xref: wikipedia.en:Napin {source="wikipedia.en"}
is_a: CDNO:0000009 ! seed storage protein

[Term]
id: CHEBI:190522
name: gliadin
namespace: chebi_ontology
def: "A prolamin present in wheat and several other cereals within the grass genus <em>Triticum</em>. It is made up of single-chain polypeptides with an average molecular weight of 25-100 kDa linked by intramolecular disulfide bonds and classified based on its primary amino acid sequence into the α/β-, γ- and ω-type." []
comment: Further classification will be integrated for this class
subset: 3:STAR
synonym: "gliadins" RELATED [chemidplus]
synonym: "glutins (gliadins)" RELATED [chebi]
synonym: "Omni-Smooth" RELATED BRAND:NAME [chebi]
xref: agr:IND607710400 {source="agr"}
xref: cas:9007-90-3 {source="cas"}
xref: foodb.food:FDB012968 {source="foodb.food"}
xref: hmdb:HMDB0252744 {source="hmdb"}
xref: pubmed:17008153 {source="pubmed"}
xref: pubmed:34224906 {source="pubmed"}
xref: pubmed:34500820 {source="pubmed"}
xref: pubmed:34537618 {source="pubmed"}
xref: pubmed:34715206 {source="pubmed"}
xref: pubmed:35047092 {source="pubmed"}
xref: pubmed:35113104 {source="pubmed"}
xref: wikipedia.en:Gliadin {source="wikipedia.en"}
is_a: CHEBI:36080 ! protein

[Term]
id: CHEBI:192499
name: anthoxanthin
name: anthoxanthin 
namespace: chebi_ontology
def: "are a type of flavonoid pigments in plants. Anthoxanthins are water-soluble pigments which range in color from white or colorless to a creamy to yellow, often on petals of flowers." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Anthoxanthin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:mass "0.0" xsd:decimal
property_value: chemrof:monoisotopic_mass "0.0" xsd:decimal

[Term]
id: CHEBI:192500
name: flavanonol
namespace: chebi_ontology
def: "a class of flavonoids that use the 3-hydroxy-2,3-dihydro-2-phenylchromen-4-one (IUPAC name) backbone." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Flavanonol {source="wikipedia.en"}
is_a: CHEBI:38672 ! flavans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:mass "0.0" xsd:decimal
property_value: chemrof:monoisotopic_mass "0.0" xsd:decimal

[Term]
id: CHEBI:192501
name: sanguiin H6
name: sanguiin H6 
namespace: chebi_ontology
def: "Dimer of casuarictin linked by a bond between the gallic acid residue and one of the hexahydroxydiphenic acid units. It has sanguisorbic acid ester groups as linking units between glucopyranose moieties." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Sanguiin_H-6 {source="wikipedia.en"}
is_a: CHEBI:23909 ! ellagitannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C82H54O52" xsd:string
property_value: chemrof:inchi_key_string "FFZOOOCGCNFHAQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2" xsd:string
property_value: chemrof:mass "1871.282" xsd:decimal
property_value: chemrof:monoisotopic_mass "1870.15811" xsd:decimal
property_value: chemrof:smiles_string "[H]Oc1c([H])c(C(=O)OC2([H])OC3([H])C([H])([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4-c4c(O[H])c(O[H])c(O[H])c(Oc5c([H])c(C(=O)OC6([H])OC7([H])C([H])([H])OC(=O)c8c([H])c(O[H])c(O[H])c(O[H])c8-c8c(O[H])c(O[H])c(O[H])c([H])c8C(=O)OC7([H])C7([H])OC(=O)c8c([H])c(O[H])c(O[H])c(O[H])c8-c8c(O[H])c(O[H])c(O[H])c([H])c8C(=O)OC67[H])c([H])c(O[H])c5O[H])c4C(=O)OC3([H])C3([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4-c4c(O[H])c(O[H])c(O[H])c([H])c4C(=O)OC23[H])c([H])c(O[H])c1O[H]" xsd:string

[Term]
id: CHEBI:192502
name: lambertianin C
name: lambertianin C 
namespace: chebi_ontology
def: "Is trimer of casuarictin linked by sanguisorbic acid ester groups between glucopyranose moieties. It contributes to the antioxidant capacity of raspberries." []
subset: 2:STAR
xref: wikipedia.en:https\://en.wikipedia.org/wiki/Lambertianin_C {source="wikipedia.en"}
is_a: CHEBI:23909 ! ellagitannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C82H54O52" xsd:string
property_value: chemrof:inchi_key_string "FFZOOOCGCNFHAQ-UTIVGCTBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1" xsd:string
property_value: chemrof:mass "1871.282" xsd:decimal
property_value: chemrof:monoisotopic_mass "1870.15811" xsd:decimal
property_value: chemrof:smiles_string "[H]Oc1c([H])c(C(=O)O[C@]2([H])O[C@]3([H])C([H])([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4-c4c(O[H])c(O[H])c(O[H])c(Oc5c([H])c(C(=O)O[C@]6([H])O[C@]7([H])C([H])([H])OC(=O)c8c([H])c(O[H])c(O[H])c(O[H])c8-c8c(O[H])c(O[H])c(O[H])c([H])c8C(=O)O[C@@]7([H])[C@]7([H])OC(=O)c8c([H])c(O[H])c(O[H])c(O[H])c8-c8c(O[H])c(O[H])c(O[H])c([H])c8C(=O)O[C@@]67[H])c([H])c(O[H])c5O[H])c4C(=O)O[C@@]3([H])[C@]3([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4-c4c(O[H])c(O[H])c(O[H])c([H])c4C(=O)O[C@@]23[H])c([H])c(O[H])c1O[H]" xsd:string

[Term]
id: CHEBI:192503
name: arecatannin a2
name: arecatannin a2 
namespace: chebi_ontology
def: "a class of condensed tannins in the sub-class procyanidins contained in the seeds of Areca catechu also called betel nut. The arecatannin-type natural products from Ceylonese cassia bark and Areca seed are examples polyphenols by both current definitions, and fit the distinct definition of a polymeric phenol as well." []
subset: 2:STAR
xref: pdb-ccd:https\://pubchem.ncbi.nlm.nih.gov/substance/163311886 {source="pdb-ccd"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C60H50O24" xsd:string
property_value: chemrof:inchi_key_string "QFLMUASKTWGRQE-MPCJJEQZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1" xsd:string
property_value: chemrof:mass "1155.036" xsd:decimal
property_value: chemrof:monoisotopic_mass "1154.2692" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:20106
name: vanillylmandelic acid
namespace: chebi_ontology
def: "An aromatic ether that is the 3-<em>O</em>-methyl ether of 3,4-dihydroxymandelic acid." []
subset: 3:STAR
synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-methoxy-4-hydroxymandelic acid" RELATED [chebi]
synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" RELATED [iupac]
synonym: "Vanillylmandelic acid" RELATED [kegg.compound]
synonym: "Vanilmandelic acid" RELATED [chemidplus]
xref: cas:55-10-7 {source="cas"}
xref: hmdb:HMDB0000291 {source="hmdb"}
xref: kegg.compound:C05584 {source="kegg.compound"}
xref: metacyc.compound:VANILLYL_MANDELATE {source="metacyc.compound"}
xref: pubmed:13756637 {source="pubmed"}
xref: pubmed:23112240 {source="pubmed"}
xref: pubmed:23399766 {source="pubmed"}
xref: pubmed:23830883 {source="pubmed"}
xref: pubmed:24327171 {source="pubmed"}
xref: reaxys:2213227 {source="reaxys"}
xref: wikipedia.en:Vanillylmandelic_acid {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O5" xsd:string
property_value: chemrof:inchi_key_string "CGQCWMIAEPEHNQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)" xsd:string
property_value: chemrof:mass "198.174" xsd:decimal
property_value: chemrof:monoisotopic_mass "198.05282" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C(O)C(=O)O)ccc1O" xsd:string

[Term]
id: CHEBI:2120
name: cardol
namespace: chebi_ontology
def: "Resorcinol substituted at position 5 by a pentadecyl chain." []
subset: 3:STAR
synonym: "5-n-pentadecylresorcinol" RELATED [chebi]
synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "5-pentadecylbenzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "5-Pentadecylresorcinol" RELATED [kegg.compound]
synonym: "adipostatin A" RELATED [chebi]
synonym: "Cardol" RELATED [kegg.compound]
synonym: "PDR" RELATED [chebi]
xref: beilstein:1982742 {source="beilstein"}
xref: cas:3158-56-3 {source="cas"}
xref: kegg.compound:C10809 {source="kegg.compound"}
xref: knapsack:C00002662 {source="knapsack"}
xref: pubmed:1500355 {source="pubmed"}
xref: pubmed:16506814 {source="pubmed"}
xref: pubmed:21462031 {source="pubmed"}
xref: pubmed:2939241 {source="pubmed"}
xref: pubmed:3742608 {source="pubmed"}
xref: wikipedia.en:Adipostatin_A {source="wikipedia.en"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H36O2" xsd:string
property_value: chemrof:inchi_key_string "KVVSCMOUFCNCGX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" xsd:string
property_value: chemrof:mass "320.517" xsd:decimal
property_value: chemrof:monoisotopic_mass "320.27153" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" xsd:string

[Term]
id: CHEBI:2197
name: 6-hydroxyluteolin
namespace: chebi_ontology
def: "A pentahydroxyflavone that is luteolin with an additional hydroxy group at position 6." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3',4',5,6,7-Pentahydroxyflavone" RELATED [chemidplus]
synonym: "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-" RELATED [chemidplus]
synonym: "5,6,7,3',4'-Pentahydroxyflavone" RELATED [kegg.compound]
synonym: "6-Hydroxyluteolin" RELATED [kegg.compound]
xref: cas:18003-33-3 {source="cas"}
xref: kegg.compound:C10072 {source="kegg.compound"}
xref: knapsack:C00003884 {source="knapsack"}
xref: lipidmaps:LMPK12111229 {source="lipidmaps"}
xref: pubmed:10048707 {source="pubmed"}
xref: pubmed:12693635 {source="pubmed"}
xref: pubmed:19666078 {source="pubmed"}
xref: pubmed:21236437 {source="pubmed"}
xref: reaxys:308129 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O7" xsd:string
property_value: chemrof:inchi_key_string "VYAKIUWQLHRZGK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H" xsd:string
property_value: chemrof:mass "302.238" xsd:decimal
property_value: chemrof:monoisotopic_mass "302.04265" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12" xsd:string

[Term]
id: CHEBI:22315
name: alkaloid
namespace: chebi_ontology
def: "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is  exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids." []
subset: 3:STAR
synonym: "alcaloide" RELATED [chebi]
synonym: "alcaloides" RELATED [chebi]
synonym: "Alkaloid" RELATED [chebi]
synonym: "Alkaloide" RELATED [chebi]
synonym: "alkaloids" EXACT IUPAC:NAME [IUPAC]
synonym: "alkaloids" RELATED IUPAC:NAME [iupac]
xref: wikipedia.en:Alkaloid {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:22470
name: alpha-tocopherol
namespace: chebi_ontology
def: "A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2." []
subset: 3:STAR
synonym: "(+-)-alpha-tocopherol" RELATED [chebi]
synonym: "(+-)-alpha-tocopherol" RELATED [chemidplus]
synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [chemidplus]
synonym: "all-rac-alpha-tocopherol" RELATED [chebi]
synonym: "alpha-tocopherol" EXACT []
synonym: "dl-alpha-tocopherol" RELATED [chemidplus]
synonym: "E 307" RELATED [chebi]
synonym: "E-307" RELATED [chebi]
synonym: "E307" RELATED [chebi]
synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
xref: beilstein:8176170 {source="beilstein"}
xref: cas:10191-41-0 {source="cas"}
xref: kegg.drug:D02332 {source="kegg.drug"}
xref: pubmed:23949732 {source="pubmed"}
xref: pubmed:24683365 {source="pubmed"}
xref: wikipedia.en:Alpha-Tocopherol {source="wikipedia.en"}
is_a: CHEBI:27013 ! tocopherol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H50O2" xsd:string
property_value: chemrof:mass "430.707" xsd:decimal
property_value: chemrof:monoisotopic_mass "430.38108" xsd:decimal

[Term]
id: CHEBI:22580
name: anthraquinone
namespace: chebi_ontology
subset: 3:STAR
synonym: "anthracenequinones" RELATED [chebi]
synonym: "anthraquinones" RELATED [chebi]
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:22590
name: arabinan
namespace: chebi_ontology
def: "A polysaccharide composed of arabinose residues." []
subset: 3:STAR
synonym: "alpha-L-Araban" RELATED [kegg.compound]
synonym: "alpha-L-Arabinan" RELATED [kegg.compound]
synonym: "arabinans" RELATED [chebi]
xref: kegg.compound:C02474 {source="kegg.compound"}
xref: kegg.glycan:G10584 {source="kegg.glycan"}
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:22599
name: arabinose
namespace: chebi_ontology
alt_id: CHEBI:33943
subset: 3:STAR
synonym: "Ara" RELATED [jcbn]
synonym: "arabino-pentose" EXACT IUPAC:NAME [IUPAC]
synonym: "arabino-pentose" RELATED IUPAC:NAME [iupac]
synonym: "arabinose" EXACT IUPAC:NAME [IUPAC]
synonym: "arabinose" RELATED [chebi]
synonym: "arabinose" RELATED IUPAC:NAME [iupac]
xref: cas:147-81-9 {source="cas"}
xref: hmdb:HMDB0029942 {source="hmdb"}
xref: wikipedia.en:Arabinose {source="wikipedia.en"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal

[Term]
id: CHEBI:22652
name: ascorbic acid
namespace: chebi_ontology
subset: 3:STAR
is_a: CHEBI:64709 ! organic acid

[Term]
id: CHEBI:22653
name: asparagine
namespace: chebi_ontology
def: "An α-amino acid in which one of the hydrogens attached to the α-carbon of glycine is substituted by a 2-amino-2-oxoethyl group." []
subset: 3:STAR
synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [iupac]
synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [jcbn]
synonym: "ASN" RELATED [chebi]
synonym: "Asn" RELATED [chebi]
synonym: "Asparagin" RELATED [chebi]
synonym: "asparagina" RELATED [chebi]
synonym: "asparagine" EXACT IUPAC:NAME [IUPAC]
synonym: "asparagine" RELATED IUPAC:NAME [iupac]
synonym: "DL-Asparagine" RELATED [kegg.compound]
synonym: "Hasp" RELATED [iupac]
synonym: "N" RELATED [chebi]
xref: cas:3130-87-8 {source="cas"}
xref: gmelin:279043 {source="gmelin"}
xref: kegg.compound:C16438 {source="kegg.compound"}
xref: pubmed:22264337 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:1723525 {source="reaxys"}
xref: wikipedia.en:Asparagine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H8N2O3" xsd:string
property_value: chemrof:inchi_key_string "DCXYFEDJOCDNAF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" xsd:string
property_value: chemrof:mass "132.119" xsd:decimal
property_value: chemrof:monoisotopic_mass "132.05349" xsd:decimal
property_value: chemrof:smiles_string "NC(=O)CC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:22660
name: aspartic acid
namespace: chebi_ontology
def: "An α-amino acid that consists of succinic acid bearing a single α-amino substituent" []
subset: 3:STAR
synonym: "(+-)-Aspartic acid" RELATED [chemidplus]
synonym: "(R,S)-Aspartic acid" RELATED [chemidplus]
synonym: "2-aminobutanedioic acid" RELATED [iupac]
synonym: "Asp" RELATED [chebi]
synonym: "Aspartic acid" RELATED [kegg.compound]
synonym: "aspartic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "aspartic acid" RELATED IUPAC:NAME [iupac]
synonym: "D" RELATED [chebi]
synonym: "DL-Aminosuccinic acid" RELATED [chemidplus]
synonym: "DL-Asparagic acid" RELATED [chemidplus]
xref: cas:617-45-8 {source="cas"}
xref: gmelin:185140 {source="gmelin"}
xref: kegg.compound:C16433 {source="kegg.compound"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:774618 {source="reaxys"}
xref: wikipedia.en:Aspartic_acid {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H7NO4" xsd:string
property_value: chemrof:inchi_key_string "CKLJMWTZIZZHCS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" xsd:string
property_value: chemrof:mass "133.103" xsd:decimal
property_value: chemrof:monoisotopic_mass "133.03751" xsd:decimal
property_value: chemrof:smiles_string "NC(CC(=O)O)C(=O)O" xsd:string

[Term]
id: CHEBI:22707
name: benzenetriol
namespace: chebi_ontology
def: "A triol in which three hydroxy groups are substituted onto a benzene ring." []
subset: 3:STAR
synonym: "benzenetriols" RELATED [chebi]
synonym: "trihydroxybenzenes" RELATED [chebi]
is_a: CHEBI:33853 ! phenols

[Term]
id: CHEBI:22798
name: beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:10400
def: "Any <small>D</small>-glucoside in which the anomeric centre has β-configuration." []
subset: 3:STAR
synonym: "a beta-D-glucoside" RELATED [uniprot_ft]
synonym: "beta-D-glucoside" RELATED [chebi]
synonym: "beta-D-glucosides" RELATED [chebi]
xref: kegg.compound:C00963 {source="kegg.compound"}
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H11O6R" xsd:string
property_value: chemrof:mass "179.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "179.05556" xsd:decimal
property_value: chemrof:smiles_string "*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:23042
name: carotene
namespace: chebi_ontology
def: "Hydrocarbon carotenoids." []
subset: 3:STAR
synonym: "carotene" RELATED [chebi]
synonym: "carotenes" EXACT IUPAC:NAME [IUPAC]
synonym: "carotenes" RELATED IUPAC:NAME [iupac]
synonym: "carotenes" RELATED [chebi]
is_a: CHEBI:23044 ! carotenoid
is_a: CHEBI:35193 ! tetraterpene

[Term]
id: CHEBI:23044
name: carotenoid
namespace: chebi_ontology
def: "One of a class of tetraterpenoids (C<small><sub>40</sub></small>), formally derived from the acyclic parent, ψ,ψ-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of ψ,ψ-carotene or by loss of part of this structure. Retinoids are excluded." []
subset: 3:STAR
synonym: "carotenes and carotenoids" RELATED [chemidplus]
synonym: "carotenoid" EXACT IUPAC:NAME [IUPAC]
synonym: "carotenoid" RELATED IUPAC:NAME [iupac]
synonym: "carotenoids" RELATED [chebi]
xref: cas:36-88-4 {source="cas"}
is_a: CHEBI:26935 ! tetraterpenoid

[Term]
id: CHEBI:23053
name: catechin
namespace: chebi_ontology
def: "Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives." []
subset: 3:STAR
synonym: "(+/-)-Catechin" RELATED [kegg.compound]
synonym: "catechin" RELATED [chebi]
synonym: "catechins" RELATED [chebi]
xref: kegg.compound:C17590 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-1682 {source="lincs.smallmolecule"}
is_a: CHEBI:72010 ! hydroxyflavan
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O6" xsd:string
property_value: chemrof:inchi_key_string "PFTAWBLQPZVEMU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" xsd:string
property_value: chemrof:mass "290.271" xsd:decimal
property_value: chemrof:monoisotopic_mass "290.07904" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2" xsd:string

[Term]
id: CHEBI:23055
name: catechol melanin
namespace: chebi_ontology
subset: 1:STAR
synonym: "catechol melanin" RELATED [chebi]
is_a: CHEBI:89634 ! Melanin

[Term]
id: CHEBI:23086
name: chalcones
namespace: chebi_ontology
def: "A ketone that is 1,3-diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution." []
subset: 3:STAR
synonym: "chalcones" EXACT IUPAC:NAME [IUPAC]
synonym: "chalcones" RELATED IUPAC:NAME [iupac]
synonym: "chalconoid" RELATED [chebi]
synonym: "chalconoids" RELATED [chebi]
xref: kegg.compound:C15589 {source="kegg.compound"}
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:23238
name: chromones
namespace: chebi_ontology
def: "A chromenone that consists of a 1,4-benzopyrone skeleton and its substituted derivatives thereof." []
subset: 3:STAR
synonym: "1,4-benzopyrones" RELATED [chebi]
is_a: CHEBI:24689 ! hydroxycinnamic acid

[Term]
id: CHEBI:23245
name: cinnamaldehydes
namespace: chebi_ontology
def: "An  enal based on a cinnamaldehyde skeleton and its substituted derivatives." []
subset: 3:STAR
is_a: CHEBI:26004 ! phenylpropanoid

[Term]
id: CHEBI:23401
name: coumaric acid
namespace: chebi_ontology
def: "A monohydroxycinnamic acid that is prop-2-enoic acid substituted by a hydroxyphenyl group at position 3." []
subset: 3:STAR
synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [chemidplus]
synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "hydroxycinnamic acid" RELATED [chebi]
xref: cas:25429-38-3 {source="cas"}
is_a: CHEBI:24689 ! hydroxycinnamic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:mass "164.158" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal

[Term]
id: CHEBI:23414
name: copper(II) sulfate
namespace: chebi_ontology
def: "A metal sulfate compound having copper(2+) as the metal ion." []
subset: 3:STAR
synonym: "copper sulfate" RELATED [chemidplus]
synonym: "copper(2+) sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "copper(2+) sulfate" RELATED IUPAC:NAME [iupac]
synonym: "Copper(II) sulfate" RELATED [kegg.compound]
synonym: "copper(II) sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "copper(II) sulfate" RELATED IUPAC:NAME [iupac]
synonym: "Cupric sulfate" RELATED [chemidplus]
synonym: "cupric sulfate anhydrous" RELATED [chemidplus]
synonym: "CuSO4" RELATED [iupac]
xref: cas:7758-98-7 {source="cas"}
xref: gmelin:8294 {source="gmelin"}
xref: kegg.compound:C18713 {source="kegg.compound"}
xref: ppdb:178 {source="ppdb"}
xref: pubmed:10469300 {source="pubmed"}
xref: pubmed:29079364 {source="pubmed"}
xref: pubmed:8566016 {source="pubmed"}
xref: wikipedia.en:Copper(II)_sulfate {source="wikipedia.en"}
is_a: CHEBI:190414 ! inorganic copper salt
is_a: CHEBI:24840 ! inorganic sulfate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cu.O4S" xsd:string
property_value: chemrof:inchi_key_string "ARUVKPQLZAKDPS-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string
property_value: chemrof:mass "159.609" xsd:decimal
property_value: chemrof:monoisotopic_mass "158.88133" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[Cu+2]" xsd:string

[Term]
id: CHEBI:23456
name: cyclodextrin
namespace: chebi_ontology
def: "A macrocycle composed of five or more <small>D</small>-glucopyranose units bonded via (1→4)-linkages." []
subset: 3:STAR
synonym: "cyclodextrins" RELATED [chebi]
xref: wikipedia.en:Cyclodextrin {source="wikipedia.en"}
is_a: CHEBI:25140 ! maltodextrin

[Term]
id: CHEBI:23652
name: dextrins
is_a: CHEBI:37163 ! glucan
property_value: IAO:0000231 IAO:0000227
is_obsolete: true

[Term]
id: CHEBI:2366
name: absinthin
namespace: chebi_ontology
def: "A dimeric sesquiterpene lactone that is produced by the plant <em>Artemisia absinthium</em> (Wormwood). The bitter tasting constituent of Absinthe." []
subset: 3:STAR
synonym: "(+)-absinthin" RELATED [chebi]
synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" RELATED IUPAC:NAME [iupac]
synonym: "Absinthin" RELATED [kegg.compound]
synonym: "Absynthin" RELATED [chemidplus]
xref: agr:IND43864075 {source="agr"}
xref: cas:1362-42-1 {source="cas"}
xref: hmdb:HMDB0035742 {source="hmdb"}
xref: kegg.compound:C09286 {source="kegg.compound"}
xref: knapsack:C00000172 {source="knapsack"}
xref: patent:CN101658656 {source="patent"}
xref: patent:SE530687 {source="patent"}
xref: pubmed:15631427 {source="pubmed"}
xref: pubmed:25037681 {source="pubmed"}
xref: reaxys:4730201 {source="reaxys"}
xref: wikipedia.en:Absinthin {source="wikipedia.en"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H40O6" xsd:string
property_value: chemrof:inchi_key_string "PZHWYURJZAPXAN-ILOFNVQHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" xsd:string
property_value: chemrof:mass "496.644" xsd:decimal
property_value: chemrof:monoisotopic_mass "496.28249" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12OC(=O)[C@@H](C)[C@]1([H])CC[C@](C)(O)[C@]1([H])[C@@H]3C=C(C)[C@]21[C@@]1([H])C(C)=C2[C@@]([H])([C@@]31[H])[C@@](C)(O)CC[C@@]1([H])[C@H](C)C(=O)O[C@]21[H]" xsd:string

[Term]
id: CHEBI:23849
name: diterpenoid
namespace: chebi_ontology
def: "Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." []
subset: 3:STAR
synonym: "C20 isoprenoids" RELATED [lipidmaps]
synonym: "diterpenoides" RELATED [chebi]
synonym: "diterpenoids" EXACT IUPAC:NAME [IUPAC]
synonym: "diterpenoids" RELATED IUPAC:NAME [iupac]
xref: lipidmaps_class:LMPR0104 {source="lipidmaps_class"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:23909
name: ellagitannin
namespace: chebi_ontology
def: "A form of hydrolysable tannin produced from ellagic acid. Ellagitannins are glucosides which are readily hydrolysed by water to regenerate ellagic acid when the plants are eaten." []
subset: 3:STAR
synonym: "ellagitannins" RELATED [chebi]
xref: wikipedia.en:Ellagitannin {source="wikipedia.en"}
is_a: CHEBI:78689 ! hydrolysable tannin

[Term]
id: CHEBI:24020
name: fat-soluble vitamin (role)
namespace: chebi_ontology
def: "Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess." []
subset: 3:STAR
synonym: "fat-soluble vitamin" RELATED [chebi]
synonym: "fat-soluble vitamins" RELATED [chebi]
synonym: "fettloesliche Vitamine" RELATED [chebi]
xref: pubmed:31838543 {source="pubmed"}
xref: pubmed:32057251 {source="pubmed"}
xref: pubmed:33549284 {source="pubmed"}
xref: pubmed:34045883 {source="pubmed"}
is_a: CHEBI:33229 ! vitamin (role)

[Term]
id: CHEBI:24043
name: flavones
namespace: chebi_ontology
def: "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives." []
subset: 3:STAR
synonym: "2-aryl-1-benzopyran-4-one" RELATED [chebi]
synonym: "2-aryl-1-benzopyran-4-ones" RELATED [chebi]
synonym: "2-arylchromen-4-one" RELATED [chebi]
synonym: "2-arylchromen-4-ones" RELATED [chebi]
synonym: "a flavone" RELATED [uniprot_ft]
xref: metacyc.compound:Flavones {source="metacyc.compound"}
xref: wikipedia.en:Flavone {source="wikipedia.en"}
is_a: CHEBI:192499 ! anthoxanthin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15O2R10" xsd:string
property_value: chemrof:mass "212.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.98983" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(-c2oc3c(*)c(*)c(*)c(*)c3c(=O)c2*)c(*)c1*" xsd:string

[Term]
id: CHEBI:24174
name: galacturonan
namespace: chebi_ontology
alt_id: CHEBI:5260
subset: 3:STAR
synonym: "galacturonans" RELATED [chebi]
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:24182
name: gallotannin
namespace: chebi_ontology
def: "A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose)." []
subset: 3:STAR
synonym: "1,3,6-Tri-o-galloyl-beta-D-glucose" RELATED [kegg.compound]
synonym: "gallotannins" RELATED [chebi]
xref: cas:18483-17-5 {source="cas"}
xref: kegg.compound:C17458 {source="kegg.compound"}
xref: wikipedia.en:Gallotannin {source="wikipedia.en"}
is_a: CHEBI:78689 ! hydrolysable tannin

[Term]
id: CHEBI:24278
name: glucoside
namespace: chebi_ontology
subset: 3:STAR
synonym: "glucosides" RELATED [chebi]
is_a: CHEBI:50753 ! isoflavonoid

[Term]
id: CHEBI:24279
name: glucosinolate
namespace: chebi_ontology
def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group. The side-chain and sulfate group have an <i>anti</i> stereochemical configuration across the C=N double bond." []
subset: 3:STAR
synonym: "glucosinolate" RELATED [chebi]
synonym: "glucosinolates" RELATED [chebi]
xref: kegg.compound:C17260 {source="kegg.compound"}
xref: pubmed:17139450 {source="pubmed"}
xref: pubmed:17461791 {source="pubmed"}
xref: pubmed:22405332 {source="pubmed"}
xref: wikipedia.en:Glucosinolate {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H11NO9S2R" xsd:string
property_value: chemrof:mass "317.296" xsd:decimal
property_value: chemrof:monoisotopic_mass "316.98752" xsd:decimal
property_value: chemrof:smiles_string "*/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:24385
name: glycoglycerolipid
namespace: chebi_ontology
subset: 3:STAR
synonym: "glycoglycerolipids" RELATED [chebi]
is_a: CHEBI:33563 ! glycolipid

[Term]
id: CHEBI:24401
name: glycosinolate
namespace: chebi_ontology
def: "An sulfur oxoanion resulting from the deprotonation of the hydroxy group attached to the sulfur of a glycosinolic acid." []
subset: 3:STAR
synonym: "glycosinolate" RELATED [chebi]
synonym: "glycosinolates" RELATED [chebi]
is_a: CHEBI:33261 ! organosulfur compound

[Term]
id: CHEBI:24673
name: hydroxybenzaldehyde
namespace: chebi_ontology
subset: 3:STAR
synonym: "formylphenol" RELATED [chebi]
synonym: "hydroxybenzaldehyde" EXACT IUPAC:NAME [IUPAC]
synonym: "hydroxybenzaldehyde" RELATED IUPAC:NAME [iupac]
xref: cas:28777-87-9 {source="cas"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O2" xsd:string
property_value: chemrof:mass "122.122" xsd:decimal
property_value: chemrof:monoisotopic_mass "122.03678" xsd:decimal

[Term]
id: CHEBI:24676
name: hydroxybenzoic acid
namespace: chebi_ontology
alt_id: CHEBI:50778
def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." []
subset: 3:STAR
synonym: "hydroxybenzoic acids" RELATED [chebi]
is_a: CHEBI:166890 ! phenolic acid

[Term]
id: CHEBI:24689
name: hydroxycinnamic acid
namespace: chebi_ontology
def: "Any member of the class of  cinnamic acids carrying one or more hydroxy substituents." []
subset: 3:STAR
synonym: "hydroxycinnamates" RELATED []
synonym: "hydroxycinnamic acids" RELATED [chebi]
is_a: CHEBI:26004 ! phenylpropanoid

[Term]
id: CHEBI:24697
name: hydroxyflavanone
namespace: chebi_ontology
def: "A member of the class of flavanones that consists of flavanone with one or more hydroxy substituents." []
subset: 3:STAR
synonym: "hydroxyflavanone" RELATED [chebi]
synonym: "hydroxyflavanones" RELATED [chebi]
is_a: CHEBI:5070 ! flavanone

[Term]
id: CHEBI:24698
name: hydroxyflavone
namespace: chebi_ontology
def: "Any flavone in which one or more ring hydrogens are replaced by hydroxy groups." []
subset: 3:STAR
synonym: "hydroxyflavones" RELATED [chebi]
is_a: CHEBI:42491 ! flavone

[Term]
id: CHEBI:24741
name: hydroxyproline
namespace: chebi_ontology
def: "A proline derivative that is proline substituted by at least one hydroxy group." []
subset: 3:STAR
synonym: "hydroxyprolines" RELATED [chebi]
is_a: CHEBI:33709 ! amino acid

[Term]
id: CHEBI:24840
name: inorganic sulfate salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "inorganic sulfate salts" RELATED [chebi]
synonym: "inorganic sulfates" RELATED [chebi]
is_a: CDNO:0000021 ! dietary sulfur

[Term]
id: CHEBI:24848
name: inositol
namespace: chebi_ontology
def: "Any cyclohexane-1,2,3,4,5,6-hexol." []
subset: 3:STAR
synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [chebi]
synonym: "inositol" RELATED [iubmb]
synonym: "inositols" EXACT IUPAC:NAME [IUPAC]
synonym: "inositols" RELATED [chebi]
synonym: "inositols" RELATED IUPAC:NAME [iupac]
is_a: CDNO:0000013 ! plant secondary metabolite
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:inchi_key_string "CDAISMWEOUEBRE-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal
property_value: chemrof:smiles_string "OC1C(O)C(O)C(O)C(O)C1O" xsd:string

[Term]
id: CHEBI:24866
name: salt
namespace: chebi_ontology
def: "A salt is an assembly of cations and anions." []
subset: 3:STAR
synonym: "ionic compound" RELATED [chebi]
synonym: "ionic compounds" RELATED [chebi]
synonym: "sal" RELATED [chebi]
synonym: "sales" RELATED [chebi]
synonym: "salt" EXACT IUPAC:NAME [IUPAC]
synonym: "salt" RELATED IUPAC:NAME [iupac]
synonym: "salts" RELATED [chebi]
synonym: "Salz" RELATED [chebi]
synonym: "Salze" RELATED [chebi]
synonym: "sel" RELATED [chebi]
synonym: "sels" RELATED [chebi]
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:24898
name: isoleucine
namespace: chebi_ontology
def: "A 2-amino-3-methylpentanoic acid having either (2<i>R</i>,3<i>R</i>)- or (2<i>S</i>,3<i>S</i>)-configuration." []
subset: 3:STAR
synonym: "Hile" RELATED [iupac]
synonym: "isoleucine" EXACT IUPAC:NAME [IUPAC]
synonym: "isoleucine" RELATED IUPAC:NAME [iupac]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [iupac]
xref: cas:443-79-8 {source="cas"}
xref: pubmed:17190852 {source="pubmed"}
xref: reaxys:1721790 {source="reaxys"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H13NO2" xsd:string
property_value: chemrof:mass "131.175" xsd:decimal
property_value: chemrof:monoisotopic_mass "131.09463" xsd:decimal

[Term]
id: CHEBI:24913
name: isoprenoid
namespace: chebi_ontology
def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." []
subset: 3:STAR
synonym: "isoprenoid" RELATED [chebi]
synonym: "isoprenoids" EXACT IUPAC:NAME [IUPAC]
synonym: "isoprenoids" RELATED IUPAC:NAME [iupac]
synonym: "isoprenoids" RELATED [chebi]
xref: lipidmaps_class:LMPR01 {source="lipidmaps_class"}
xref: pubmed:12769708 {source="pubmed"}
xref: pubmed:19219049 {source="pubmed"}
is_a: CHEBI:18059 ! lipid

[Term]
id: CHEBI:24973
name: ketohexose
namespace: chebi_ontology
def: "Any hexose containing a single ketone group." []
subset: 3:STAR
synonym: "ketohexose" RELATED [chebi]
synonym: "ketohexoses" RELATED [chebi]
is_a: CHEBI:24978 ! ketose

[Term]
id: CHEBI:24978
name: ketose
namespace: chebi_ontology
alt_id: CHEBI:6131
def: "Ketonic parent sugars (polyhydroxy ketones H[CH(OH)]<small><sub>n</sub></small>C(=O)[CH(OH)]<em><small><sub>m</sub></small></em>H) and their intramolecular hemiketals." []
subset: 3:STAR
synonym: "ketose" RELATED [chebi]
synonym: "ketoses" RELATED [chebi]
is_a: CHEBI:35381 ! monosaccharide

[Term]
id: CHEBI:25017
name: leucine
namespace: chebi_ontology
def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the α-carbon is substituted by an isobutyl group." []
subset: 3:STAR
synonym: "(+-)-Leucine" RELATED [chemidplus]
synonym: "(RS)-Leucine" RELATED [chemidplus]
synonym: "2-amino-4-methylpentanoic acid" RELATED [iupac]
synonym: "DL-Leucine" RELATED [chemidplus]
synonym: "Hleu" RELATED [iupac]
synonym: "L" RELATED [chebi]
synonym: "Leu" RELATED [chebi]
synonym: "Leucin" RELATED [chebi]
synonym: "leucine" EXACT IUPAC:NAME [IUPAC]
synonym: "leucine" RELATED IUPAC:NAME [iupac]
synonym: "Leuzin" RELATED [chebi]
xref: cas:328-39-2 {source="cas"}
xref: gmelin:50203 {source="gmelin"}
xref: kegg.compound:C16439 {source="kegg.compound"}
xref: lipidmaps:LMFA01100048 {source="lipidmaps"}
xref: pubmed:17439666 {source="pubmed"}
xref: reaxys:636005 {source="reaxys"}
xref: wikipedia.en:Leucine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H13NO2" xsd:string
property_value: chemrof:inchi_key_string "ROHFNLRQFUQHCH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" xsd:string
property_value: chemrof:mass "131.175" xsd:decimal
property_value: chemrof:monoisotopic_mass "131.09463" xsd:decimal
property_value: chemrof:smiles_string "CC(C)CC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:25036
name: lignan
namespace: chebi_ontology
alt_id: CHEBI:25035
def: "Any phenylpropanoid  derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an \"e\"." []
subset: 3:STAR
synonym: "lignan" RELATED [chebi]
synonym: "lignans" RELATED [chebi]
is_a: CHEBI:26004 ! phenylpropanoid

[Term]
id: CHEBI:25048
name: linolenic acid
namespace: chebi_ontology
def: "A two-membered subclass of octadecatrienoic acid comprising the (9<i>Z</i>,12<i>Z</i>,15<i>Z</i>)- and (6<i>Z</i>,9<i>Z</i>,12<i>Z</i>)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins." []
subset: 3:STAR
synonym: "C18:3" RELATED [chebi]
synonym: "linolenic acids" RELATED [chebi]
synonym: "Linolensaeure" RELATED [chebi]
is_a: CHEBI:25681 ! omega-3 fatty acid

[Term]
id: CHEBI:25094
name: lysine
namespace: chebi_ontology
def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." []
subset: 3:STAR
synonym: "2,6-diaminohexanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2,6-diaminohexanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "alpha,epsilon-diaminocaproic acid" RELATED [chebi]
synonym: "K" RELATED [chebi]
synonym: "LYS" RELATED [chebi]
synonym: "Lysin" RELATED [chebi]
synonym: "lysine" EXACT IUPAC:NAME [IUPAC]
synonym: "lysine" RELATED IUPAC:NAME [iupac]
xref: cas:70-54-2 {source="cas"}
xref: gmelin:279284 {source="gmelin"}
xref: kegg.compound:C16440 {source="kegg.compound"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:1616991 {source="reaxys"}
xref: wikipedia.en:Lysine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H14N2O2" xsd:string
property_value: chemrof:inchi_key_string "KDXKERNSBIXSRK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" xsd:string
property_value: chemrof:mass "146.19" xsd:decimal
property_value: chemrof:monoisotopic_mass "146.10553" xsd:decimal
property_value: chemrof:smiles_string "NCCCCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:25140
name: maltodextrin
namespace: chebi_ontology
def: "A dextrin in which the <small>D</small>-glucose units are linked by α-(1→4) glycosidic bonds." []
subset: 3:STAR
xref: wikipedia.en:Maltodextrin {source="wikipedia.en"}
is_a: CHEBI:23652 ! dextrins

[Term]
id: CHEBI:25322
name: methylmercury compound
namespace: chebi_ontology
def: "An  alkylmercury compound in which the  alkyl group specified is methyl." []
subset: 3:STAR
synonym: "methylmercury compounds" RELATED [chebi]
is_a: CDNO:0000012 ! trace element

[Term]
id: CHEBI:25409
name: monoterpenoid
namespace: chebi_ontology
def: "Any terpenoid derived from a monoterpene. The term includes compounds in which the C<small><sub>10</sub></small> skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." []
subset: 3:STAR
synonym: "monoterpenoids" RELATED [chebi]
xref: lipidmaps_class:LMPR0102 {source="lipidmaps_class"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:25413
name: monounsaturated fatty acid
namespace: chebi_ontology
def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." []
subset: 3:STAR
synonym: "monounsaturated fatty acids" RELATED [chebi]
synonym: "MUFA" RELATED [chebi]
synonym: "MUFAs" RELATED [chebi]
xref: pubmed:10584045 {source="pubmed"}
xref: pubmed:12936956 {source="pubmed"}
is_a: CHEBI:35366 ! fatty acid

[Term]
id: CHEBI:25459
name: myrtenic acid
namespace: chebi_ontology
alt_id: CHEBI:29635
def: "A monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2." []
subset: 3:STAR
synonym: "6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "myrtenic acid" RELATED [kegg.compound]
synonym: "myrtenoic acid" RELATED [nist]
xref: cas:19250-17-0 {source="cas"}
xref: kegg.compound:C11940 {source="kegg.compound"}
xref: lipidmaps:LMPR0102120024 {source="lipidmaps"}
xref: pubmed:26679931 {source="pubmed"}
xref: pubmed:26996011 {source="pubmed"}
xref: pubmed:29575869 {source="pubmed"}
xref: pubmed:7385912 {source="pubmed"}
xref: umbbd.compound:c0633 {source="umbbd.compound"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H14O2" xsd:string
property_value: chemrof:inchi_key_string "XPHVDOXZJRTIMV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)" xsd:string
property_value: chemrof:mass "166.22" xsd:decimal
property_value: chemrof:monoisotopic_mass "166.09938" xsd:decimal
property_value: chemrof:smiles_string "CC1(C)C2CC=C(C(=O)O)C1C2" xsd:string

[Term]
id: CHEBI:25481
name: naphthoquinone
namespace: chebi_ontology
def: "A polycyclic aromatic ketone metabolite of naphthalene." []
subset: 3:STAR
synonym: "naphthoquinones" RELATED [chebi]
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:25497
name: neolignan
namespace: chebi_ontology
def: "A phenylpropanoid that includes plant products formed primarily from oxidative coupling of two <em>para</em>-propylphenol moities. Unlike lignan, the units are coupled at  positions other than their β-carbon atoms." []
subset: 3:STAR
synonym: "neolignans" RELATED [chebi]
is_a: CHEBI:26004 ! phenylpropanoid

[Term]
id: CHEBI:25501
name: neoxanthin
namespace: chebi_ontology
def: "An epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions." []
subset: 3:STAR
synonym: "all-trans-Neoxanthin" RELATED [kegg.compound]
xref: cas:30743-41-0 {source="cas"}
xref: kegg.compound:C08606 {source="kegg.compound"}
xref: knapsack:C00003780 {source="knapsack"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O4" xsd:string
property_value: chemrof:inchi_key_string "PGYAYSRVSAJXTE-QLIYCPSBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/t22-,33-,34-,38+,39+,40-/m0/s1" xsd:string
property_value: chemrof:mass "600.884" xsd:decimal
property_value: chemrof:monoisotopic_mass "600.41786" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=CC(C)=CC([H])=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string

[Term]
id: CHEBI:25555
name: nitrogen atom
namespace: chebi_ontology
subset: 3:STAR
synonym: "7N" RELATED [iupac]
synonym: "azote" RELATED [iupac]
synonym: "N" RELATED [iupac]
synonym: "nitrogen" EXACT IUPAC:NAME [IUPAC]
synonym: "nitrogen" RELATED IUPAC:NAME [iupac]
synonym: "nitrogen" RELATED [chebi]
synonym: "nitrogeno" RELATED [chebi]
synonym: "Stickstoff" RELATED [chebi]
xref: webelements:N {source="webelements"}
is_a: CDNO:0000011 ! macro element
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "N" xsd:string
property_value: chemrof:inchi_key_string "QJGQUHMNIGDVPM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/N" xsd:string
property_value: chemrof:mass "14.007" xsd:decimal
property_value: chemrof:monoisotopic_mass "14.00307" xsd:decimal
property_value: chemrof:smiles_string "[N]" xsd:string

[Term]
id: CHEBI:25681
name: omega-3 fatty acid
namespace: chebi_ontology
def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the ω−3 position, i.e., the third bond from the methyl end of the fatty acid." []
subset: 3:STAR
synonym: "n-3 fatty acid" RELATED [chebi]
synonym: "n-3 fatty acids" RELATED [chebi]
synonym: "omega-3 fatty acid" RELATED [chebi]
synonym: "omega-3 fatty acids" RELATED [chebi]
synonym: "omega-3-fatty acid" EXACT []
xref: pubmed:15129302 {source="pubmed"}
xref: pubmed:15253883 {source="pubmed"}
xref: pubmed:15555528 {source="pubmed"}
xref: pubmed:16741195 {source="pubmed"}
xref: pubmed:19154523 {source="pubmed"}
xref: pubmed:19439966 {source="pubmed"}
xref: pubmed:21975796 {source="pubmed"}
xref: pubmed:23643471 {source="pubmed"}
xref: pubmed:24012777 {source="pubmed"}
xref: pubmed:24122252 {source="pubmed"}
xref: pubmed:24128563 {source="pubmed"}
xref: pubmed:24172034 {source="pubmed"}
xref: pubmed:24211484 {source="pubmed"}
xref: pubmed:24240437 {source="pubmed"}
xref: pubmed:24246761 {source="pubmed"}
xref: pubmed:24281905 {source="pubmed"}
xref: pubmed:24397938 {source="pubmed"}
xref: pubmed:24401220 {source="pubmed"}
xref: pubmed:24418228 {source="pubmed"}
xref: wikipedia.en:Omega-3_fatty_acid {source="wikipedia.en"}
is_a: CHEBI:26208 ! polyunsaturated fatty acid

[Term]
id: CHEBI:25704
name: organic sulfate
namespace: chebi_ontology
def: "Compounds of the general formula SO3HOR where R is an organyl group" []
subset: 3:STAR
synonym: "organic sulfates" RELATED [chebi]
is_a: CDNO:0000021 ! dietary sulfur

[Term]
id: CHEBI:25863
name: pelargonidin
namespace: chebi_ontology
def: "An anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'." []
subset: 3:STAR
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [chemidplus]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" RELATED IUPAC:NAME [iupac]
synonym: "pelargonidin" RELATED [chemidplus]
xref: cas:134-04-3 {source="cas"}
xref: cas:7690-51-9 {source="cas"}
xref: kegg.compound:C05904 {source="kegg.compound"}
xref: knapsack:C00007232 {source="knapsack"}
xref: lipidmaps:LMPK12010003 {source="lipidmaps"}
xref: pubmed:15588587 {source="pubmed"}
xref: pubmed:23419638 {source="pubmed"}
xref: reaxys:1688614 {source="reaxys"}
xref: wikipedia.en:Pelargonidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H11O5" xsd:string
property_value: chemrof:inchi_key_string "XVFMGWDSJLBXDZ-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1" xsd:string
property_value: chemrof:mass "271.248" xsd:decimal
property_value: chemrof:monoisotopic_mass "271.0601" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1" xsd:string

[Term]
id: CHEBI:26004
name: phenylpropanoid
namespace: chebi_ontology
def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." []
subset: 3:STAR
synonym: "phenylpropanoids" RELATED [chebi]
xref: wikipedia.en:Phenylpropanoid {source="wikipedia.en"}
is_a: CHEBI:26848 ! tannin

[Term]
id: CHEBI:26078
name: phosphoric acid
namespace: chebi_ontology
def: "A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom." []
subset: 3:STAR
synonym: "[PO(OH)3]" RELATED [iupac]
synonym: "acide phosphorique" RELATED [chebi]
synonym: "acidum phosphoricum" RELATED [chebi]
synonym: "H3PO4" RELATED [iupac]
synonym: "Orthophosphoric acid" RELATED [kegg.compound]
synonym: "orthophosphoric acid" RELATED [nist]
synonym: "Phosphate" RELATED [kegg.compound]
synonym: "Phosphoric acid" RELATED [kegg.compound]
synonym: "phosphoric acid" RELATED [iupac]
synonym: "Phosphorsaeure" RELATED [chebi]
synonym: "Phosphorsaeureloesungen" RELATED [chebi]
synonym: "tetraoxophosphoric acid" EXACT IUPAC:NAME [IUPAC]
synonym: "tetraoxophosphoric acid" RELATED IUPAC:NAME [iupac]
synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC:NAME [IUPAC]
synonym: "trihydrogen tetraoxophosphate(3-)" RELATED IUPAC:NAME [iupac]
synonym: "trihydroxidooxidophosphorus" EXACT IUPAC:NAME [IUPAC]
synonym: "trihydroxidooxidophosphorus" RELATED IUPAC:NAME [iupac]
xref: cas:7664-38-2 {source="cas"}
xref: drugcentral:4478 {source="drugcentral"}
xref: gmelin:2000 {source="gmelin"}
xref: hmdb:HMDB0002142 {source="hmdb"}
xref: kegg.compound:C00009 {source="kegg.compound"}
xref: kegg.drug:D05467 {source="kegg.drug"}
xref: knapsack:C00007408 {source="knapsack"}
xref: pubmed:11455380 {source="pubmed"}
xref: pubmed:15630224 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17518491 {source="pubmed"}
xref: pubmed:22282755 {source="pubmed"}
xref: pubmed:22333268 {source="pubmed"}
xref: pubmed:22381614 {source="pubmed"}
xref: pubmed:22401268 {source="pubmed"}
xref: reaxys:1921286 {source="reaxys"}
xref: wikipedia.en:Phosphoric_Acid {source="wikipedia.en"}
is_a: CDNO:0000018 ! dietary phosphorus
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "H3O4P" xsd:string
property_value: chemrof:inchi_key_string "NBIIXXVUZAFLBC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" xsd:string
property_value: chemrof:mass "97.994" xsd:decimal
property_value: chemrof:monoisotopic_mass "97.9769" xsd:decimal
property_value: chemrof:smiles_string "[H]OP(=O)(O[H])O[H]" xsd:string

[Term]
id: CHEBI:26119
name: phytoene
namespace: chebi_ontology
subset: 3:STAR
synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC:NAME [IUPAC]
synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED IUPAC:NAME [iupac]
is_a: CHEBI:23042 ! carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H64" xsd:string
property_value: chemrof:inchi_key_string "YVLPJIGOMTXXLP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" xsd:string
property_value: chemrof:mass "544.952" xsd:decimal
property_value: chemrof:monoisotopic_mass "544.5008" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" xsd:string

[Term]
id: CHEBI:26125
name: phytosterols
namespace: chebi_ontology
def: "Sterols similar to cholesterol which occur in plants and vary only in carbon side chains and/or presence or absence of a double bond." []
subset: 3:STAR
xref: wikipedia.en:Phytosterol {source="wikipedia.en"}
is_a: CHEBI:15889 ! sterol

[Term]
id: CHEBI:26191
name: polyol
namespace: chebi_ontology
def: "A compound that contains two or more hydroxy groups." []
subset: 3:STAR
synonym: "polyols" RELATED [chebi]
is_a: CDNO:0000013 ! plant secondary metabolite
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:26195
name: polyphenol
namespace: chebi_ontology
def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." []
subset: 3:STAR
synonym: "polyphenols" RELATED [chebi]
xref: wikipedia.en:Polyphenol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols

[Term]
id: CHEBI:26208
name: polyunsaturated fatty acid
namespace: chebi_ontology
def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." []
subset: 3:STAR
synonym: "polyunsaturated fatty acids" RELATED [chebi]
synonym: "PUFA" RELATED [chebi]
synonym: "PUFAs" RELATED [chebi]
xref: pubmed:14977874 {source="pubmed"}
xref: pubmed:16380690 {source="pubmed"}
xref: pubmed:17891522 {source="pubmed"}
is_a: CHEBI:35366 ! fatty acid

[Term]
id: CHEBI:26267
name: proanthocyanidin
namespace: chebi_ontology
def: "A flavonoid oligomer obtained by the the condensation of two or more units of hydroxyflavans." []
subset: 3:STAR
synonym: "condensed tannins" RELATED [chebi]
synonym: "polyflavonoid tannins" RELATED [chebi]
synonym: "proanthocyanidins" RELATED [chebi]
xref: wikipedia.en:Proanthocyanidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
is_a: CHEBI:78689 ! hydrolysable tannin

[Term]
id: CHEBI:26271
name: proline
namespace: chebi_ontology
def: "An α-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." []
subset: 3:STAR
synonym: "DL-Proline" RELATED [kegg.compound]
synonym: "Hpro" RELATED [iupac]
synonym: "Prolin" RELATED [chebi]
synonym: "prolina" RELATED [chebi]
synonym: "proline" EXACT IUPAC:NAME [IUPAC]
synonym: "proline" RELATED IUPAC:NAME [iupac]
synonym: "proline" RELATED [chebi]
synonym: "pyrrolidine-2-carboxylic acid" RELATED [iupac]
xref: cas:609-36-9 {source="cas"}
xref: gmelin:26927 {source="gmelin"}
xref: kegg.compound:C16435 {source="kegg.compound"}
xref: pubmed:16534801 {source="pubmed"}
xref: pubmed:21400017 {source="pubmed"}
xref: pubmed:21903295 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: pubmed:22280966 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:80809 {source="reaxys"}
xref: wikipedia.en:Proline {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H9NO2" xsd:string
property_value: chemrof:inchi_key_string "ONIBWKKTOPOVIA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" xsd:string
property_value: chemrof:mass "115.132" xsd:decimal
property_value: chemrof:monoisotopic_mass "115.06333" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C1CCCN1" xsd:string

[Term]
id: CHEBI:26377
name: pterocarpans
namespace: chebi_ontology
alt_id: CHEBI:60953
def: "Members of the class of benzofurochromene with a 6a,11a-dihydro-6<em>H</em>-[1]benzofuro[3,2-<em>c</em>]chromene skeleton and its substituted derivatives. They generally bear structural resemblance to isoflavanoids that possess antibiotic activity and are produced by plant tissues in response to infection. They are the 3,4-dihydroderivatives of coumestans." []
subset: 3:STAR
synonym: "isoflavonoid phytoalexin" RELATED [chebi]
synonym: "isoflavonoid phytoalexins" RELATED [chebi]
xref: metacyc.compound:PTEROCARPANS {source="metacyc.compound"}
xref: wikipedia.en:Pterocarpan {source="wikipedia.en"}
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15O2R12" xsd:string
property_value: chemrof:mass "212.159" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.98983" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c2c(c1*)OC(*)(*)C1(*)c3c(*)c(*)c(*)c(*)c3OC21*" xsd:string

[Term]
id: CHEBI:26493
name: quinic acid
namespace: chebi_ontology
def: "A cyclitol carboxylic acid." []
subset: 3:STAR
xref: pubmed:15589483 {source="pubmed"}
xref: pubmed:19952409 {source="pubmed"}
xref: pubmed:23590498 {source="pubmed"}
is_a: CHEBI:64709 ! organic acid

[Term]
id: CHEBI:26543
name: rhamnogalacturonan
namespace: chebi_ontology
subset: 1:STAR
synonym: "rhamnogalacturonans" RELATED [chebi]
is_a: CHEBI:24174 ! galacturonan

[Term]
id: CHEBI:26546
name: rhamnose
namespace: chebi_ontology
def: "A deoxymannose sugar that is the 6-deoxy derivative of hexose." []
subset: 3:STAR
synonym: "ramnose" RELATED [chebi]
xref: pubmed:24211429 {source="pubmed"}
xref: pubmed:24831810 {source="pubmed"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O5" xsd:string
property_value: chemrof:mass "164.157" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.06847" xsd:decimal

[Term]
id: CHEBI:26607
name: saturated fatty acid
namespace: chebi_ontology
def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." []
subset: 3:STAR
synonym: "saturated fatty acid" RELATED [chebi]
synonym: "saturated fatty acids" RELATED [chebi]
synonym: "SFA" RELATED [chebi]
synonym: "SFAs" RELATED [chebi]
xref: pubmed:16492686 {source="pubmed"}
xref: pubmed:19763019 {source="pubmed"}
xref: pubmed:20237329 {source="pubmed"}
is_a: CHEBI:35366 ! fatty acid

[Term]
id: CHEBI:26658
name: sesquiterpenoid
namespace: chebi_ontology
def: "Any terpenoid derived from a sesquiterpene. The term includes compounds in which the C15 skeleton of the parent sesquiterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." []
subset: 3:STAR
synonym: "sesquiterpenoides" RELATED [chebi]
synonym: "sesquiterpenoids" RELATED [chebi]
xref: lipidmaps_class:LMPR0103 {source="lipidmaps_class"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:26660
name: sesterterpenoid
namespace: chebi_ontology
alt_id: CHEBI:53180
def: "Any terpenoid derived from a sesterterpene. The term includes compounds in which the C25 skeleton of the parent sesterterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." []
subset: 3:STAR
synonym: "C25 terpenoid" RELATED [chebi]
synonym: "C25 terpenoids" RELATED [chebi]
synonym: "sesterpenoids" RELATED [chebi]
synonym: "sesterterpenoids" RELATED [chebi]
xref: lipidmaps_class:LMPR0105 {source="lipidmaps_class"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:26667
name: sialic acid
namespace: chebi_ontology
def: "Any of the <em>N</em>-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." []
subset: 3:STAR
synonym: "acide sialique" RELATED [chebi]
synonym: "acides sialique" RELATED [chebi]
synonym: "sialic acids" RELATED [chebi]
synonym: "Sialsaeure" RELATED [chebi]
synonym: "Sialsaeuren" RELATED [chebi]
xref: wikipedia.en:Sialic_acid {source="wikipedia.en"}
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:26709
name: sodium hydrogensulfite
namespace: chebi_ontology
def: "An inorganic sodium salt having hydrogensulfite as the counterion." []
subset: 3:STAR
synonym: "E 222" RELATED [chebi]
synonym: "E222" RELATED [chebi]
synonym: "hydrogen sulfite sodium" RELATED [chebi]
synonym: "NaHSO3" RELATED [iupac]
synonym: "NaHSO3" RELATED [chebi]
synonym: "Natriumbisulfit" RELATED [chebi]
synonym: "Natriumhydrogensulfit" RELATED [chebi]
synonym: "primaeres Natriumsulfit" RELATED [chebi]
synonym: "saures Natriumsulfit" RELATED [chebi]
synonym: "sodium bisulfite" RELATED [chemidplus]
synonym: "sodium bisulphite" RELATED [chemidplus]
synonym: "sodium hydrogen sulfite" RELATED [chemidplus]
synonym: "sodium hydrogensulfite" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium hydrogensulfite" RELATED IUPAC:NAME [iupac]
synonym: "sulfurous acid monosodium salt" RELATED [chebi]
synonym: "sulfurous acid sodium salt" RELATED [chebi]
synonym: "sulfurous acid, monosodium salt" RELATED [chebi]
synonym: "sulfurous acid, sodium salt (1:1)" RELATED [chebi]
xref: agr:IND605265115 {source="agr"}
xref: cas:7631-90-5 {source="cas"}
xref: drugbank:DB14015 {source="drugbank"}
xref: foodb.food:FDB015420 {source="foodb.food"}
xref: gmelin:22395 {source="gmelin"}
xref: kegg.drug:D02059 {source="kegg.drug"}
xref: pubmed:27905861 {source="pubmed"}
xref: pubmed:30429859 {source="pubmed"}
xref: pubmed:32714086 {source="pubmed"}
xref: pubmed:32785935 {source="pubmed"}
xref: pubmed:35114314 {source="pubmed"}
xref: pubmed:36440381 {source="pubmed"}
xref: wikipedia.en:Sodium_bisulfite {source="wikipedia.en"}
is_a: CHEBI:32149 ! sodium sulfate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "HO3S.Na" xsd:string
property_value: chemrof:inchi_key_string "DWAQJAXMDSEUJJ-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" xsd:string
property_value: chemrof:mass "104.062" xsd:decimal
property_value: chemrof:monoisotopic_mass "103.95441" xsd:decimal
property_value: chemrof:smiles_string "O=S([O-])O.[Na+]" xsd:string

[Term]
id: CHEBI:26710
name: sodium chloride
namespace: chebi_ontology
def: "An inorganic chloride salt having sodium(1+) as the counterion." []
subset: 3:STAR
synonym: "chlorure de sodium" RELATED [chebi]
synonym: "cloruro sodico" RELATED [chebi]
synonym: "common salt" RELATED [chemidplus]
synonym: "halite" RELATED [nist]
synonym: "Kochsalz" RELATED [chebi]
synonym: "NaCl" RELATED [iupac]
synonym: "natrii chloridum" RELATED [chebi]
synonym: "Natriumchlorid" RELATED [nist]
synonym: "rock salt" RELATED [chemidplus]
synonym: "salt" RELATED [chemidplus]
synonym: "sodium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium chloride" RELATED [chebi]
synonym: "sodium chloride" RELATED IUPAC:NAME [iupac]
synonym: "table salt" RELATED [chemidplus]
xref: cas:7647-14-5 {source="cas"}
xref: gmelin:13673 {source="gmelin"}
xref: kegg.compound:C13563 {source="kegg.compound"}
xref: kegg.drug:D02056 {source="kegg.drug"}
xref: metacyc.compound:NACL {source="metacyc.compound"}
xref: ppdb:595 {source="ppdb"}
xref: reaxys:3534976 {source="reaxys"}
xref: wikipedia.en:Sodium_Chloride {source="wikipedia.en"}
is_a: CHEBI:24866 ! salt
is_a: CHEBI:36093 ! inorganic chloride
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cl.Na" xsd:string
property_value: chemrof:inchi_key_string "FAPWRFPIFSIZLT-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClH.Na/h1H;/q;+1/p-1" xsd:string
property_value: chemrof:mass "58.443" xsd:decimal
property_value: chemrof:monoisotopic_mass "57.95862" xsd:decimal
property_value: chemrof:smiles_string "[Cl-].[Na+]" xsd:string

[Term]
id: CHEBI:26775
name: stilbene
namespace: chebi_ontology
subset: 3:STAR
synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [nist]
synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [chemidplus]
synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [chemidplus]
synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC:NAME [IUPAC]
synonym: "1,1'-(ethene-1,2-diyl)dibenzene" RELATED IUPAC:NAME [iupac]
synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [chebi]
synonym: "1,2-diphenylethylene" RELATED [nist]
synonym: "alpha,beta-diphenylethylene" RELATED [nist]
synonym: "stilbene" RELATED [chemidplus]
xref: beilstein:1904445 {source="beilstein"}
xref: cas:588-59-0 {source="cas"}
xref: gmelin:67845 {source="gmelin"}
xref: wikipedia.en:Stilbene {source="wikipedia.en"}
is_a: CDNO:0000013 ! plant secondary metabolite
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H12" xsd:string
property_value: chemrof:inchi_key_string "PJANXHGTPQOBST-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" xsd:string
property_value: chemrof:mass "180.25" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.0939" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=C([H])c1ccccc1)c1ccccc1" xsd:string

[Term]
id: CHEBI:26776
name: stilbenoid
namespace: chebi_ontology
def: "Any olefinic compound characterised by a 1,2-diphenylethylene backbone." []
subset: 3:STAR
synonym: "stilbenes" RELATED [chebi]
synonym: "stilbenoids" RELATED [chebi]
is_a: CHEBI:26775 ! stilbene

[Term]
id: CHEBI:26848
name: tannin
namespace: chebi_ontology
def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." []
subset: 3:STAR
synonym: "tannins" RELATED [chebi]
xref: wikipedia.en:Tannin {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol

[Term]
id: CHEBI:26849
name: DL-tartaric acid
name: tartaric acid
namespace: chebi_ontology
def: "A racemate comprising equimolar amounts of <small>D</small>- and <small>L</small>-tartaric acid." []
subset: 3:STAR
synonym: "(+-)-2,3-dihydroxybutanedioic acid" RELATED [chebi]
synonym: "(+-)-tartaric acid" RELATED [chebi]
synonym: "(2RS,3RS)-tartaric acid" RELATED [chemidplus]
synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [nist]
synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [chemidplus]
synonym: "acide tartrique" RELATED [chebi]
synonym: "acido tartarico" RELATED [chebi]
synonym: "DL-2,3-dihydroxybutanedioic acid" RELATED [chebi]
synonym: "DL-tartaric acid" RELATED [chemidplus]
synonym: "dl-tartaric acid" RELATED [nist]
synonym: "para-Weinsaeure" RELATED [chebi]
synonym: "paratartaric acid" RELATED [nist]
synonym: "rac-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "rac-(2R,3R)-2,3-dihydroxybutanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "racemic acid" RELATED [chemidplus]
synonym: "racemic tartaric acid" RELATED [chemidplus]
synonym: "racemische Weinsaeure" RELATED [chebi]
synonym: "resolvable tartaric acid" RELATED [nist]
synonym: "Traubensaeure" RELATED [chemidplus]
synonym: "uvic acid" RELATED [chemidplus]
synonym: "Vogesensaeure" RELATED [chebi]
xref: cas:133-37-9 {source="cas"}
xref: gmelin:82691 {source="gmelin"}
xref: pubmed:24507823 {source="pubmed"}
xref: pubmed:24556732 {source="pubmed"}
xref: pubmed:32132279 {source="pubmed"}
xref: reaxys:510169 {source="reaxys"}
xref: wikipedia.en:Racemic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H6O6" xsd:string
property_value: chemrof:mass "150.086" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.01644" xsd:decimal

[Term]
id: CHEBI:26873
name: terpenoid
namespace: chebi_ontology
def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." []
subset: 3:STAR
synonym: "Terpenoid" RELATED [chebi]
synonym: "terpenoide" RELATED [iupac]
synonym: "terpenoides" RELATED [iupac]
synonym: "terpenoids" EXACT IUPAC:NAME [IUPAC]
synonym: "terpenoids" RELATED IUPAC:NAME [iupac]
xref: wikipedia.en:Terpenoid {source="wikipedia.en"}
is_a: CHEBI:24913 ! isoprenoid
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:26935
name: tetraterpenoid
namespace: chebi_ontology
def: "Any terpenoid derived from a tetraterpene. The term includes compounds in which the C40 skeleton of the parent tetraterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." []
subset: 3:STAR
synonym: "C40 isoprenoids" RELATED [lipidmaps]
synonym: "tetraterpenoides" RELATED [chebi]
synonym: "tetraterpenoids" EXACT IUPAC:NAME [IUPAC]
synonym: "tetraterpenoids" RELATED IUPAC:NAME [iupac]
xref: lipidmaps_class:LMPR0107 {source="lipidmaps_class"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:26948
name: vitamin B1
namespace: chebi_ontology
def: "Any member of the group of 1,3-thiazolium cations that exhibit biological activity against vitamin B<small><sub>1</sub></small> deficiency in animals. Symptoms of vitamin B<small><sub>1</sub></small> deficiency include constipation, loss of apetite, fatigue, nausea, delirium, blurry vision and muscle weakness. Severe vitamin B<small><sub>1</sub></small> deficiency can also lead to a disease known as <a href=\"https://en.wikipedia.org/wiki/Thiamine_deficiency\" target=\"_blank\">beriberi</a>. Vitamin B<small><sub>1</sub></small> consists of the vitamer thiamin and its acid, aldehyde and phosphorylated derivatives (and their corresponding ionized, salt and hydrate forms)." []
subset: 3:STAR
synonym: "thiamine" RELATED [chebi]
synonym: "thiamines" RELATED [chebi]
synonym: "thiamins" RELATED [chebi]
synonym: "vitamin B1" RELATED [chebi]
synonym: "vitamin B1 vitamer" RELATED [chebi]
synonym: "vitamin B1 vitamers" RELATED [chebi]
synonym: "vitamins B1" RELATED [chebi]
xref: pubmed:28859374 {source="pubmed"}
xref: pubmed:32554808 {source="pubmed"}
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:26986
name: threonine
namespace: chebi_ontology
def: "An α-amino acid in which one of the hydrogens attached to the α-carbon of glycine is substituted by a 1-hydroxyethyl group." []
subset: 3:STAR
synonym: "Threonin" RELATED [chebi]
synonym: "threonine" EXACT IUPAC:NAME [IUPAC]
synonym: "threonine" RELATED IUPAC:NAME [iupac]
xref: beilstein:8204750 {source="beilstein"}
xref: cas:80-68-2 {source="cas"}
xref: pubmed:11379295 {source="pubmed"}
xref: pubmed:15221503 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: wikipedia.en:Threonine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H9NO3" xsd:string
property_value: chemrof:mass "119.119" xsd:decimal
property_value: chemrof:monoisotopic_mass "119.05824" xsd:decimal

[Term]
id: CHEBI:27013
name: tocopherol
namespace: chebi_ontology
def: "A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as α-, β-, γ-, and δ-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with <i>R</i>,<i>R</i>,<i>R</i> configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain." []
subset: 3:STAR
synonym: "Methyltocols" RELATED [chemidplus]
synonym: "tocoferol" RELATED [chebi]
synonym: "tocoferoles" RELATED [chebi]
synonym: "Tocopherol" RELATED [chemidplus]
synonym: "tocopherol" RELATED [chebi]
synonym: "Tocopherols" RELATED [chemidplus]
synonym: "tocopherols" RELATED [chebi]
xref: cas:1406-66-2 {source="cas"}
xref: wikipedia.en:Tocopherol {source="wikipedia.en"}
is_a: CHEBI:33234 ! vitamin E

[Term]
id: CHEBI:27082
name: trehalose
namespace: chebi_ontology
def: "A disaccharide formed by a (1↔1)-glycosidic bond between two units of <small>D</small>-glucose." []
subset: 3:STAR
is_a: CHEBI:36233 ! disaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "HDTRYLNUVZCQOY-MFAKQEFJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,2,1/[a2122h-1x_1-5]/1-1/a1-b1" xsd:string

[Term]
id: CHEBI:27266
name: valine
namespace: chebi_ontology
def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the α-carbon is substituted by an isopropyl group." []
subset: 3:STAR
synonym: "2-amino-3-methylbutanoic acid" RELATED [iupac]
synonym: "DL-valine" RELATED [chebi]
synonym: "Hval" RELATED [iupac]
synonym: "Valin" RELATED [chebi]
synonym: "valina" RELATED [chebi]
synonym: "valine" EXACT IUPAC:NAME [IUPAC]
synonym: "valine" RELATED IUPAC:NAME [iupac]
xref: cas:516-06-3 {source="cas"}
xref: gmelin:49877 {source="gmelin"}
xref: kegg.compound:C16436 {source="kegg.compound"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:506689 {source="reaxys"}
xref: wikipedia.en:Valine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H11NO2" xsd:string
property_value: chemrof:inchi_key_string "KZSNJWFQEVHDMF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" xsd:string
property_value: chemrof:mass "117.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "117.07898" xsd:decimal
property_value: chemrof:smiles_string "CC(C)C(N)C(=O)O" xsd:string

[Term]
id: CHEBI:27295
name: violaxanthin
namespace: chebi_ontology
def: "An epoxycarotenol that is 5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-β,β-carotene substituted by hydroxy groups at positions 3 and 3'. It is the naturally occurring xanthophyll pigment found in a variety of plants." []
subset: 3:STAR
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O4" xsd:string
property_value: chemrof:mass "600.872" xsd:decimal
property_value: chemrof:monoisotopic_mass "600.41786" xsd:decimal

[Term]
id: CHEBI:27300
name: vitamin D
namespace: chebi_ontology
def: "Any member of a group of fat-soluble hydroxy seco-steroids that exhibit biological activity against vitamin D deficiency. Vitamin D  can be obtained from sun exposure, food and supplements and is biologically inactive and converted into the biologically active calcitriol via double hydroxylation in the body." []
subset: 3:STAR
synonym: "D vitamins" RELATED [chebi]
synonym: "vitamin D vitamer" RELATED [chebi]
synonym: "vitamin D vitamers" RELATED [chebi]
synonym: "vitamin Ds" RELATED [chebi]
synonym: "vitamins D" RELATED [chebi]
xref: metacyc.compound:Vitamin-D {source="metacyc.compound"}
xref: wikipedia.en:Vitamin_D {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)

[Term]
id: CHEBI:27306
name: vitamin B6
namespace: chebi_ontology
def: "Any member of the group of pyridines that exhibit biological activity against vitamin B<small><sub>6</sub></small> deficiency. Vitamin B<small><sub>6</sub></small> deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B<small><sub>6</sub></small> consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms)." []
subset: 3:STAR
synonym: "vitamin B-6" RELATED [jcbn]
synonym: "Vitamin B6" RELATED [chebi]
synonym: "vitamin B6 vitamer" RELATED [chebi]
synonym: "vitamin B6 vitamers" RELATED [chebi]
synonym: "vitamina B6" RELATED [chebi]
synonym: "vitamine B6" RELATED [chebi]
synonym: "vitamins B6" RELATED [chebi]
is_a: CHEBI:75769 ! B vitamin

[Term]
id: CHEBI:27314
name: water-soluble vitamin (role)
namespace: chebi_ontology
def: "Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine." []
subset: 3:STAR
synonym: "wasserloesliche Vitamine" RELATED [chebi]
synonym: "water-soluble vitamin" RELATED [chebi]
synonym: "water-soluble vitamins" RELATED [chebi]
is_a: CHEBI:33229 ! vitamin (role)

[Term]
id: CHEBI:27325
name: xanthophyll
namespace: chebi_ontology
def: "A subclass of carotenoids consisting of the oxygenated carotenes." []
subset: 3:STAR
synonym: "xanthophylls" EXACT IUPAC:NAME [IUPAC]
synonym: "xanthophylls" RELATED [chebi]
synonym: "xanthophylls" RELATED IUPAC:NAME [iupac]
xref: drugbank:DB00137 {source="drugbank"}
is_a: CHEBI:23044 ! carotenoid

[Term]
id: CHEBI:27408
name: avenacin A-1
namespace: chebi_ontology
alt_id: CHEBI:22677
alt_id: CHEBI:2935
subset: 3:STAR
synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC:NAME [IUPAC]
synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" RELATED IUPAC:NAME [iupac]
synonym: "Avenacin A-1" RELATED [kegg.compound]
xref: cas:90547-90-3 {source="cas"}
xref: kegg.compound:C08926 {source="kegg.compound"}
xref: knapsack:C00003502 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C55H83NO21" xsd:string
property_value: chemrof:inchi_key_string "SYXUBXTYGFJFEH-PFTGTSLFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" xsd:string
property_value: chemrof:mass "1094.255" xsd:decimal
property_value: chemrof:monoisotopic_mass "1093.54576" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12C[C@@](C)(C=O)[C@@H](OC(=O)c3ccccc3NC)C[C@]1(C)[C@@H](O)C[C@@]1(C)[C@]3(C)CC[C@]4([H])[C@](C)(CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CO)[C@@]3([H])C[C@H]3O[C@@]321" xsd:string

[Term]
id: CHEBI:27432
name: alpha-linolenic acid
namespace: chebi_ontology
alt_id: CHEBI:10298
alt_id: CHEBI:22462
alt_id: CHEBI:43891
def: "A linolenic acid with <i>cis</i>-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect." []
subset: 3:STAR
synonym: "(9,12,15)-linolenic acid" RELATED [iubmb]
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [kegg.compound]
synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [nist]
synonym: "9,12,15-Octadecatrienoic acid" RELATED [kegg.compound]
synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [chemidplus]
synonym: "ALA" RELATED [chebi]
synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [nist]
synonym: "ALPHA-LINOLENIC ACID" RELATED [pdb-ccd]
synonym: "alpha-Linolenic acid" RELATED [kegg.compound]
synonym: "alpha-linolenic acid" RELATED [nist]
synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [nist]
synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [chemidplus]
synonym: "linolenic acid" RELATED [chebi]
xref: cas:463-40-1 {source="cas"}
xref: drugbank:DB00132 {source="drugbank"}
xref: drugcentral:4618 {source="drugcentral"}
xref: gmelin:57558 {source="gmelin"}
xref: hmdb:HMDB0001388 {source="hmdb"}
xref: kegg.compound:C06427 {source="kegg.compound"}
xref: knapsack:C00007247 {source="knapsack"}
xref: lipidmaps:LMFA01030152 {source="lipidmaps"}
xref: metacyc.compound:LINOLENIC_ACID {source="metacyc.compound"}
xref: pdb-ccd:LNL {source="pdb-ccd"}
xref: pubmed:10232625 {source="pubmed"}
xref: pubmed:11304127 {source="pubmed"}
xref: pubmed:19269799 {source="pubmed"}
xref: pubmed:24320056 {source="pubmed"}
xref: pubmed:24639012 {source="pubmed"}
xref: pubmed:24855655 {source="pubmed"}
xref: reaxys:1727693 {source="reaxys"}
xref: wikipedia.en:Alpha-Linolenic_acid {source="wikipedia.en"}
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H30O2" xsd:string
property_value: chemrof:inchi_key_string "DTOSIQBPPRVQHS-PDBXOOCHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" xsd:string
property_value: chemrof:mass "278.436" xsd:decimal
property_value: chemrof:monoisotopic_mass "278.22458" xsd:decimal
property_value: chemrof:smiles_string "CC/C=CC/C=CC/C=CCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:27448
name: lutein 5,6-epoxide
is_a: CHEBI:27325 ! xanthophyll

[Term]
id: CHEBI:27470
name: folic acid
namespace: chebi_ontology
alt_id: CHEBI:24075
alt_id: CHEBI:42610
alt_id: CHEBI:5140
alt_id: CHEBI:569217
def: "An <em>N</em>-acyl-amino acid that is a form of the water-soluble vitamin B<small><sub>9</sub></small>. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." []
subset: 3:STAR
synonym: "(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioic acid" RELATED [iupac]
synonym: "Acfol" RELATED BRAND:NAME [chemidplus]
synonym: "acide folique" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "acido folico" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "acidum folicum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "b9 folate" RELATED []
synonym: "Folate" RELATED [kegg.compound]
synonym: "folic acid" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Folicet" RELATED BRAND:NAME [kegg.drug]
synonym: "Folsaeure" RELATED [chebi]
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" RELATED IUPAC:NAME [iupac]
synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [pdb-ccd]
synonym: "N-pteroyl-L-glutamic acid" RELATED [chebi]
synonym: "PGA" RELATED [nist]
synonym: "PteGlu" RELATED [nist]
synonym: "pteroyl-L-glutamic acid" RELATED [chemidplus]
synonym: "pteroyl-L-monoglutamic acid" RELATED [chemidplus]
synonym: "pteroylglutamic acid" RELATED [kegg.compound]
synonym: "pteroylmonoglutamic acid" RELATED [chemidplus]
synonym: "vitamin B11" RELATED [chemidplus]
synonym: "vitamin B9" RELATED [chemidplus]
synonym: "vitamin Bc" RELATED [chemidplus]
synonym: "vitamin Be" RELATED [chemidplus]
synonym: "vitamin M" RELATED [chemidplus]
xref: agr:IND606960789 {source="agr"}
xref: cas:59-30-3 {source="cas"}
xref: chemspider:5815 {source="chemspider"}
xref: drugbank:DB00158 {source="drugbank"}
xref: drugcentral:1231 {source="drugcentral"}
xref: foodb.food:FDB014504 {source="foodb.food"}
xref: hmdb:HMDB0000121 {source="hmdb"}
xref: kegg.compound:C00504 {source="kegg.compound"}
xref: kegg.drug:D00070 {source="kegg.drug"}
xref: knapsack:C00001539 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5355 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-12826 {source="metacyc.compound"}
xref: pdb-ccd:FOL {source="pdb-ccd"}
xref: pubmed:10138938 {source="pubmed"}
xref: pubmed:10897644 {source="pubmed"}
xref: pubmed:10958818 {source="pubmed"}
xref: pubmed:11261364 {source="pubmed"}
xref: pubmed:11451208 {source="pubmed"}
xref: pubmed:11959400 {source="pubmed"}
xref: pubmed:14387833 {source="pubmed"}
xref: pubmed:15321809 {source="pubmed"}
xref: pubmed:15523939 {source="pubmed"}
xref: pubmed:15754725 {source="pubmed"}
xref: pubmed:15797531 {source="pubmed"}
xref: pubmed:15797685 {source="pubmed"}
xref: pubmed:15831910 {source="pubmed"}
xref: pubmed:15990733 {source="pubmed"}
xref: pubmed:16093404 {source="pubmed"}
xref: pubmed:16277678 {source="pubmed"}
xref: pubmed:16380297 {source="pubmed"}
xref: pubmed:16871332 {source="pubmed"}
xref: pubmed:17784727 {source="pubmed"}
xref: pubmed:18788725 {source="pubmed"}
xref: pubmed:19121630 {source="pubmed"}
xref: pubmed:19335717 {source="pubmed"}
xref: pubmed:19355913 {source="pubmed"}
xref: pubmed:24650098 {source="pubmed"}
xref: pubmed:33624660 {source="pubmed"}
xref: pubmed:33965562 {source="pubmed"}
xref: pubmed:33968971 {source="pubmed"}
xref: pubmed:34207319 {source="pubmed"}
xref: pubmed:34219855 {source="pubmed"}
xref: pubmed:7738698 {source="pubmed"}
xref: pubmed:8235383 {source="pubmed"}
xref: pubmed:9040515 {source="pubmed"}
xref: pubmed:9420019 {source="pubmed"}
xref: pubmed:9565830 {source="pubmed"}
xref: pubmed:9683174 {source="pubmed"}
xref: pubmed:9781393 {source="pubmed"}
xref: pubmed:9808640 {source="pubmed"}
xref: pubmed:9808641 {source="pubmed"}
xref: reaxys:100781 {source="reaxys"}
xref: wikipedia.en:Folic_Acid {source="wikipedia.en"}
is_a: CHEBI:176842 ! vitamin B9
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H19N7O6" xsd:string
property_value: chemrof:inchi_key_string "OVBPIULPVIDEAO-LBPRGKRZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" xsd:string
property_value: chemrof:mass "441.404" xsd:decimal
property_value: chemrof:monoisotopic_mass "441.13968" xsd:decimal
property_value: chemrof:smiles_string "Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1" xsd:string

[Term]
id: CHEBI:27475
name: cyanidin 3-O-beta-D-galactoside
namespace: chebi_ontology
alt_id: CHEBI:23428
alt_id: CHEBI:3973
def: "An anthocyanin cation that is cyanidin(1+) carrying a single β-<small>D</small>-galactosyl substituent at position 3." []
subset: 3:STAR
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" RELATED IUPAC:NAME [iupac]
synonym: "Cyanidin 3-O-galactoside" RELATED [kegg.compound]
xref: kegg.compound:C08647 {source="kegg.compound"}
xref: knapsack:C00006652 {source="knapsack"}
xref: pubmed:19351112 {source="pubmed"}
xref: pubmed:21302942 {source="pubmed"}
xref: pubmed:22739086 {source="pubmed"}
xref: pubmed:23215441 {source="pubmed"}
xref: reaxys:3920159 {source="reaxys"}
is_a: CHEBI:38695 ! anthocyanidin
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H21O11" xsd:string
property_value: chemrof:inchi_key_string "RKWHWFONKJEUEF-WVXKDWSHSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "449.388" xsd:decimal
property_value: chemrof:monoisotopic_mass "449.10784" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:27479
name: 2'-hydroxydaidzein
namespace: chebi_ontology
alt_id: CHEBI:11399
alt_id: CHEBI:19266
alt_id: CHEBI:841
def: "A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'." []
subset: 3:STAR
synonym: "2',4',7-trihydroxyisoflavone" RELATED [chebi]
synonym: "2'-Hydroxydaidzein" RELATED [kegg.compound]
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [chemidplus]
xref: cas:7678-85-5 {source="cas"}
xref: hmdb:HMDB0029372 {source="hmdb"}
xref: kegg.compound:C02495 {source="kegg.compound"}
xref: knapsack:C00009383 {source="knapsack"}
xref: lipidmaps:LMPK12050083 {source="lipidmaps"}
xref: metacyc.compound:2-HYDROXYDAIDZEIN {source="metacyc.compound"}
xref: pubmed:15013012 {source="pubmed"}
xref: pubmed:2306102 {source="pubmed"}
xref: pubmed:9790908 {source="pubmed"}
xref: reaxys:1256280 {source="reaxys"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "ZCTNPCRBEWXCGP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12" xsd:string

[Term]
id: CHEBI:27510
name: umbelliferone
namespace: chebi_ontology
alt_id: CHEBI:27187
alt_id: CHEBI:27188
alt_id: CHEBI:9858
def: "A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7." []
subset: 3:STAR
synonym: "7-hydroxy-2H-1-benzopyran-2-one" RELATED [nist]
synonym: "7-hydroxy-2H-chromen-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-2H-chromen-2-one" RELATED IUPAC:NAME [iupac]
synonym: "7-Hydroxycoumarin" RELATED [kegg.compound]
synonym: "beta-umbelliferone" RELATED [nist]
synonym: "hydrangin" RELATED [chemidplus]
synonym: "skimmetin" RELATED [chemidplus]
synonym: "Umbelliferone" RELATED [kegg.compound]
synonym: "umbelliferone" RELATED [uniprot_ft]
xref: beilstein:127683 {source="beilstein"}
xref: cas:93-35-6 {source="cas"}
xref: gmelin:1220112 {source="gmelin"}
xref: kegg.compound:C09315 {source="kegg.compound"}
xref: knapsack:C00002503 {source="knapsack"}
xref: lincs.smallmolecule:LSM-3960 {source="lincs.smallmolecule"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H6O3" xsd:string
property_value: chemrof:inchi_key_string "ORHBXUUXSCNDEV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" xsd:string
property_value: chemrof:mass "162.144" xsd:decimal
property_value: chemrof:monoisotopic_mass "162.03169" xsd:decimal
property_value: chemrof:smiles_string "O=c1ccc2ccc(O)cc2o1" xsd:string

[Term]
id: CHEBI:27514
name: genistein 7-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:24205
alt_id: CHEBI:5303
subset: 3:STAR
synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [chemidplus]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Genistein 7-glucoside" RELATED [chebi]
synonym: "Genistein 7-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Genisteol 7-monoglucoside" RELATED [chemidplus]
synonym: "Genistin" RELATED [kegg.compound]
synonym: "genistin" EXACT []
synonym: "Genistine" RELATED [chemidplus]
synonym: "Genistoside" RELATED [chemidplus]
xref: cas:529-59-9 {source="cas"}
xref: foodb.food:FDB012221 {source="foodb.food"}
xref: hmdb:HMDB0033988 {source="hmdb"}
xref: kegg.compound:C09126 {source="kegg.compound"}
xref: knapsack:C00002528 {source="knapsack"}
xref: lipidmaps:LMPK12050166 {source="lipidmaps"}
xref: metacyc.compound:CPD-3421 {source="metacyc.compound"}
xref: pubmed:23435915 {source="pubmed"}
xref: pubmed:27087823 {source="pubmed"}
xref: pubmed:30049985 {source="pubmed"}
xref: pubmed:31720546 {source="pubmed"}
xref: pubmed:32253713 {source="pubmed"}
xref: pubmed:32349444 {source="pubmed"}
xref: pubmed:33075375 {source="pubmed"}
xref: pubmed:36336175 {source="pubmed"}
xref: pubmed:36746262 {source="pubmed"}
xref: pubmed:36903488 {source="pubmed"}
xref: pubmed:38409838 {source="pubmed"}
xref: pubmed:38617546 {source="pubmed"}
xref: pubmed:39444613 {source="pubmed"}
xref: pubmed:39641093 {source="pubmed"}
xref: wikipedia.en:Genistin {source="wikipedia.en"}
is_a: CHEBI:28088 ! genistein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O10" xsd:string
property_value: chemrof:inchi_key_string "ZCOLJUOHXJRHDI-CMWLGVBASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "432.381" xsd:decimal
property_value: chemrof:monoisotopic_mass "432.10565" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12" xsd:string

[Term]
id: CHEBI:27547
name: zeaxanthin
namespace: chebi_ontology
alt_id: CHEBI:10108
alt_id: CHEBI:27361
subset: 3:STAR
synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" RELATED IUPAC:NAME [iupac]
synonym: "(3R,3'R)-dihydroxy-beta,beta-carotene" RELATED [chebi]
synonym: "all-trans-beta-carotene-3,3'-diol" RELATED [chebi]
synonym: "all-trans-zeaxanthin" RELATED [uniprot_ft]
synonym: "anchovyxanthin" RELATED [chebi]
synonym: "beta,beta-carotene-3,3'-diol" RELATED [chebi]
synonym: "Zeaxanthin" RELATED [kegg.compound]
xref: beilstein:2068416 {source="beilstein"}
xref: cas:144-68-3 {source="cas"}
xref: kegg.compound:C06098 {source="kegg.compound"}
xref: knapsack:C00000931 {source="knapsack"}
xref: lipidmaps:LMPR01070261 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-130 {source="metacyc.compound"}
xref: wikipedia.en:Zeaxanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O2" xsd:string
property_value: chemrof:inchi_key_string "JKQXZKUSFCKOGQ-QAYBQHTQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" xsd:string
property_value: chemrof:mass "568.886" xsd:decimal
property_value: chemrof:monoisotopic_mass "568.42803" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1" xsd:string

[Term]
id: CHEBI:27552
name: 4'-methoxy-5,7-dihydroxyflavanone
namespace: chebi_ontology
alt_id: CHEBI:1733
alt_id: CHEBI:20258
def: "A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2<i>S</i> stereoisomer)." []
subset: 3:STAR
synonym: "(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-naringenin 4'-methyl ether" RELATED [uniprot_ft]
synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "4'-Methylnaringenin" RELATED [kegg.compound]
synonym: "Isosakuranetin" RELATED [kegg.compound]
synonym: "naringenin 4'-methyl ether" RELATED [chebi]
xref: cas:480-43-3 {source="cas"}
xref: kegg.compound:C05334 {source="kegg.compound"}
xref: knapsack:C00000973 {source="knapsack"}
xref: lipidmaps:LMPK12140355 {source="lipidmaps"}
xref: pubmed:17401997 {source="pubmed"}
xref: pubmed:17880032 {source="pubmed"}
xref: pubmed:21384439 {source="pubmed"}
xref: pubmed:21864313 {source="pubmed"}
xref: reaxys:91627 {source="reaxys"}
xref: wikipedia.en:Isosakuranetin {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H14O5" xsd:string
property_value: chemrof:inchi_key_string "HMUJXQRRKBLVOO-AWEZNQCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" xsd:string
property_value: chemrof:mass "286.283" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.08412" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1" xsd:string

[Term]
id: CHEBI:27566
name: 6-prenylnaringenin
namespace: chebi_ontology
alt_id: CHEBI:20756
alt_id: CHEBI:2234
def: "A trihydroxyflavanone having a structure of naringenin prenylated at C-6." []
subset: 3:STAR
synonym: "(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "sophoraflavanone B" RELATED [chebi]
xref: cas:68236-13-5 {source="cas"}
xref: knapsack:C00000997 {source="knapsack"}
xref: pubmed:30031654 {source="pubmed"}
xref: reaxys:6233280 {source="reaxys"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O5" xsd:string
property_value: chemrof:inchi_key_string "YHWNASRGLKJRJJ-KRWDZBQOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1" xsd:string
property_value: chemrof:mass "340.375" xsd:decimal
property_value: chemrof:monoisotopic_mass "340.13107" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2" xsd:string

[Term]
id: CHEBI:27570
name: histidine
namespace: chebi_ontology
alt_id: CHEBI:24598
alt_id: CHEBI:43118
alt_id: CHEBI:5733
def: "An α-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1<em>H</em>-imidazol-4-yl group at position 3." []
subset: 3:STAR
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [kegg.compound]
synonym: "DL-Histidine" RELATED [kegg.compound]
synonym: "Histidin" RELATED [chebi]
synonym: "histidina" RELATED [chebi]
synonym: "Histidine" EXACT [KEGG_COMPOUND]
synonym: "Histidine" RELATED [kegg.compound]
synonym: "histidine" EXACT IUPAC:NAME [IUPAC]
synonym: "histidine" RELATED IUPAC:NAME [iupac]
xref: cas:4998-57-6 {source="cas"}
xref: gmelin:3656 {source="gmelin"}
xref: kegg.compound:C00768 {source="kegg.compound"}
xref: knapsack:C00001363 {source="knapsack"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:29286160 {source="pubmed"}
xref: reaxys:84087 {source="reaxys"}
xref: wikipedia.en:Histidine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H9N3O2" xsd:string
property_value: chemrof:inchi_key_string "HNDVDQJCIGZPNO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" xsd:string
property_value: chemrof:mass "155.157" xsd:decimal
property_value: chemrof:monoisotopic_mass "155.06948" xsd:decimal
property_value: chemrof:smiles_string "NC(Cc1cncn1)C(=O)O" xsd:string

[Term]
id: CHEBI:27587
name: garbanzol
namespace: chebi_ontology
alt_id: CHEBI:24200
alt_id: CHEBI:5275
def: "A member of the class of dihydroflavonols that is (2<i>S</i>)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'." []
subset: 3:STAR
synonym: "(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3,7,4'-Trihydroxyflavanone" RELATED [kegg.compound]
synonym: "Garbanzol" RELATED [kegg.compound]
xref: cas:1226-22-8 {source="cas"}
xref: kegg.compound:C09751 {source="kegg.compound"}
xref: knapsack:C00000964 {source="knapsack"}
xref: pubmed:14698512 {source="pubmed"}
xref: reaxys:11287140 {source="reaxys"}
xref: wikipedia.en:Garbanzol {source="wikipedia.en"}
is_a: CHEBI:24697 ! hydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O5" xsd:string
property_value: chemrof:inchi_key_string "VRTGGIJPIYOHGT-LSDHHAIUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1" xsd:string
property_value: chemrof:mass "272.256" xsd:decimal
property_value: chemrof:monoisotopic_mass "272.06847" xsd:decimal
property_value: chemrof:smiles_string "O=C1c2ccc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O" xsd:string

[Term]
id: CHEBI:27589
name: procyanidin B4
namespace: chebi_ontology
alt_id: CHEBI:26268
alt_id: CHEBI:8447
def: "A proanthocyanidin obtained by the condensation of (−)-epicatechin and (+)-catechin units." []
subset: 3:STAR
synonym: "(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "catechin-(4alpha->8)-epicatechin" RELATED [chebi]
synonym: "Procyanidin B4" RELATED [kegg.compound]
xref: cas:29106-51-2 {source="cas"}
xref: hmdb:HMDB0013690 {source="hmdb"}
xref: kegg.compound:C10238 {source="kegg.compound"}
xref: knapsack:C00002935 {source="knapsack"}
xref: lipidmaps:LMPK12030004 {source="lipidmaps"}
xref: patent:US2010047372 {source="patent"}
xref: patent:WO2010021935 {source="patent"}
xref: pubmed:17638329 {source="pubmed"}
xref: pubmed:17851427 {source="pubmed"}
xref: pubmed:22253995 {source="pubmed"}
xref: pubmed:22320845 {source="pubmed"}
xref: reaxys:3647174 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B4 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "XFZJEEAOWLFHDH-VUGKQVTMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:27632
name: acetophenone
namespace: chebi_ontology
alt_id: CHEBI:22186
alt_id: CHEBI:2403
alt_id: CHEBI:40490
def: "A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group." []
subset: 3:STAR
synonym: "1-phenylethan-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "1-phenylethan-1-one" RELATED IUPAC:NAME [iupac]
synonym: "1-Phenylethanone" RELATED [kegg.compound]
synonym: "1-phenylethanone" RELATED [chebi]
synonym: "Acetophenone" RELATED [kegg.compound]
synonym: "acetophenone" RELATED [uniprot_ft]
synonym: "Acetylbenzene" RELATED [kegg.compound]
synonym: "benzoyl methide" RELATED [chemidplus]
synonym: "Methyl phenyl ketone" RELATED [kegg.compound]
synonym: "Phenyl methyl ketone" RELATED [kegg.compound]
xref: cas:98-86-2 {source="cas"}
xref: drugbank:DB04619 {source="drugbank"}
xref: hmdb:HMDB0033910 {source="hmdb"}
xref: kegg.compound:C07113 {source="kegg.compound"}
xref: knapsack:C00002685 {source="knapsack"}
xref: pubmed:10397882 {source="pubmed"}
xref: pubmed:24634568 {source="pubmed"}
xref: umbbd.compound:c0117 {source="umbbd.compound"}
xref: wikipedia.en:Acetophenone {source="wikipedia.en"}
is_a: CHEBI:51867 ! methyl ketone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O" xsd:string
property_value: chemrof:inchi_key_string "KWOLFJPFCHCOCG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" xsd:string
property_value: chemrof:mass "120.151" xsd:decimal
property_value: chemrof:monoisotopic_mass "120.05751" xsd:decimal
property_value: chemrof:smiles_string "CC(=O)c1ccccc1" xsd:string

[Term]
id: CHEBI:27679
name: betagarin
namespace: chebi_ontology
alt_id: CHEBI:22857
alt_id: CHEBI:3072
def: "An extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively." []
subset: 3:STAR
synonym: "(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one" RELATED IUPAC:NAME [iupac]
synonym: "5,2'-Dimethoxy-6,7-methylenedioxyflavanone" RELATED [kegg.compound]
synonym: "Betagarin" RELATED [kegg.compound]
xref: cas:60132-69-6 {source="cas"}
xref: hmdb:HMDB0030727 {source="hmdb"}
xref: kegg.compound:C09479 {source="kegg.compound"}
xref: knapsack:C00000942 {source="knapsack"}
xref: lipidmaps:LMPK12140599 {source="lipidmaps"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O6" xsd:string
property_value: chemrof:inchi_key_string "IHPVFYLOGNNZLA-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1" xsd:string
property_value: chemrof:mass "328.32" xsd:decimal
property_value: chemrof:monoisotopic_mass "328.09469" xsd:decimal
property_value: chemrof:smiles_string "COc1ccccc1[C@@H]1CC(=O)c2c(cc3c(c2OC)OCO3)O1" xsd:string

[Term]
id: CHEBI:27680
name: galactomannan
namespace: chebi_ontology
alt_id: CHEBI:24146
alt_id: CHEBI:5255
def: "A heteroglycan consisting of a mannan backbone with galactose side groups." []
subset: 3:STAR
xref: pubmed:1375195 {source="pubmed"}
xref: pubmed:2426444 {source="pubmed"}
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:27693
name: sitosterol
namespace: chebi_ontology
alt_id: CHEBI:26692
alt_id: CHEBI:9170
def: "A member of the class of phytosterols that is stigmast-5-ene substituted by a β-hydroxy group at position 3." []
subset: 3:STAR
synonym: "(-)-beta-Sitosterol" RELATED [chemidplus]
synonym: "(24R)-Ethylcholest-5-en-3beta-ol" RELATED [chemidplus]
synonym: "(24R)-Stigmast-5-en-3beta-ol" RELATED [chemidplus]
synonym: "(3beta)-Stigmast-5-en-3-ol" RELATED [chemidplus]
synonym: "22,23-Dihydrostigmasterol" RELATED [chemidplus]
synonym: "24alpha-Ethylcholesterol" RELATED [chemidplus]
synonym: "alpha-Dihydrofucosterol" RELATED [chemidplus]
synonym: "Azuprostat" RELATED [chemidplus]
synonym: "beta-Sitosterin" RELATED [chemidplus]
synonym: "beta-Sitosterol" RELATED [kegg.compound]
synonym: "Cupreol" RELATED [chemidplus]
synonym: "Nimbosterol" RELATED [chemidplus]
synonym: "Sitosterol" RELATED [kegg.compound]
synonym: "sitosterol" RELATED [uniprot_ft]
synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "stigmast-5-en-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "Triastonal" RELATED [chemidplus]
xref: beilstein:1916156 {source="beilstein"}
xref: cas:83-46-5 {source="cas"}
xref: drugcentral:2451 {source="drugcentral"}
xref: kegg.compound:C01753 {source="kegg.compound"}
xref: kegg.drug:D08518 {source="kegg.drug"}
xref: knapsack:C00003672 {source="knapsack"}
xref: knapsack:C00023770 {source="knapsack"}
xref: lipidmaps:LMST01040129 {source="lipidmaps"}
xref: pubmed:20525330 {source="pubmed"}
xref: pubmed:23199991 {source="pubmed"}
xref: pubmed:23215694 {source="pubmed"}
xref: pubmed:23250922 {source="pubmed"}
xref: pubmed:23266618 {source="pubmed"}
xref: pubmed:23516045 {source="pubmed"}
xref: pubmed:23624268 {source="pubmed"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H50O" xsd:string
property_value: chemrof:inchi_key_string "KZJWDPNRJALLNS-VJSFXXLFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "414.718" xsd:decimal
property_value: chemrof:monoisotopic_mass "414.38617" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@@H](CC)C(C)C" xsd:string

[Term]
id: CHEBI:27732
name: caffeine
namespace: chebi_ontology
alt_id: CHEBI:22982
alt_id: CHEBI:3295
alt_id: CHEBI:41472
def: "A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee." []
subset: 3:STAR
synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [chemidplus]
synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" RELATED IUPAC:NAME [iupac]
synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [iuphar]
synonym: "1,3,7-Trimethylxanthine" RELATED [kegg.compound]
synonym: "1,3,7-trimethylxanthine" RELATED [nist]
synonym: "1-methyltheobromine" RELATED [chemidplus]
synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [nist]
synonym: "7-methyltheophylline" RELATED [nist]
synonym: "anhydrous caffeine" RELATED [kegg.drug]
synonym: "cafeina" RELATED [chemidplus]
synonym: "cafeine" RELATED [chebi]
synonym: "CAFFEINE" RELATED [pdb-ccd]
synonym: "Caffeine" RELATED [kegg.compound]
synonym: "caffeine" RELATED [uniprot_ft]
synonym: "Coffein" RELATED [chemidplus]
synonym: "guaranine" RELATED [iuphar]
synonym: "Koffein" RELATED [chemidplus]
synonym: "mateina" RELATED [chemidplus]
synonym: "methyltheobromine" RELATED [iuphar]
synonym: "teina" RELATED [chebi]
synonym: "Thein" RELATED [chemidplus]
synonym: "theine" RELATED [nist]
xref: cas:58-08-2 {source="cas"}
xref: drugbank:DB00201 {source="drugbank"}
xref: drugcentral:463 {source="drugcentral"}
xref: gmelin:103040 {source="gmelin"}
xref: hmdb:HMDB0001847 {source="hmdb"}
xref: kegg.compound:C07481 {source="kegg.compound"}
xref: kegg.drug:D00528 {source="kegg.drug"}
xref: knapsack:C00001492 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2026 {source="lincs.smallmolecule"}
xref: metacyc.compound:1-3-7-TRIMETHYLXANTHINE {source="metacyc.compound"}
xref: pdb-ccd:CFF {source="pdb-ccd"}
xref: pubmed:10510174 {source="pubmed"}
xref: pubmed:10796597 {source="pubmed"}
xref: pubmed:10803761 {source="pubmed"}
xref: pubmed:10822912 {source="pubmed"}
xref: pubmed:10884512 {source="pubmed"}
xref: pubmed:10924888 {source="pubmed"}
xref: pubmed:10983026 {source="pubmed"}
xref: pubmed:11014293 {source="pubmed"}
xref: pubmed:11022879 {source="pubmed"}
xref: pubmed:11209966 {source="pubmed"}
xref: pubmed:11312039 {source="pubmed"}
xref: pubmed:11410911 {source="pubmed"}
xref: pubmed:11431501 {source="pubmed"}
xref: pubmed:11815511 {source="pubmed"}
xref: pubmed:11949272 {source="pubmed"}
xref: pubmed:12397877 {source="pubmed"}
xref: pubmed:12457274 {source="pubmed"}
xref: pubmed:12574990 {source="pubmed"}
xref: pubmed:12915014 {source="pubmed"}
xref: pubmed:12943586 {source="pubmed"}
xref: pubmed:14521986 {source="pubmed"}
xref: pubmed:14607010 {source="pubmed"}
xref: pubmed:15257305 {source="pubmed"}
xref: pubmed:15280431 {source="pubmed"}
xref: pubmed:15681408 {source="pubmed"}
xref: pubmed:15718055 {source="pubmed"}
xref: pubmed:15840517 {source="pubmed"}
xref: pubmed:16143823 {source="pubmed"}
xref: pubmed:16391865 {source="pubmed"}
xref: pubmed:16528931 {source="pubmed"}
xref: pubmed:16644114 {source="pubmed"}
xref: pubmed:16709440 {source="pubmed"}
xref: pubmed:16805851 {source="pubmed"}
xref: pubmed:16856769 {source="pubmed"}
xref: pubmed:17132260 {source="pubmed"}
xref: pubmed:17387608 {source="pubmed"}
xref: pubmed:17508167 {source="pubmed"}
xref: pubmed:17724925 {source="pubmed"}
xref: pubmed:17932622 {source="pubmed"}
xref: pubmed:17957400 {source="pubmed"}
xref: pubmed:18068204 {source="pubmed"}
xref: pubmed:18258404 {source="pubmed"}
xref: pubmed:18421070 {source="pubmed"}
xref: pubmed:18513215 {source="pubmed"}
xref: pubmed:18625110 {source="pubmed"}
xref: pubmed:18647558 {source="pubmed"}
xref: pubmed:19007524 {source="pubmed"}
xref: pubmed:19047957 {source="pubmed"}
xref: pubmed:19084078 {source="pubmed"}
xref: pubmed:19088793 {source="pubmed"}
xref: pubmed:19418355 {source="pubmed"}
xref: pubmed:19879252 {source="pubmed"}
xref: pubmed:20164568 {source="pubmed"}
xref: pubmed:20470411 {source="pubmed"}
xref: pubmed:22114686 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:23551936 {source="pubmed"}
xref: pubmed:24039592 {source="pubmed"}
xref: pubmed:7441110 {source="pubmed"}
xref: pubmed:7689104 {source="pubmed"}
xref: pubmed:8332255 {source="pubmed"}
xref: pubmed:8347173 {source="pubmed"}
xref: pubmed:8679661 {source="pubmed"}
xref: pubmed:9063686 {source="pubmed"}
xref: pubmed:9067318 {source="pubmed"}
xref: pubmed:9132918 {source="pubmed"}
xref: pubmed:9218278 {source="pubmed"}
xref: reaxys:17705 {source="reaxys"}
xref: wikipedia.en:Caffeine {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H10N4O2" xsd:string
property_value: chemrof:inchi_key_string "RYYVLZVUVIJVGH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" xsd:string
property_value: chemrof:mass "194.194" xsd:decimal
property_value: chemrof:monoisotopic_mass "194.08038" xsd:decimal
property_value: chemrof:smiles_string "Cn1c(=O)c2c(ncn2C)n(C)c1=O" xsd:string

[Term]
id: CHEBI:27774
name: lubimin
namespace: chebi_ontology
alt_id: CHEBI:25077
alt_id: CHEBI:6551
def: "A vetispirane sesquiterpenoid that consists of (2<i>R</i>,5<i>S</i>,6<i>S</i>,8<i>S</i>,10<i>R</i>)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6." []
subset: 3:STAR
synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde" RELATED IUPAC:NAME [iupac]
synonym: "(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde" RELATED [iupac]
synonym: "Lubimin" RELATED [kegg.compound]
xref: cas:35951-50-9 {source="cas"}
xref: kegg.compound:C09700 {source="kegg.compound"}
xref: knapsack:C00003163 {source="knapsack"}
xref: reaxys:2454654 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H24O2" xsd:string
property_value: chemrof:inchi_key_string "CEVNHRPKRNTGKO-ZSAUSMIDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" xsd:string
property_value: chemrof:mass "236.355" xsd:decimal
property_value: chemrof:monoisotopic_mass "236.17763" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@H](O)C[C@@H]2C=O" xsd:string

[Term]
id: CHEBI:27781
name: myristoleic acid
namespace: chebi_ontology
alt_id: CHEBI:25454
alt_id: CHEBI:7058
def: "A tetradecenoic acid in which the double bond is at the 9-10 position and has <i>Z</i> configuration. Myristoleic acid has been isolated from <em>Serenoa repens</em> and has cytotoxic and apoptosis-inducing effects." []
subset: 3:STAR
synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9Z)-tetradec-9-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9Z)-Tetradecenoic acid" RELATED [kegg.compound]
synonym: "(Z)-Tetradec-9-enoic acid" RELATED [kegg.compound]
synonym: "9-Tetradecenoic acid" RELATED [kegg.compound]
synonym: "9Z-tetradecenoic acid" RELATED [chebi]
synonym: "cis-9-tetradecenoic acid" RELATED [chebi]
synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [chebi]
synonym: "cis-tetradec-9-enoic acid" RELATED [chebi]
synonym: "Myristoleic acid" RELATED [kegg.compound]
xref: cas:544-64-9 {source="cas"}
xref: hmdb:HMDB0002000 {source="hmdb"}
xref: kegg.compound:C08322 {source="kegg.compound"}
xref: knapsack:C00001229 {source="knapsack"}
xref: lipidmaps:LMFA01030051 {source="lipidmaps"}
xref: pubmed:11304730 {source="pubmed"}
xref: pubmed:11380153 {source="pubmed"}
xref: pubmed:19761868 {source="pubmed"}
xref: reaxys:1724311 {source="reaxys"}
xref: wikipedia.en:Myristoleic_acid {source="wikipedia.en"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H26O2" xsd:string
property_value: chemrof:inchi_key_string "YWWVWXASSLXJHU-WAYWQWQTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-" xsd:string
property_value: chemrof:mass "226.36" xsd:decimal
property_value: chemrof:monoisotopic_mass "226.19328" xsd:decimal
property_value: chemrof:smiles_string "CCCC/C=CCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:27810
name: resorcinol
namespace: chebi_ontology
alt_id: CHEBI:26532
alt_id: CHEBI:45349
alt_id: CHEBI:8812
def: "A  benzenediol that is benzene dihydroxylated at positions 1 and 3." []
subset: 3:STAR
synonym: "1,3-Benzenediol" RELATED [kegg.compound]
synonym: "1,3-Dihydroxybenzene" RELATED [kegg.compound]
synonym: "1,3-Dihydroxybenzol" RELATED [chebi]
synonym: "benzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "benzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "m-Hydroquinone" RELATED [kegg.compound]
synonym: "m-hydroxyphenol" RELATED [nist]
synonym: "Resorcin" RELATED [kegg.compound]
synonym: "RESORCINOL" RELATED [pdb-ccd]
synonym: "Resorcinol" RELATED [kegg.compound]
synonym: "resorcinol" RELATED [uniprot_ft]
synonym: "Resorzin" RELATED [chebi]
xref: cas:108-46-3 {source="cas"}
xref: drugcentral:3524 {source="drugcentral"}
xref: gmelin:26734 {source="gmelin"}
xref: hmdb:HMDB0032037 {source="hmdb"}
xref: kegg.compound:C01751 {source="kegg.compound"}
xref: kegg.drug:D00133 {source="kegg.drug"}
xref: knapsack:C00002671 {source="knapsack"}
xref: metacyc.compound:CPD-623 {source="metacyc.compound"}
xref: pdb-ccd:RCO {source="pdb-ccd"}
xref: pubmed:11792395 {source="pubmed"}
xref: pubmed:23352755 {source="pubmed"}
xref: pubmed:24269627 {source="pubmed"}
xref: pubmed:29079364 {source="pubmed"}
xref: pubmed:3263257 {source="pubmed"}
xref: reaxys:906905 {source="reaxys"}
xref: umbbd.compound:c0265 {source="umbbd.compound"}
xref: wikipedia.en:Resorcinol {source="wikipedia.en"}
is_a: CHEBI:33570 ! benzenediols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O2" xsd:string
property_value: chemrof:inchi_key_string "GHMLBKRAJCXXBS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" xsd:string
property_value: chemrof:mass "110.112" xsd:decimal
property_value: chemrof:monoisotopic_mass "110.03678" xsd:decimal
property_value: chemrof:smiles_string "Oc1cccc(O)c1" xsd:string

[Term]
id: CHEBI:27843
name: cyanidin cation
namespace: chebi_ontology
alt_id: CHEBI:23425
alt_id: CHEBI:3970
def: "An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups." []
subset: 3:STAR
synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium" RELATED IUPAC:NAME [iupac]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [iupac]
synonym: "3,3',4',5,7-pentahydroxyflavylium" RELATED [chebi]
synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [chemidplus]
synonym: "Cyanidin" RELATED [kegg.compound]
synonym: "Cyanidin" RELATED [chemidplus]
synonym: "Cyanidine" RELATED [kegg.compound]
synonym: "Cyanidol" RELATED [kegg.compound]
xref: beilstein:1690254 {source="beilstein"}
xref: cas:13306-05-3 {source="cas"}
xref: kegg.compound:C05905 {source="kegg.compound"}
xref: knapsack:C00006614 {source="knapsack"}
xref: lipidmaps:LMPK12010002 {source="lipidmaps"}
xref: metacyc.compound:CPD-591 {source="metacyc.compound"}
xref: pubmed:23123597 {source="pubmed"}
xref: pubmed:23360684 {source="pubmed"}
xref: pubmed:23375153 {source="pubmed"}
xref: pubmed:23389674 {source="pubmed"}
xref: reaxys:1690254 {source="reaxys"}
xref: wikipedia.en:Cyanidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H11O6" xsd:string
property_value: chemrof:inchi_key_string "VEVZSMAEJFVWIL-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1" xsd:string
property_value: chemrof:mass "287.247" xsd:decimal
property_value: chemrof:monoisotopic_mass "287.05501" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1" xsd:string

[Term]
id: CHEBI:27867
name: antheraxanthin
namespace: chebi_ontology
alt_id: CHEBI:22566
alt_id: CHEBI:2749
def: "An  epoxycarotenol that is β-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in <em>Euglenophyta</em>." []
subset: 3:STAR
synonym: "(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol" RELATED IUPAC:NAME [iupac]
synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol" RELATED [chebi]
synonym: "all-trans-antheraxanthin" RELATED [uniprot_ft]
synonym: "Antheraxanthin" RELATED [kegg.compound]
xref: cas:640-03-9 {source="cas"}
xref: hmdb:HMDB0035831 {source="hmdb"}
xref: kegg.compound:C08579 {source="kegg.compound"}
xref: knapsack:C00003760 {source="knapsack"}
xref: lipidmaps:LMPR01070262 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-131 {source="metacyc.compound"}
xref: pubmed:18942838 {source="pubmed"}
xref: pubmed:23820691 {source="pubmed"}
xref: pubmed:24039824 {source="pubmed"}
xref: pubmed:24334196 {source="pubmed"}
xref: reaxys:101042 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O3" xsd:string
property_value: chemrof:inchi_key_string "OFNSUWBAQRCHAV-OYQUVCAXSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" xsd:string
property_value: chemrof:mass "584.885" xsd:decimal
property_value: chemrof:monoisotopic_mass "584.42295" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1" xsd:string

[Term]
id: CHEBI:27881
name: resveratrol
namespace: chebi_ontology
alt_id: CHEBI:11685
alt_id: CHEBI:1366
alt_id: CHEBI:19867
def: "A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups." []
subset: 3:STAR
synonym: "3,4',5-Trihydroxystilbene" RELATED [kegg.compound]
synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "Resveratrol" RELATED [kegg.compound]
xref: beilstein:1912433 {source="beilstein"}
xref: cas:501-36-0 {source="cas"}
xref: drugbank:DB02709 {source="drugbank"}
xref: kegg.compound:C03582 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-2557 {source="lincs.smallmolecule"}
xref: pubmed:12939617 {source="pubmed"}
xref: pubmed:16461283 {source="pubmed"}
is_a: CHEBI:26776 ! stilbenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H12O3" xsd:string
property_value: chemrof:inchi_key_string "LUKBXSAWLPMMSZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" xsd:string
property_value: chemrof:mass "228.247" xsd:decimal
property_value: chemrof:monoisotopic_mass "228.07864" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:27897
name: tryptophan
namespace: chebi_ontology
alt_id: CHEBI:27163
alt_id: CHEBI:9769
def: "An α-amino acid that is alanine bearing an indol-3-yl substituent at position 3." []
subset: 3:STAR
synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [iupac]
synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [kegg.compound]
synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [chebi]
synonym: "beta-3-indolylalanine" RELATED [chebi]
synonym: "Htrp" RELATED [iupac]
synonym: "triptofano" RELATED [chebi]
synonym: "Trp" RELATED [chebi]
synonym: "Tryptophan" EXACT [KEGG_COMPOUND]
synonym: "Tryptophan" RELATED [kegg.compound]
synonym: "tryptophan" EXACT IUPAC:NAME [IUPAC]
synonym: "tryptophan" RELATED IUPAC:NAME [iupac]
synonym: "tryptophane" RELATED [chebi]
synonym: "W" RELATED [chebi]
xref: cas:54-12-6 {source="cas"}
xref: gmelin:4532 {source="gmelin"}
xref: kegg.compound:C00806 {source="kegg.compound"}
xref: knapsack:C00001396 {source="knapsack"}
xref: lincs.smallmolecule:LSM-36836 {source="lincs.smallmolecule"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:86196 {source="reaxys"}
xref: wikipedia.en:Tryptophan {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H12N2O2" xsd:string
property_value: chemrof:inchi_key_string "QIVBCDIJIAJPQS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" xsd:string
property_value: chemrof:mass "204.229" xsd:decimal
property_value: chemrof:monoisotopic_mass "204.08988" xsd:decimal
property_value: chemrof:smiles_string "NC(Cc1cnc2ccccc12)C(=O)O" xsd:string

[Term]
id: CHEBI:27945
name: isoflavanone
namespace: chebi_ontology
alt_id: CHEBI:24890
alt_id: CHEBI:6012
def: "Isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond." []
subset: 3:STAR
synonym: "2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3-phenylchroman-4-one" RELATED [chebi]
synonym: "Isoflavanone" RELATED [kegg.compound]
xref: beilstein:1621056 {source="beilstein"}
xref: cas:4737-27-3 {source="cas"}
xref: kegg.compound:C01927 {source="kegg.compound"}
is_a: CHEBI:72572 ! isoflavans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O2" xsd:string
property_value: chemrof:inchi_key_string "RTRZOHKLISMNRD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2" xsd:string
property_value: chemrof:mass "224.259" xsd:decimal
property_value: chemrof:monoisotopic_mass "224.08373" xsd:decimal
property_value: chemrof:smiles_string "O=C1c2ccccc2OCC1c1ccccc1" xsd:string

[Term]
id: CHEBI:27949
name: (E)-sinapaldehyde
namespace: chebi_ontology
alt_id: CHEBI:26684
alt_id: CHEBI:9153
def: "A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5." []
subset: 3:STAR
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [chebi]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" RELATED IUPAC:NAME [iupac]
synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [chemidplus]
synonym: "(E)-sinapaldehyde" RELATED [uniprot_ft]
synonym: "(E)-sinapoyl aldehyde" RELATED [chebi]
synonym: "Sinapaldehyde" RELATED [kegg.compound]
synonym: "Sinapoyl aldehyde" RELATED [kegg.compound]
synonym: "sinapyl aldehyde" RELATED [chemidplus]
xref: cas:4206-58-0 {source="cas"}
xref: kegg.compound:C05610 {source="kegg.compound"}
xref: knapsack:C00002775 {source="knapsack"}
xref: metacyc.compound:SINAPALDEHYDE {source="metacyc.compound"}
xref: pubmed:21080014 {source="pubmed"}
xref: pubmed:22034160 {source="pubmed"}
xref: pubmed:22466741 {source="pubmed"}
xref: pubmed:23561163 {source="pubmed"}
xref: pubmed:28878036 {source="pubmed"}
xref: reaxys:2215799 {source="reaxys"}
xref: wikipedia.en:Sinapaldehyde {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H12O4" xsd:string
property_value: chemrof:inchi_key_string "CDICDSOGTRCHMG-ONEGZZNKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" xsd:string
property_value: chemrof:mass "208.213" xsd:decimal
property_value: chemrof:monoisotopic_mass "208.07356" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)/C=C/c1cc(OC)c(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:27956
name: L-dehydroascorbic acid
namespace: chebi_ontology
alt_id: CHEBI:21279
alt_id: CHEBI:21280
alt_id: CHEBI:6210
def: "Dehydroascorbic acid having the <small>L</small>-configuration." []
subset: 3:STAR
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC:NAME [IUPAC]
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" RELATED IUPAC:NAME [iupac]
synonym: "dehydro-L-ascorbic acid" RELATED [chemidplus]
synonym: "Dehydroascorbic acid" RELATED [kegg.compound]
synonym: "dehydroascorbic acid" RELATED [chemidplus]
synonym: "DHAA" RELATED [chemidplus]
synonym: "L-Dehydroascorbate" RELATED [kegg.compound]
synonym: "L-Dehydroascorbic acid" RELATED [kegg.compound]
synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [chemidplus]
synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [chemidplus]
synonym: "oxidized ascorbic acid" RELATED [chemidplus]
synonym: "oxidized vitamin C" RELATED [chemidplus]
xref: cas:490-83-5 {source="cas"}
xref: gmelin:51038 {source="gmelin"}
xref: hmdb:HMDB0001264 {source="hmdb"}
xref: kegg.compound:C05422 {source="kegg.compound"}
xref: knapsack:C00007380 {source="knapsack"}
xref: pubmed:15013385 {source="pubmed"}
xref: pubmed:18813862 {source="pubmed"}
xref: pubmed:23543734 {source="pubmed"}
xref: pubmed:9506998 {source="pubmed"}
xref: reaxys:84277 {source="reaxys"}
xref: wikipedia.en:Dehydroascorbic_acid {source="wikipedia.en"}
is_a: CHEBI:22652 ! ascorbic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O6" xsd:string
property_value: chemrof:inchi_key_string "SBJKKFFYIZUCET-JLAZNSOCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" xsd:string
property_value: chemrof:mass "174.108" xsd:decimal
property_value: chemrof:monoisotopic_mass "174.01644" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1([C@@H](O)CO)OC(=O)C(=O)C1=O" xsd:string

[Term]
id: CHEBI:27961
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:27994
name: luteolin 7-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:12251
alt_id: CHEBI:20779
alt_id: CHEBI:25089
alt_id: CHEBI:29061
alt_id: CHEBI:6582
def: "A glycosyloxyflavone that is luteolin substituted by a β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [chebi]
synonym: "2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "7-Glucoluteolin" RELATED [chemidplus]
synonym: "7-Glucosylluteolin" RELATED [chemidplus]
synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [kegg.compound]
synonym: "Cinaroside" RELATED [chemidplus]
synonym: "Cynaroside" RELATED [chemidplus]
synonym: "Luteolin 7-glucoside" RELATED [chemidplus]
synonym: "Luteolin 7-monoglucoside" RELATED [chemidplus]
synonym: "Luteolin 7-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Luteolin 7-O-glucopyranoside" RELATED [chemidplus]
synonym: "Luteolin 7-O-glucoside" RELATED [kegg.compound]
synonym: "Luteolin-7-glucoside" RELATED [chemidplus]
synonym: "Luteoloside" RELATED [chemidplus]
xref: cas:5373-11-5 {source="cas"}
xref: hmdb:HMDB0035588 {source="hmdb"}
xref: kegg.compound:C03951 {source="kegg.compound"}
xref: knapsack:C00004266 {source="knapsack"}
xref: lipidmaps:LMPK12110642 {source="lipidmaps"}
xref: metacyc.compound:LUTEOLIN-7-O-BETA-D-GLUCOSIDE {source="metacyc.compound"}
xref: patent:CN101474196 {source="patent"}
xref: patent:US2011207684 {source="patent"}
xref: pubmed:20127879 {source="pubmed"}
xref: pubmed:22741463 {source="pubmed"}
xref: pubmed:23019878 {source="pubmed"}
xref: pubmed:7875536 {source="pubmed"}
xref: reaxys:66982 {source="reaxys"}
xref: wikipedia.en:Cynaroside {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O11" xsd:string
property_value: chemrof:inchi_key_string "PEFNSGRTCBGNAN-QNDFHXLGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "448.38" xsd:decimal
property_value: chemrof:monoisotopic_mass "448.10056" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12" xsd:string

[Term]
id: CHEBI:27997
name: elaidic acid
namespace: chebi_ontology
alt_id: CHEBI:10546
alt_id: CHEBI:23903
alt_id: CHEBI:42209
def: "A 9-octadecenoic acid and the <i>trans</i>-isomer of oleic acid." []
subset: 3:STAR
synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9E)-octadec-9-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9E)-Octadecenoic acid" RELATED [kegg.compound]
synonym: "(E)-Oleic acid" RELATED [kegg.compound]
synonym: "9-OCTADECENOIC ACID" RELATED [pdb-ccd]
synonym: "9-Octadecenoic acid, (E)-" RELATED [kegg.compound]
synonym: "9-trans-Octadecenoic acid" RELATED [kegg.compound]
synonym: "Acide elaidique" RELATED [kegg.compound]
synonym: "D9-trans-Octadecenoic acid" RELATED [kegg.compound]
synonym: "Elaidic acid" RELATED [kegg.compound]
synonym: "Elaidinsaeure" RELATED [chebi]
synonym: "Elaidinsaure" RELATED [kegg.compound]
synonym: "trans-9-Octadecenoic acid" RELATED [kegg.compound]
synonym: "trans-D9-Octadecenoic acid" RELATED [kegg.compound]
synonym: "trans-Delta(9)-octadecenoic acid" RELATED [chemidplus]
synonym: "trans-Elaidic acid" RELATED [kegg.compound]
synonym: "trans-Oleic acid" RELATED [kegg.compound]
xref: cas:112-79-8 {source="cas"}
xref: gmelin:171874 {source="gmelin"}
xref: hmdb:HMDB0000573 {source="hmdb"}
xref: kegg.compound:C01712 {source="kegg.compound"}
xref: lipidmaps:LMFA01030073 {source="lipidmaps"}
xref: pdb-ccd:ELA {source="pdb-ccd"}
xref: pubmed:10342226 {source="pubmed"}
xref: pubmed:23601386 {source="pubmed"}
xref: pubmed:24800387 {source="pubmed"}
xref: pubmed:8018112 {source="pubmed"}
xref: pubmed:881948 {source="pubmed"}
xref: reaxys:1726543 {source="reaxys"}
xref: wikipedia.en:Elaidic_acid {source="wikipedia.en"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H34O2" xsd:string
property_value: chemrof:inchi_key_string "ZQPPMHVWECSIRJ-MDZDMXLPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+" xsd:string
property_value: chemrof:mass "282.468" xsd:decimal
property_value: chemrof:monoisotopic_mass "282.25588" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC/C=C/CCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28017
name: starch
namespace: chebi_ontology
alt_id: CHEBI:26750
alt_id: CHEBI:26751
alt_id: CHEBI:9251
def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." []
subset: 3:STAR
synonym: "amidon" RELATED [chebi]
synonym: "amylum" RELATED [chebi]
synonym: "Staerke" RELATED [chebi]
synonym: "Starch" RELATED [kegg.compound]
xref: cas:9005-25-8 {source="cas"}
xref: kegg.compound:C00369 {source="kegg.compound"}
xref: kegg.drug:D06507 {source="kegg.drug"}
xref: kegg.glycan:G10545 {source="kegg.glycan"}
xref: wikipedia.en:Starch {source="wikipedia.en"}
is_a: CDNO:0000003 ! available carbohydrate
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:28044
name: phenylalanine
namespace: chebi_ontology
alt_id: CHEBI:25984
alt_id: CHEBI:8089
def: "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." []
subset: 3:STAR
synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-amino-3-phenylpropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [kegg.compound]
synonym: "DL-Phenylalanine" RELATED [kegg.compound]
synonym: "F" RELATED [chebi]
synonym: "fenilalanina" RELATED [chebi]
synonym: "PHE" RELATED [chebi]
synonym: "Phenylalanin" RELATED [chebi]
synonym: "Phenylalanine" EXACT [KEGG_COMPOUND]
synonym: "Phenylalanine" RELATED [kegg.compound]
synonym: "phenylalanine" EXACT IUPAC:NAME [IUPAC]
synonym: "phenylalanine" RELATED [chebi]
synonym: "phenylalanine" RELATED IUPAC:NAME [iupac]
xref: cas:150-30-1 {source="cas"}
xref: gmelin:50836 {source="gmelin"}
xref: kegg.compound:C02057 {source="kegg.compound"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:22264337 {source="pubmed"}
xref: reaxys:1910407 {source="reaxys"}
xref: wikipedia.en:Phenylalanine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H11NO2" xsd:string
property_value: chemrof:inchi_key_string "COLNVLDHVKWLRT-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" xsd:string
property_value: chemrof:mass "165.192" xsd:decimal
property_value: chemrof:monoisotopic_mass "165.07898" xsd:decimal
property_value: chemrof:smiles_string "NC(Cc1ccccc1)C(=O)O" xsd:string

[Term]
id: CHEBI:28057
name: amylopectin
namespace: chebi_ontology
alt_id: CHEBI:22538
alt_id: CHEBI:2693
def: "A polydisperse highly branched polysaccharide derivative composed of chains of <small>D</small>-glucopyranose residues in α(1→4) glycosidic linkage. The chains are joined together by α(1→6) glycosidic linkages. A small number of α(1→3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." []
subset: 3:STAR
synonym: "Amylopectin" RELATED [kegg.compound]
xref: cas:9037-22-3 {source="cas"}
xref: kegg.compound:C00317 {source="kegg.compound"}
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:28064
name: cyanidin 3-O-rutinoside
namespace: chebi_ontology
alt_id: CHEBI:23430
alt_id: CHEBI:3975
def: "A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [kegg.compound]
synonym: "Cyanidin 3-O-rutinoside" RELATED [kegg.compound]
synonym: "Cyanidin 3-rhamnoglucoside" RELATED [chebi]
xref: drugcentral:3975 {source="drugcentral"}
xref: kegg.compound:C08620 {source="kegg.compound"}
xref: knapsack:C00002376 {source="knapsack"}
xref: reaxys:1838004 {source="reaxys"}
xref: wikipedia.en:Antirrhinin {source="wikipedia.en"}
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O15" xsd:string
property_value: chemrof:inchi_key_string "USNPULRDBDVJAO-FXCAAIILSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string
property_value: chemrof:mass "595.53" xsd:decimal
property_value: chemrof:monoisotopic_mass "595.16575" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28088
name: genistein
namespace: chebi_ontology
alt_id: CHEBI:24204
alt_id: CHEBI:42763
alt_id: CHEBI:5302
def: "A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties." []
subset: 3:STAR
synonym: "4',5,7-trihydroxyisoflavone" RELATED [chemidplus]
synonym: "4',5,7-trihydroxyisoflavone" RELATED [chebi]
synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [kegg.compound]
synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "GENISTEIN" RELATED [pdb-ccd]
synonym: "Genistein" RELATED [kegg.compound]
synonym: "Prunetol" RELATED BRAND:NAME [drugbank]
synonym: "Sophoricol" RELATED BRAND:NAME [drugbank]
xref: cas:446-72-0 {source="cas"}
xref: chemspider:4444448 {source="chemspider"}
xref: drugbank:DB01645 {source="drugbank"}
xref: foodb.food:FDB011828 {source="foodb.food"}
xref: hmdb:HMDB0003217 {source="hmdb"}
xref: kegg.compound:C06563 {source="kegg.compound"}
xref: kegg.drug:D11680 {source="kegg.drug"}
xref: knapsack:C00002526 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5549 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12050218 {source="lipidmaps"}
xref: metacyc.compound:CPD-3141 {source="metacyc.compound"}
xref: pdb-ccd:GEN {source="pdb-ccd"}
xref: pubmed:10469641 {source="pubmed"}
xref: pubmed:10741415 {source="pubmed"}
xref: pubmed:10912792 {source="pubmed"}
xref: pubmed:11564287 {source="pubmed"}
xref: pubmed:12629420 {source="pubmed"}
xref: pubmed:14654166 {source="pubmed"}
xref: pubmed:15196699 {source="pubmed"}
xref: pubmed:15288519 {source="pubmed"}
xref: pubmed:15576033 {source="pubmed"}
xref: pubmed:15772566 {source="pubmed"}
xref: pubmed:15833883 {source="pubmed"}
xref: pubmed:15853412 {source="pubmed"}
xref: pubmed:16061678 {source="pubmed"}
xref: pubmed:16166295 {source="pubmed"}
xref: pubmed:17004897 {source="pubmed"}
xref: pubmed:17979711 {source="pubmed"}
xref: pubmed:18344977 {source="pubmed"}
xref: pubmed:18413741 {source="pubmed"}
xref: pubmed:18490856 {source="pubmed"}
xref: pubmed:18815740 {source="pubmed"}
xref: pubmed:19107852 {source="pubmed"}
xref: pubmed:19402570 {source="pubmed"}
xref: pubmed:20211733 {source="pubmed"}
xref: pubmed:22303062 {source="pubmed"}
xref: pubmed:24023812 {source="pubmed"}
xref: pubmed:24297371 {source="pubmed"}
xref: pubmed:24379139 {source="pubmed"}
xref: pubmed:25593647 {source="pubmed"}
xref: pubmed:26322379 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:28259640 {source="pubmed"}
xref: pubmed:34314575 {source="pubmed"}
xref: reaxys:263823 {source="reaxys"}
xref: wikipedia.en:Genistein {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "TZBJGXHYKVUXJN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:28093
name: borneol
namespace: chebi_ontology
alt_id: CHEBI:22913
alt_id: CHEBI:3150
def: "A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2." []
subset: 3:STAR
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED IUPAC:NAME [iupac]
synonym: "Borneo camphor" RELATED [nist]
synonym: "Borneol" RELATED [kegg.compound]
synonym: "borneol" RELATED [uniprot_ft]
synonym: "bornyl alcohol" RELATED [nist]
synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [nist]
synonym: "endo-2-bornanol" RELATED [nist]
synonym: "endo-2-camphanol" RELATED [nist]
synonym: "endo-2-hydroxycamphane" RELATED [nist]
synonym: "Sumatra camphor" RELATED [nist]
xref: beilstein:1903042 {source="beilstein"}
xref: cas:507-70-0 {source="cas"}
xref: gmelin:185292 {source="gmelin"}
xref: kegg.compound:C01411 {source="kegg.compound"}
xref: knapsack:C00003028 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H18O" xsd:string
property_value: chemrof:inchi_key_string "DTGKSKDOIYIVQL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" xsd:string
property_value: chemrof:mass "154.253" xsd:decimal
property_value: chemrof:monoisotopic_mass "154.13577" xsd:decimal
property_value: chemrof:smiles_string "CC1(C)C2CCC1(C)C(O)C2" xsd:string

[Term]
id: CHEBI:28102
name: amylose
namespace: chebi_ontology
alt_id: CHEBI:22539
alt_id: CHEBI:2694
def: "A glucan composed of unbranched chains of <small>D</small>-glucopyranose residues in α(1→4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units." []
subset: 3:STAR
synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [kegg.compound]
synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [kegg.compound]
synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [kegg.compound]
synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-alpha-D-glucopyranan" RELATED IUPAC:NAME [iupac]
synonym: "1,4-alpha-D-Glucan" RELATED [kegg.compound]
synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [kegg.compound]
synonym: "Amylose" RELATED [kegg.compound]
synonym: "Amylose chain" RELATED [kegg.compound]
xref: cas:9005-82-7 {source="cas"}
xref: hmdb:HMDB0003403 {source="hmdb"}
xref: kegg.compound:C00718 {source="kegg.compound"}
xref: kegg.drug:D02329 {source="kegg.drug"}
xref: kegg.glycan:G10495 {source="kegg.glycan"}
xref: pubmed:24162153 {source="pubmed"}
xref: pubmed:24299760 {source="pubmed"}
xref: pubmed:24491702 {source="pubmed"}
xref: pubmed:24505384 {source="pubmed"}
xref: reaxys:8194785 {source="reaxys"}
xref: wikipedia.en:Amylose {source="wikipedia.en"}
is_a: CHEBI:18154 ! polysaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C6H10O5)n.H2O" xsd:string
property_value: chemrof:inchi_key_string "WQZGKKKJIJFFOK-DVKNGEFBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal
property_value: chemrof:smiles_string "[H]O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[a2122h-1a_1-5]/1/" xsd:string

[Term]
id: CHEBI:28157
name: pinocembrin
namespace: chebi_ontology
alt_id: CHEBI:26139
alt_id: CHEBI:69684
alt_id: CHEBI:75100
alt_id: CHEBI:8221
def: "A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in <em>Piper sarmentosum</em> and <em>Cryptocarya chartacea</em>." []
subset: 3:STAR
synonym: "(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-pinocembrin" RELATED [hmdb]
synonym: "(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "(S)-5,7-dihydroxyflavanone" RELATED [chebi]
synonym: "(S)-pinocembrin" RELATED [uniprot_ft]
synonym: "5,7-Dihydroxyflavanone" RELATED [kegg.compound]
synonym: "Dihydrochrysin" RELATED [chemidplus]
synonym: "Galangin flavanone" RELATED [hmdb]
xref: cas:480-39-7 {source="cas"}
xref: hmdb:HMDB0030808 {source="hmdb"}
xref: kegg.compound:C09827 {source="kegg.compound"}
xref: knapsack:C00000992 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4126 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12140214 {source="lipidmaps"}
xref: metacyc.compound:CPD-6991 {source="metacyc.compound"}
xref: pubmed:21973101 {source="pubmed"}
xref: pubmed:22050318 {source="pubmed"}
xref: pubmed:23179089 {source="pubmed"}
xref: pubmed:23212747 {source="pubmed"}
xref: pubmed:23594163 {source="pubmed"}
xref: pubmed:23611777 {source="pubmed"}
xref: pubmed:23669639 {source="pubmed"}
xref: pubmed:23697399 {source="pubmed"}
xref: pubmed:23725831 {source="pubmed"}
xref: pubmed:23725838 {source="pubmed"}
xref: pubmed:23847074 {source="pubmed"}
xref: reaxys:88951 {source="reaxys"}
xref: wikipedia.en:Pinocembrin {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O4" xsd:string
property_value: chemrof:inchi_key_string "URFCJEUYXNAHFI-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1" xsd:string
property_value: chemrof:mass "256.257" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.07356" xsd:decimal
property_value: chemrof:smiles_string "O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21" xsd:string

[Term]
id: CHEBI:28177
name: theophylline
namespace: chebi_ontology
alt_id: CHEBI:26940
alt_id: CHEBI:45950
alt_id: CHEBI:9523
def: "A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea." []
subset: 3:STAR
synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" RELATED IUPAC:NAME [iupac]
synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [iuphar]
synonym: "1,3-Dimethylxanthine" RELATED [kegg.compound]
synonym: "Elixophyllin" RELATED BRAND:NAME [kegg.drug]
synonym: "Respbid" RELATED BRAND:NAME [chemidplus]
synonym: "Theo-Dur" RELATED BRAND:NAME [chemidplus]
synonym: "Theolair" RELATED BRAND:NAME [kegg.drug]
synonym: "Theophyllin" RELATED [chemidplus]
synonym: "THEOPHYLLINE" RELATED [pdb-ccd]
synonym: "Theophylline" RELATED [kegg.compound]
synonym: "theophylline" RELATED [chebi]
synonym: "theophylline" RELATED [uniprot_ft]
synonym: "theophylline anhydrous" RELATED [chemidplus]
synonym: "Uniphyl" RELATED BRAND:NAME [kegg.drug]
xref: cas:58-55-9 {source="cas"}
xref: drugbank:DB00277 {source="drugbank"}
xref: drugcentral:2620 {source="drugcentral"}
xref: gmelin:51226 {source="gmelin"}
xref: hmdb:HMDB0001889 {source="hmdb"}
xref: kegg.compound:C07130 {source="kegg.compound"}
xref: kegg.drug:D00371 {source="kegg.drug"}
xref: knapsack:C00001510 {source="knapsack"}
xref: metacyc.compound:CPD-12479 {source="metacyc.compound"}
xref: pdb-ccd:TEP {source="pdb-ccd"}
xref: pubmed:10796631 {source="pubmed"}
xref: pubmed:10836323 {source="pubmed"}
xref: pubmed:10893702 {source="pubmed"}
xref: pubmed:10921764 {source="pubmed"}
xref: pubmed:11126990 {source="pubmed"}
xref: pubmed:11170036 {source="pubmed"}
xref: pubmed:11200776 {source="pubmed"}
xref: pubmed:11261527 {source="pubmed"}
xref: pubmed:11408152 {source="pubmed"}
xref: pubmed:11826912 {source="pubmed"}
xref: pubmed:11848250 {source="pubmed"}
xref: pubmed:11941393 {source="pubmed"}
xref: pubmed:11949272 {source="pubmed"}
xref: pubmed:11950649 {source="pubmed"}
xref: pubmed:12531775 {source="pubmed"}
xref: pubmed:12836095 {source="pubmed"}
xref: pubmed:14517178 {source="pubmed"}
xref: pubmed:14713563 {source="pubmed"}
xref: pubmed:14988770 {source="pubmed"}
xref: pubmed:15005370 {source="pubmed"}
xref: pubmed:15042504 {source="pubmed"}
xref: pubmed:15202575 {source="pubmed"}
xref: pubmed:15317832 {source="pubmed"}
xref: pubmed:15356646 {source="pubmed"}
xref: pubmed:15483348 {source="pubmed"}
xref: pubmed:15739418 {source="pubmed"}
xref: pubmed:15829161 {source="pubmed"}
xref: pubmed:15902964 {source="pubmed"}
xref: pubmed:15908149 {source="pubmed"}
xref: pubmed:16083514 {source="pubmed"}
xref: pubmed:16651698 {source="pubmed"}
xref: pubmed:16930490 {source="pubmed"}
xref: pubmed:17130682 {source="pubmed"}
xref: pubmed:17207928 {source="pubmed"}
xref: pubmed:18307508 {source="pubmed"}
xref: pubmed:18800032 {source="pubmed"}
xref: pubmed:19559058 {source="pubmed"}
xref: pubmed:19727789 {source="pubmed"}
xref: pubmed:19845735 {source="pubmed"}
xref: pubmed:19888960 {source="pubmed"}
xref: pubmed:21467671 {source="pubmed"}
xref: pubmed:21796703 {source="pubmed"}
xref: pubmed:21834615 {source="pubmed"}
xref: pubmed:22377744 {source="pubmed"}
xref: pubmed:22541679 {source="pubmed"}
xref: pubmed:22541837 {source="pubmed"}
xref: pubmed:22702215 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:22771369 {source="pubmed"}
xref: pubmed:22836872 {source="pubmed"}
xref: pubmed:22909172 {source="pubmed"}
xref: pubmed:22915350 {source="pubmed"}
xref: pubmed:22981724 {source="pubmed"}
xref: pubmed:7302609 {source="pubmed"}
xref: pubmed:7389811 {source="pubmed"}
xref: pubmed:7656958 {source="pubmed"}
xref: pubmed:7767539 {source="pubmed"}
xref: pubmed:8730732 {source="pubmed"}
xref: pubmed:8960878 {source="pubmed"}
xref: pubmed:9256615 {source="pubmed"}
xref: reaxys:13463 {source="reaxys"}
xref: vsdb:1801 {source="vsdb"}
xref: wikipedia.en:Theophylline {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8N4O2" xsd:string
property_value: chemrof:inchi_key_string "ZFXYFBGIUFBOJW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" xsd:string
property_value: chemrof:mass "180.167" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06473" xsd:decimal
property_value: chemrof:smiles_string "Cn1c(=O)c2ncnc2n(C)c1=O" xsd:string

[Term]
id: CHEBI:28184
name: 7-ethoxycoumarin
namespace: chebi_ontology
alt_id: CHEBI:20789
alt_id: CHEBI:2263
def: "A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group." []
subset: 3:STAR
synonym: "7-ethoxy-2H-1-benzopyran-2-one" RELATED [nist]
synonym: "7-Ethoxycoumarin" RELATED [kegg.compound]
synonym: "Ethylumbelliferone" RELATED [nist]
synonym: "herniarin" RELATED [chebi]
xref: cas:31005-02-4 {source="cas"}
xref: kegg.compound:C11052 {source="kegg.compound"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H10O3" xsd:string
property_value: chemrof:inchi_key_string "LIFAQMGORKPVDH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" xsd:string
property_value: chemrof:mass "190.198" xsd:decimal
property_value: chemrof:monoisotopic_mass "190.06299" xsd:decimal
property_value: chemrof:smiles_string "CCOc1ccc2ccc(=O)oc2c1" xsd:string

[Term]
id: CHEBI:28197
name: daidzein
namespace: chebi_ontology
alt_id: CHEBI:23558
alt_id: CHEBI:4306
def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'." []
subset: 3:STAR
synonym: "4',7-dihydroxyisoflavone" RELATED [chebi]
synonym: "4',7-dihydroxyisoflavone" RELATED [chemidplus]
synonym: "7,4'-dihydroxyisoflavone" RELATED [chemidplus]
synonym: "7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone" RELATED [chebi]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Daidzein" RELATED [kegg.compound]
synonym: "daidzeol" RELATED [chebi]
synonym: "isoaurostatin" RELATED [chebi]
xref: cas:486-66-8 {source="cas"}
xref: hmdb:HMDB0003312 {source="hmdb"}
xref: kegg.compound:C10208 {source="kegg.compound"}
xref: knapsack:C00009380 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2935 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12050038 {source="lipidmaps"}
xref: metacyc.compound:DAIDZEIN {source="metacyc.compound"}
xref: pubmed:11193416 {source="pubmed"}
xref: pubmed:16802696 {source="pubmed"}
xref: pubmed:23267126 {source="pubmed"}
xref: pubmed:23337939 {source="pubmed"}
xref: pubmed:23342971 {source="pubmed"}
xref: pubmed:23439294 {source="pubmed"}
xref: pubmed:9544566 {source="pubmed"}
xref: reaxys:231523 {source="reaxys"}
xref: wikipedia.en:Daidzein {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O4" xsd:string
property_value: chemrof:inchi_key_string "ZQSIJRDFPHDXIC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" xsd:string
property_value: chemrof:mass "254.241" xsd:decimal
property_value: chemrof:monoisotopic_mass "254.05791" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12" xsd:string

[Term]
id: CHEBI:28230
name: hesperetin
namespace: chebi_ontology
alt_id: CHEBI:24529
alt_id: CHEBI:5681
def: "A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position." []
subset: 3:STAR
synonym: "(-)-(S)-hesperetin" RELATED [chebi]
synonym: "(-)-hesperetin" RELATED [chebi]
synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-hesperetin" RELATED [uniprot_ft]
synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [kegg.compound]
synonym: "Hesperetin" RELATED [kegg.compound]
xref: cas:520-33-2 {source="cas"}
xref: drugbank:DB01094 {source="drugbank"}
xref: drugcentral:1362 {source="drugcentral"}
xref: hmdb:HMDB0005782 {source="hmdb"}
xref: kegg.compound:C01709 {source="kegg.compound"}
xref: knapsack:C00000968 {source="knapsack"}
xref: lincs.smallmolecule:LSM-20933 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12140003 {source="lipidmaps"}
xref: metacyc.compound:CPD-7072 {source="metacyc.compound"}
xref: pubmed:16964766 {source="pubmed"}
xref: pubmed:22409373 {source="pubmed"}
xref: pubmed:22794525 {source="pubmed"}
xref: pubmed:22899565 {source="pubmed"}
xref: pubmed:22903244 {source="pubmed"}
xref: reaxys:92705 {source="reaxys"}
xref: wikipedia.en:Hesperetin {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H14O6" xsd:string
property_value: chemrof:inchi_key_string "AIONOLUJZLIMTK-AWEZNQCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" xsd:string
property_value: chemrof:mass "302.282" xsd:decimal
property_value: chemrof:monoisotopic_mass "302.07904" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O" xsd:string

[Term]
id: CHEBI:28260
name: galactose
namespace: chebi_ontology
alt_id: CHEBI:24162
alt_id: CHEBI:33933
alt_id: CHEBI:5256
def: "An aldohexose that is the C-4 epimer of glucose." []
subset: 3:STAR
synonym: "Gal" RELATED [jcbn]
synonym: "galacto-hexose" EXACT IUPAC:NAME [IUPAC]
synonym: "galacto-hexose" RELATED IUPAC:NAME [iupac]
synonym: "Galactose" EXACT [KEGG_COMPOUND]
synonym: "Galactose" RELATED [kegg.compound]
synonym: "galactose" EXACT IUPAC:NAME [IUPAC]
synonym: "galactose" RELATED IUPAC:NAME [iupac]
synonym: "Galaktose" RELATED [chebi]
xref: cas:26566-61-0 {source="cas"}
xref: kegg.compound:C01582 {source="kegg.compound"}
xref: wikipedia.en:Galactose {source="wikipedia.en"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal

[Term]
id: CHEBI:28262
name: dimethyl sulfoxide
namespace: chebi_ontology
alt_id: CHEBI:23801
alt_id: CHEBI:42138
alt_id: CHEBI:4612
def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." []
subset: 3:STAR
synonym: "(CH3)2SO" RELATED [nist]
synonym: "(methanesulfinyl)methane" EXACT IUPAC:NAME [IUPAC]
synonym: "(methanesulfinyl)methane" RELATED IUPAC:NAME [iupac]
synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem]
synonym: "DIMETHYL SULFOXIDE" RELATED [pdb-ccd]
synonym: "Dimethyl sulfoxide" EXACT [KEGG_COMPOUND]
synonym: "Dimethyl sulfoxide" RELATED [kegg.compound]
synonym: "dimethyl sulfoxide" EXACT IUPAC:NAME [IUPAC]
synonym: "dimethyl sulfoxide" RELATED IUPAC:NAME [iupac]
synonym: "dimethyl sulfoxide" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "dimethyl sulfoxide" RELATED [uniprot_ft]
synonym: "dimethyl sulfur oxide" RELATED [nist]
synonym: "dimethyl sulphoxide" RELATED [chemidplus]
synonym: "dimethyli sulfoxidum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "Dimethylsulfoxid" RELATED [chebi]
synonym: "dimethylsulfoxyde" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "dimetil sulfoxido" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "DMSO" RELATED [kegg.compound]
synonym: "dmso" RELATED [iupac]
synonym: "methylsulfinylmethane" RELATED [chemidplus]
synonym: "S(O)Me2" RELATED [chebi]
synonym: "sulfinylbis(methane)" RELATED [chemidplus]
xref: cas:67-68-5 {source="cas"}
xref: chemspider:659 {source="chemspider"}
xref: drugbank:DB01093 {source="drugbank"}
xref: drugcentral:906 {source="drugcentral"}
xref: foodb.food:FDB000764 {source="foodb.food"}
xref: gmelin:1556 {source="gmelin"}
xref: hmdb:HMDB0002151 {source="hmdb"}
xref: kegg.compound:C11143 {source="kegg.compound"}
xref: kegg.drug:D01043 {source="kegg.drug"}
xref: knapsack:C00053120 {source="knapsack"}
xref: lincs.smallmolecule:LSM-36361 {source="lincs.smallmolecule"}
xref: metacyc.compound:DMSO {source="metacyc.compound"}
xref: pdb-ccd:DMS {source="pdb-ccd"}
xref: pubmed:10298633 {source="pubmed"}
xref: pubmed:11162043 {source="pubmed"}
xref: pubmed:11350866 {source="pubmed"}
xref: pubmed:11474739 {source="pubmed"}
xref: pubmed:12663039 {source="pubmed"}
xref: pubmed:15237653 {source="pubmed"}
xref: pubmed:15588915 {source="pubmed"}
xref: pubmed:15868171 {source="pubmed"}
xref: pubmed:16434015 {source="pubmed"}
xref: pubmed:16522014 {source="pubmed"}
xref: pubmed:19096138 {source="pubmed"}
xref: pubmed:19382398 {source="pubmed"}
xref: pubmed:19443933 {source="pubmed"}
xref: pubmed:20828537 {source="pubmed"}
xref: pubmed:21426213 {source="pubmed"}
xref: pubmed:22030943 {source="pubmed"}
xref: pubmed:22722716 {source="pubmed"}
xref: pubmed:22768202 {source="pubmed"}
xref: pubmed:22814967 {source="pubmed"}
xref: pubmed:23050031 {source="pubmed"}
xref: pubmed:23313473 {source="pubmed"}
xref: pubmed:28220525 {source="pubmed"}
xref: pubmed:29938311 {source="pubmed"}
xref: pubmed:31489176 {source="pubmed"}
xref: pubmed:3510103 {source="pubmed"}
xref: pubmed:3898376 {source="pubmed"}
xref: pubmed:3916302 {source="pubmed"}
xref: pubmed:4223708 {source="pubmed"}
xref: pubmed:4556944 {source="pubmed"}
xref: pubmed:4963226 {source="pubmed"}
xref: pubmed:6309056 {source="pubmed"}
xref: pubmed:6379027 {source="pubmed"}
xref: reaxys:506008 {source="reaxys"}
xref: umbbd.compound:c0236 {source="umbbd.compound"}
xref: wikipedia.en:Dimethyl_sulfoxide {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H6OS" xsd:string
property_value: chemrof:inchi_key_string "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" xsd:string
property_value: chemrof:mass "78.136" xsd:decimal
property_value: chemrof:monoisotopic_mass "78.01394" xsd:decimal
property_value: chemrof:smiles_string "CS(C)=O" xsd:string

[Term]
id: CHEBI:28283
name: capsidiol
name: capsidiol 
namespace: chebi_ontology
alt_id: CHEBI:23001
alt_id: CHEBI:3377
def: "An eremophilane sesquiterpenoid that is (+)-5-<em>epi</em>-aristolochene bearing additional 1β- and 3α-hydroxy substituents. It is a phytoalexin produced in <em>Nicotiana</em> and <em>Capsicum</em> plant species in response to pathogen attack." []
subset: 3:STAR
synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED [iupac]
synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "Capsidiol" RELATED [kegg.compound]
synonym: "capsidiol" RELATED [uniprot_ft]
xref: agr:IND22792720 {source="agr"}
xref: agr:IND43633624 {source="agr"}
xref: agr:IND44026531 {source="agr"}
xref: agr:IND44039864 {source="agr"}
xref: agr:IND82057124 {source="agr"}
xref: beilstein:2331764 {source="beilstein"}
xref: cas:37208-05-2 {source="cas"}
xref: foodb.food:FDB014812 {source="foodb.food"}
xref: hmdb:HMDB0002352 {source="hmdb"}
xref: kegg.compound:C09627 {source="kegg.compound"}
xref: knapsack:C00003108 {source="knapsack"}
xref: lipidmaps:LMPR0103250002 {source="lipidmaps"}
xref: metacyc.compound:CPD-4661 {source="metacyc.compound"}
xref: pubmed:12009313 {source="pubmed"}
xref: pubmed:12135497 {source="pubmed"}
xref: pubmed:15497966 {source="pubmed"}
xref: pubmed:18066498 {source="pubmed"}
xref: pubmed:19420326 {source="pubmed"}
xref: pubmed:20822656 {source="pubmed"}
xref: pubmed:24178358 {source="pubmed"}
xref: pubmed:24367019 {source="pubmed"}
xref: pubmed:25203155 {source="pubmed"}
xref: pubmed:29929021 {source="pubmed"}
xref: pubmed:31294452 {source="pubmed"}
xref: pubmed:31864296 {source="pubmed"}
xref: pubmed:32694584 {source="pubmed"}
xref: pubmed:33124100 {source="pubmed"}
xref: pubmed:34395763 {source="pubmed"}
xref: pubmed:8316587 {source="pubmed"}
xref: pubmed:9816674 {source="pubmed"}
xref: wikipedia.en:Capsidiol {source="wikipedia.en"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H24O2" xsd:string
property_value: chemrof:inchi_key_string "BXXSHQYDJWZXPB-OKNSCYNVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1" xsd:string
property_value: chemrof:mass "236.355" xsd:decimal
property_value: chemrof:monoisotopic_mass "236.17763" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1" xsd:string

[Term]
id: CHEBI:28299
name: quercetin 3-O-beta-D-glucofuranoside
namespace: chebi_ontology
alt_id: CHEBI:26478
alt_id: CHEBI:8702
def: "A quercetin <em>O</em>-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a β-glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [kegg.compound]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" RELATED IUPAC:NAME [iupac]
synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [chemidplus]
synonym: "Isoquercitrin" RELATED [kegg.compound]
synonym: "Isoquercitroside" RELATED [chemidplus]
synonym: "Isotrifoliin" RELATED [kegg.compound]
synonym: "Quercetin 3-O-glucoside" RELATED [kegg.compound]
xref: cas:21637-25-2 {source="cas"}
xref: kegg.compound:C05623 {source="kegg.compound"}
xref: reaxys:1444784 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O12" xsd:string
property_value: chemrof:inchi_key_string "OPJZLUXFQFQYAI-GNPVFZCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" xsd:string
property_value: chemrof:mass "464.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "464.09548" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1([C@H](O)CO)O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28300
name: glutamine
namespace: chebi_ontology
alt_id: CHEBI:24316
alt_id: CHEBI:5432
def: "An α-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4." []
subset: 3:STAR
synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [iupac]
synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [jcbn]
synonym: "2-Aminoglutaramic acid" RELATED [kegg.compound]
synonym: "glutamic acid gamma-amide" RELATED [chebi]
synonym: "Glutamin" RELATED [chebi]
synonym: "Glutamine" EXACT [KEGG_COMPOUND]
synonym: "Glutamine" RELATED [kegg.compound]
synonym: "glutamine" EXACT IUPAC:NAME [IUPAC]
synonym: "glutamine" RELATED IUPAC:NAME [iupac]
synonym: "Glutaminsaeure-5-amid" RELATED [chebi]
synonym: "Hgln" RELATED [iupac]
xref: cas:585-21-7 {source="cas"}
xref: cas:6899-04-3 {source="cas"}
xref: gmelin:27318 {source="gmelin"}
xref: kegg.compound:C00303 {source="kegg.compound"}
xref: knapsack:C00001359 {source="knapsack"}
xref: reaxys:1723795 {source="reaxys"}
xref: wikipedia.en:Glutamine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10N2O3" xsd:string
property_value: chemrof:inchi_key_string "ZDXPYRJPNDTMRX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" xsd:string
property_value: chemrof:mass "146.146" xsd:decimal
property_value: chemrof:monoisotopic_mass "146.06914" xsd:decimal
property_value: chemrof:smiles_string "NC(=O)CCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:28327
name: naringenin 7-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:25485
alt_id: CHEBI:7484
def: "A flavanone 7-<em>O</em>-β-<small>D</small>-glucoside that is (<i>S</i>)-naringenin substituted by a β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-naringenin 7-O-beta-D-glucoside" RELATED [uniprot_ft]
synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "Naringenin 7-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Prunin" RELATED [kegg.compound]
xref: cas:529-55-5 {source="cas"}
xref: kegg.compound:C09099 {source="kegg.compound"}
xref: knapsack:C00000998 {source="knapsack"}
xref: pubmed:1896517 {source="pubmed"}
xref: pubmed:20553344 {source="pubmed"}
xref: pubmed:21941631 {source="pubmed"}
xref: pubmed:23202537 {source="pubmed"}
xref: pubmed:23354392 {source="pubmed"}
xref: reaxys:66743 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H22O10" xsd:string
property_value: chemrof:inchi_key_string "DLIKSSGEMUFQOK-SFTVRKLSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" xsd:string
property_value: chemrof:mass "434.397" xsd:decimal
property_value: chemrof:monoisotopic_mass "434.1213" xsd:decimal
property_value: chemrof:smiles_string "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21" xsd:string

[Term]
id: CHEBI:28346
name: mescaline
namespace: chebi_ontology
alt_id: CHEBI:25202
alt_id: CHEBI:6776
def: "A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups." []
subset: 3:STAR
synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" RELATED [chemidplus]
synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4,5-trimethoxyphenyl)ethanamine" RELATED IUPAC:NAME [iupac]
synonym: "3,4,5-trimethoxybenzeneethanamine" RELATED [nist]
synonym: "3,4,5-trimethoxyphenethylamine" RELATED [nist]
synonym: "3,4,5-trimethoxyphenylethylamine" RELATED [chemidplus]
synonym: "Mescalin" RELATED [chemidplus]
synonym: "mescalina" RELATED [chebi]
synonym: "Mescaline" RELATED [kegg.compound]
synonym: "Meskalin" RELATED [chebi]
synonym: "mezcalina" RELATED [chebi]
synonym: "TMPEA" RELATED [nist]
xref: cas:54-04-6 {source="cas"}
xref: drugbank:DB19083 {source="drugbank"}
xref: hmdb:HMDB0254474 {source="hmdb"}
xref: kegg.compound:C06546 {source="kegg.compound"}
xref: knapsack:C00001419 {source="knapsack"}
xref: pubmed:14516493 {source="pubmed"}
xref: pubmed:20890669 {source="pubmed"}
xref: pubmed:22251567 {source="pubmed"}
xref: pubmed:22900815 {source="pubmed"}
xref: pubmed:25036425 {source="pubmed"}
xref: pubmed:35222010 {source="pubmed"}
xref: pubmed:36252614 {source="pubmed"}
xref: pubmed:36319858 {source="pubmed"}
xref: pubmed:37947195 {source="pubmed"}
xref: pubmed:38835170 {source="pubmed"}
xref: reaxys:1374088 {source="reaxys"}
xref: wikipedia.en:Mescaline {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H17NO3" xsd:string
property_value: chemrof:inchi_key_string "RHCSKNNOAZULRK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" xsd:string
property_value: chemrof:mass "211.261" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.12084" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(CCN)cc(OC)c1OC" xsd:string

[Term]
id: CHEBI:28384
name: vitamin K
namespace: chebi_ontology
alt_id: CHEBI:10009
alt_id: CHEBI:27301
alt_id: CHEBI:27307
def: "Any member of a group of fat-soluble 2-methyl-1,4-napthoquinones that exhibit biological activity against vitamin K deficiency. Vitamin K is required for the synthesis of prothrombin and certain other blood coagulation factors." []
subset: 3:STAR
synonym: "Vitamin K" RELATED [kegg.compound]
synonym: "vitamin K vitamer" RELATED [chebi]
synonym: "vitamin K vitamers" RELATED [chebi]
synonym: "vitamine K" RELATED [chebi]
synonym: "vitamins K" RELATED [chebi]
xref: cas:12001-79-5 {source="cas"}
xref: kegg.compound:C01628 {source="kegg.compound"}
xref: metacyc.compound:CPD-11501 {source="metacyc.compound"}
xref: pubmed:26413183 {source="pubmed"}
xref: pubmed:33255760 {source="pubmed"}
xref: pubmed:34109217 {source="pubmed"}
xref: wikipedia.en:Vitamin_K {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H7O2R" xsd:string
property_value: chemrof:smiles_string "*C1=C(C)C(=O)c2ccccc2C1=O" xsd:string

[Term]
id: CHEBI:28412
name: eriodictyol
namespace: chebi_ontology
alt_id: CHEBI:23945
alt_id: CHEBI:4832
alt_id: CHEBI:49606
def: "A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively." []
subset: 3:STAR
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" RELATED [chemidplus]
synonym: "(S)-eriodictyol" RELATED [uniprot_ft]
synonym: "Eriodictiol" RELATED [chemidplus]
synonym: "Eriodictyol" RELATED [kegg.compound]
xref: beilstein:92358 {source="beilstein"}
xref: cas:552-58-9 {source="cas"}
xref: kegg.compound:C05631 {source="kegg.compound"}
xref: knapsack:C00000960 {source="knapsack"}
xref: lipidmaps:LMPK12140002 {source="lipidmaps"}
xref: lipidmaps:LMPK12140432 {source="lipidmaps"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O6" xsd:string
property_value: chemrof:inchi_key_string "SBHXYTNGIZCORC-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1" xsd:string
property_value: chemrof:mass "288.255" xsd:decimal
property_value: chemrof:monoisotopic_mass "288.06339" xsd:decimal
property_value: chemrof:smiles_string "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21" xsd:string

[Term]
id: CHEBI:28425
name: alpha-carotene
namespace: chebi_ontology
alt_id: CHEBI:10215
alt_id: CHEBI:22447
def: "A cyclic carotene with a β- and an ε-ring at opposite ends respectively." []
subset: 3:STAR
synonym: "all-trans-alpha-carotene" RELATED [chemidplus]
synonym: "Alpha-carotene" RELATED [uniprot_ft]
synonym: "alpha-Carotene" RELATED [kegg.compound]
synonym: "beta,epsilon-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "beta,epsilon-carotene" RELATED IUPAC:NAME [iupac]
xref: beilstein:2067408 {source="beilstein"}
xref: beilstein:3227599 {source="beilstein"}
xref: cas:432-70-2 {source="cas"}
xref: hmdb:HMDB0003993 {source="hmdb"}
xref: kegg.compound:C05433 {source="kegg.compound"}
xref: knapsack:C00003765 {source="knapsack"}
xref: lipidmaps:LMPR01070258 {source="lipidmaps"}
xref: pubmed:23620017 {source="pubmed"}
xref: pubmed:24169341 {source="pubmed"}
xref: pubmed:9408998 {source="pubmed"}
xref: reaxys:2682045 {source="reaxys"}
is_a: CHEBI:23042 ! carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56" xsd:string
property_value: chemrof:inchi_key_string "ANVAOWXLWRTKGA-JLTXGRSLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string
property_value: chemrof:mass "536.888" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.4382" xsd:decimal
property_value: chemrof:smiles_string "CC1=CCCC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string

[Term]
id: CHEBI:28427
name: arabinoxylan
namespace: chebi_ontology
alt_id: CHEBI:22602
alt_id: CHEBI:2797
def: "A member of the class of arabinoxylans that consists of a polymer chain of β-(1→4)-linked <small>D</small>-xylopyranose units, many of which are 2- or 3-substituted, or 2,3-disubstituted by α-<small>L</small>-arabinofuranosyl residues." []
subset: 3:STAR
synonym: "Arabinoxylan" RELATED [kegg.compound]
xref: cas:9040-27-1 {source="cas"}
xref: kegg.compound:C01889 {source="kegg.compound"}
xref: pubmed:16659029 {source="pubmed"}
xref: pubmed:21535740 {source="pubmed"}
xref: pubmed:21615152 {source="pubmed"}
is_a: CHEBI:61266 ! hemicellulose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2(C10H16O8)n.(C15H24O12)n.(C5H8O4)n" xsd:string
property_value: chemrof:mass "1056.92" xsd:decimal
property_value: chemrof:monoisotopic_mass "1056.33807" xsd:decimal
property_value: chemrof:smiles_string "*O[C@@H]1CO[C@@H](*)[C@H](O)[C@H]1O.*O[C@@H]1CO[C@@H](*)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O.*O[C@@H]1CO[C@@H](*)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O.*O[C@@H]1CO[C@@H](*)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[a212h-1b_1-5_1*R_4*OR]/1/" xsd:string

[Term]
id: CHEBI:28436
name: delphinidin
namespace: chebi_ontology
alt_id: CHEBI:23600
alt_id: CHEBI:4382
def: "An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera <em>Viola</em> and <em>Delphinium</em>." []
subset: 3:STAR
synonym: "3,3',4',5,5',7-Hexahydroxyflavylium" RELATED [chemidplus]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" RELATED IUPAC:NAME [iupac]
xref: cas:13270-61-6 {source="cas"}
xref: kegg.compound:C05908 {source="kegg.compound"}
xref: knapsack:C00020091 {source="knapsack"}
xref: lipidmaps:LMPK12010001 {source="lipidmaps"}
xref: pubmed:11906973 {source="pubmed"}
xref: pubmed:12871827 {source="pubmed"}
xref: pubmed:16902416 {source="pubmed"}
xref: pubmed:18948740 {source="pubmed"}
xref: pubmed:23129091 {source="pubmed"}
xref: reaxys:1691007 {source="reaxys"}
xref: wikipedia.en:Delphinidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H11O7" xsd:string
property_value: chemrof:inchi_key_string "JKHRCGUTYDNCLE-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1" xsd:string
property_value: chemrof:mass "303.246" xsd:decimal
property_value: chemrof:monoisotopic_mass "303.04993" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1" xsd:string

[Term]
id: CHEBI:28478
name: (2-hydroxyphenyl)acetic acid
namespace: chebi_ontology
alt_id: CHEBI:1169
alt_id: CHEBI:19655
def: "A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria." []
subset: 3:STAR
synonym: "(2-hydroxyphenyl)acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2-hydroxyphenyl)acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "(o-hydroxyphenyl)acetic acid" RELATED [nist]
synonym: "2'-hydroxyphenylacetic acid" RELATED [chebi]
synonym: "2-hydroxybenzeneacetic acid" RELATED [chemidplus]
synonym: "2-hydroxyphenylacetic acid" RELATED [chemidplus]
synonym: "o-hydroxyphenylacetic acid" RELATED [chemidplus]
xref: cas:614-75-5 {source="cas"}
xref: hmdb:HMDB0000669 {source="hmdb"}
xref: kegg.compound:C05852 {source="kegg.compound"}
xref: pdb-ccd:OHP {source="pdb-ccd"}
xref: pubmed:13658992 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:908000 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O3" xsd:string
property_value: chemrof:inchi_key_string "CCVYRRGZDBSHFU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" xsd:string
property_value: chemrof:mass "152.149" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)Cc1ccccc1O" xsd:string

[Term]
id: CHEBI:28499
name: kaempferol
namespace: chebi_ontology
alt_id: CHEBI:24944
alt_id: CHEBI:43598
alt_id: CHEBI:6100
def: "A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment." []
subset: 3:STAR
synonym: "3,4',5,7-Tetrahydroxyflavone" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" RELATED [kegg.compound]
synonym: "5,7,4'-trihydroxyflavonol" RELATED [chemidplus]
synonym: "C.I. 75640" RELATED [kegg.compound]
synonym: "campherol" RELATED [chemidplus]
synonym: "Indigo yellow" RELATED [kegg.compound]
synonym: "Kaempferol" RELATED [chebi]
synonym: "Kaempferol" RELATED [kegg.compound]
synonym: "Kaempherol" RELATED [kegg.compound]
synonym: "Kampherol" RELATED [hmdb]
synonym: "Kempferol" RELATED [kegg.compound]
synonym: "Nimbecetin" RELATED [kegg.compound]
synonym: "Pelargidenolon" RELATED [kegg.compound]
synonym: "Populnetin" RELATED [kegg.compound]
synonym: "Rhamnolutein" RELATED [kegg.compound]
synonym: "Rhamnolutin" RELATED [kegg.compound]
synonym: "Robigenin" RELATED [kegg.compound]
synonym: "Swartziol" RELATED [kegg.compound]
synonym: "Trifolitin" RELATED [kegg.compound]
xref: cas:520-18-3 {source="cas"}
xref: drugbank:DB01852 {source="drugbank"}
xref: hmdb:HMDB0005801 {source="hmdb"}
xref: kegg.compound:C05903 {source="kegg.compound"}
xref: knapsack:C00004565 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5304 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110003 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-90 {source="metacyc.compound"}
xref: pdb-ccd:KMP {source="pdb-ccd"}
xref: pubmed:12592675 {source="pubmed"}
xref: pubmed:15234754 {source="pubmed"}
xref: pubmed:17426744 {source="pubmed"}
xref: pubmed:17551714 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: reaxys:304401 {source="reaxys"}
xref: wikipedia.en:kaempferol {source="wikipedia.en"}
is_a: CHEBI:28802 ! flavonols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O6" xsd:string
property_value: chemrof:inchi_key_string "IYRMWMYZSQPJKC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" xsd:string
property_value: chemrof:mass "286.239" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:28510
name: pelargonidin chloride
namespace: chebi_ontology
alt_id: CHEBI:7950
def: "An anthocyanidin chloride that has pelargonidin as the cationic counterpart." []
subset: 3:STAR
synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [chemidplus]
synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED IUPAC:NAME [iupac]
synonym: "Pelargonidin" RELATED [kegg.compound]
synonym: "Pelargonidin chloride" RELATED [kegg.compound]
synonym: "Pelargonidol chloride" RELATED [kegg.compound]
xref: cas:134-04-3 {source="cas"}
xref: hmdb:HMDB0003263 {source="hmdb"}
xref: kegg.compound:C05904 {source="kegg.compound"}
xref: metacyc.compound:PELARGONIDIN-CMPD {source="metacyc.compound"}
xref: pubmed:17579891 {source="pubmed"}
xref: reaxys:3922945 {source="reaxys"}
is_a: CHEBI:38695 ! anthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H11O5.Cl" xsd:string
property_value: chemrof:inchi_key_string "YPVZJXMTXCOTJN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H" xsd:string
property_value: chemrof:mass "306.701" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.0295" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1.[Cl-]" xsd:string

[Term]
id: CHEBI:28527
name: rutin
namespace: chebi_ontology
alt_id: CHEBI:26585
alt_id: CHEBI:45398
alt_id: CHEBI:8923
def: "A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [kegg.compound]
synonym: "3-Rhamnoglucosylquercetin" RELATED [chemidplus]
synonym: "3-Rutinosyl quercetin" RELATED [chemidplus]
synonym: "Phytomelin" RELATED [kegg.compound]
synonym: "Quercetin 3-rutinoside" RELATED [kegg.compound]
synonym: "Quercetin-3-rutinoside" RELATED [kegg.compound]
synonym: "Rutin" RELATED [kegg.compound]
synonym: "Rutoside" RELATED [kegg.compound]
xref: cas:153-18-4 {source="cas"}
xref: drugbank:DB01698 {source="drugbank"}
xref: drugcentral:3535 {source="drugcentral"}
xref: hmdb:HMDB0003249 {source="hmdb"}
xref: kegg.compound:C05625 {source="kegg.compound"}
xref: kegg.drug:D00190 {source="kegg.drug"}
xref: kegg.drug:D08499 {source="kegg.drug"}
xref: knapsack:C00005413 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2457 {source="lincs.smallmolecule"}
xref: metacyc.compound:RUTIN {source="metacyc.compound"}
xref: pdb-ccd:RUT {source="pdb-ccd"}
xref: pubmed:14979715 {source="pubmed"}
xref: pubmed:15601236 {source="pubmed"}
xref: pubmed:20701244 {source="pubmed"}
xref: pubmed:30307940 {source="pubmed"}
xref: pubmed:31382673 {source="pubmed"}
xref: pubmed:33917795 {source="pubmed"}
xref: reaxys:75455 {source="reaxys"}
xref: wikipedia.en:Rutin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O16" xsd:string
property_value: chemrof:inchi_key_string "IKGXIBQEEMLURG-NVPNHPEKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" xsd:string
property_value: chemrof:mass "610.521" xsd:decimal
property_value: chemrof:monoisotopic_mass "610.15338" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28554
name: ajugose
namespace: chebi_ontology
alt_id: CHEBI:10281
alt_id: CHEBI:22452
def: "A hexasaccharide that is verbascose which has an additional unit of α-<small>D</small>-galactopyranose attached by a 1→6 glycosidic linkage to the terminal galactosyl residue." []
subset: 3:STAR
synonym: "Ajugose" RELATED [kegg.compound]
synonym: "alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose" RELATED [kegg.compound]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [chebi]
xref: cas:512-72-1 {source="cas"}
xref: kegg.compound:C08238 {source="kegg.compound"}
xref: knapsack:C00001133 {source="knapsack"}
xref: metacyc.compound:CPD-8066 {source="metacyc.compound"}
xref: pubmed:15998152 {source="pubmed"}
xref: pubmed:16716272 {source="pubmed"}
xref: pubmed:7445755 {source="pubmed"}
xref: reaxys:78323 {source="reaxys"}
is_a: CDNO:0000047 ! nondigestible oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C36H62O31" xsd:string
property_value: chemrof:inchi_key_string "NCIHJQNXRKJRMJ-HKJJPIHFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1" xsd:string
property_value: chemrof:mass "990.861" xsd:decimal
property_value: chemrof:monoisotopic_mass "990.32751" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/3,6,5/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3-3-3-3/a1-b2_a6-c1_c6-d1_d6-e1_e6-f1" xsd:string

[Term]
id: CHEBI:28586
name: verbascose
namespace: chebi_ontology
alt_id: CHEBI:10371
alt_id: CHEBI:22764
def: "A pentasaccharide that is stachiose which has an additional unit of α-<small>D</small>-galactopyranose attached by a 1→6 glycosidic linkage to the terminal galactosyl residue." []
subset: 3:STAR
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [kegg.compound]
synonym: "beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [chebi]
synonym: "D-verbascose" RELATED [chemidplus]
xref: cas:546-62-3 {source="cas"}
xref: kegg.compound:C08252 {source="kegg.compound"}
xref: kegg.glycan:G00564 {source="kegg.glycan"}
xref: knapsack:C00001154 {source="knapsack"}
xref: metacyc.compound:CPD-8065 {source="metacyc.compound"}
xref: pubmed:11675396 {source="pubmed"}
xref: pubmed:22608234 {source="pubmed"}
xref: reaxys:77323 {source="reaxys"}
is_a: CHEBI:74961 ! raffinose family oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H52O26" xsd:string
property_value: chemrof:inchi_key_string "FLUADVWHMHPUCG-SWPIJASHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1" xsd:string
property_value: chemrof:mass "828.72" xsd:decimal
property_value: chemrof:monoisotopic_mass "828.27468" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/3,5,4/[a2122h-1a_1-5][ha122h-2b_2-5][a2112h-1a_1-5]/1-2-3-3-3/a1-b2_a6-c1_c6-d1_d6-e1" xsd:string

[Term]
id: CHEBI:28591
name: guaiacol
namespace: chebi_ontology
alt_id: CHEBI:24434
alt_id: CHEBI:5549
def: "A  monomethoxybenzene that consists of phenol with a methoxy substituent at the <em>ortho</em> position." []
subset: 3:STAR
synonym: "1-Hydroxy-2-methoxybenzene" RELATED [chemidplus]
synonym: "2-Hydroxyanisole" RELATED [chemidplus]
synonym: "2-methoxyphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "2-methoxyphenol" RELATED IUPAC:NAME [iupac]
synonym: "Catechol monomethyl ether" RELATED [kegg.compound]
synonym: "Guaiacol" RELATED [kegg.compound]
synonym: "guaiacol" RELATED [uniprot_ft]
synonym: "o-Methoxyphenol" RELATED [kegg.compound]
xref: cas:90-05-1 {source="cas"}
xref: drugcentral:1334 {source="drugcentral"}
xref: hmdb:HMDB0001398 {source="hmdb"}
xref: kegg.compound:C01502 {source="kegg.compound"}
xref: kegg.compound:C15572 {source="kegg.compound"}
xref: kegg.drug:D00117 {source="kegg.drug"}
xref: knapsack:C00002654 {source="knapsack"}
xref: knapsack:C00029459 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6001 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-400 {source="metacyc.compound"}
xref: patent:RU94026717 {source="patent"}
xref: pdb-ccd:JZ3 {source="pdb-ccd"}
xref: pubmed:22103597 {source="pubmed"}
xref: pubmed:23587706 {source="pubmed"}
xref: pubmed:24295708 {source="pubmed"}
xref: reaxys:508112 {source="reaxys"}
xref: wikipedia.en:Guaiacol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8O2" xsd:string
property_value: chemrof:inchi_key_string "LHGVFZTZFXWLCP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" xsd:string
property_value: chemrof:mass "124.139" xsd:decimal
property_value: chemrof:monoisotopic_mass "124.05243" xsd:decimal
property_value: chemrof:smiles_string "COc1ccccc1O" xsd:string

[Term]
id: CHEBI:28600
name: farnesol
name: farnesol 
namespace: chebi_ontology
alt_id: CHEBI:24013
alt_id: CHEBI:24014
alt_id: CHEBI:4978
def: "A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1." []
subset: 3:STAR
synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [chemidplus]
synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [nist]
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED IUPAC:NAME [iupac]
synonym: "Farnesol" RELATED [kegg.compound]
synonym: "farnesol" RELATED [uniprot_ft]
synonym: "farnesyl alcohol" RELATED [nist]
xref: cas:4602-84-0 {source="cas"}
xref: drugbank:DB02509 {source="drugbank"}
xref: hmdb:HMDB0004305 {source="hmdb"}
xref: kegg.compound:C01493 {source="kegg.compound"}
xref: knapsack:C00003132 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5398 {source="lincs.smallmolecule"}
xref: pubmed:17640272 {source="pubmed"}
xref: pubmed:19402910 {source="pubmed"}
xref: pubmed:23902158 {source="pubmed"}
xref: pubmed:24987733 {source="pubmed"}
xref: reaxys:1763926 {source="reaxys"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H26O" xsd:string
property_value: chemrof:inchi_key_string "CRDAMVZIKSXKFV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" xsd:string
property_value: chemrof:mass "222.372" xsd:decimal
property_value: chemrof:monoisotopic_mass "222.19837" xsd:decimal
property_value: chemrof:smiles_string "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C" xsd:string

[Term]
id: CHEBI:28604
name: isofucosterol
namespace: chebi_ontology
alt_id: CHEBI:10541
alt_id: CHEBI:24895
alt_id: CHEBI:6016
def: "A 3β-sterol consisting of stigmastan-3β-ol with double bonds at positions 5 and 24(28). The double bond at postion 24(28) adopts a <i>Z</i>-configuration." []
subset: 3:STAR
synonym: "(24Z)-24-ethylcholesta-5,24(28)-dien-3beta-ol" RELATED [chemidplus]
synonym: "(24Z)-ethylidenecholesterol" RELATED [chemidplus]
synonym: "(24Z)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(24Z)-stigmasta-5,24(28)-dien-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "(3beta)-stigmasta-5,24(28)-dien-3-ol" RELATED [chemidplus]
synonym: "(3beta,24Z)-stigmasta-5,24(28)-dien-3-ol" RELATED [chemidplus]
synonym: "(Z)-24-ethylcholesta-5,24(28)-dien-3beta-ol" RELATED [chemidplus]
synonym: "(Z)-24-ethylidenecholesterol" RELATED [hmdb]
synonym: "(Z)-stigmasta-5,24(28)-dien-3beta-ol" RELATED [chemidplus]
synonym: "24Z-ethylidene-cholest-5-en-3beta-ol" RELATED [lipidmaps]
synonym: "28-isofucosterol" RELATED [chemidplus]
synonym: "Delta(5)-avenasterol" RELATED [kegg.compound]
synonym: "delta5-avenasterol" RELATED [kegg.compound]
synonym: "isofucosterol" RELATED [lipidmaps]
xref: cas:18472-36-1 {source="cas"}
xref: cas:481-14-1 {source="cas"}
xref: foodb.food:FDB012493 {source="foodb.food"}
xref: hmdb:HMDB0002374 {source="hmdb"}
xref: kegg.compound:C08821 {source="kegg.compound"}
xref: knapsack:C00003656 {source="knapsack"}
xref: lipidmaps:LMST01040145 {source="lipidmaps"}
xref: metacyc.compound:CPD-4127 {source="metacyc.compound"}
xref: pubmed:1186438 {source="pubmed"}
xref: pubmed:16481154 {source="pubmed"}
xref: pubmed:17123816 {source="pubmed"}
xref: pubmed:24684169 {source="pubmed"}
xref: pubmed:2775538 {source="pubmed"}
xref: pubmed:5343809 {source="pubmed"}
xref: pubmed:7595097 {source="pubmed"}
xref: wikipedia.en:Isofucosterol {source="wikipedia.en"}
is_a: CHEBI:166888 ! avenasterol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H48O" xsd:string
property_value: chemrof:inchi_key_string "OSELKOCHBMDKEJ-WGMIZEQOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "412.702" xsd:decimal
property_value: chemrof:monoisotopic_mass "412.37052" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC/C(=C/C)C(C)C" xsd:string

[Term]
id: CHEBI:28620
name: licoisoflavone A
namespace: chebi_ontology
alt_id: CHEBI:25034
alt_id: CHEBI:6455
def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'." []
subset: 3:STAR
synonym: "2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone" RELATED [kegg.compound]
synonym: "3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Licoisoflavone A" RELATED [kegg.compound]
synonym: "phaseoluteone" RELATED [chebi]
xref: cas:66056-19-7 {source="cas"}
xref: hmdb:HMDB0034125 {source="hmdb"}
xref: kegg.compound:C10486 {source="kegg.compound"}
xref: knapsack:C00002542 {source="knapsack"}
xref: lipidmaps:LMPK12050286 {source="lipidmaps"}
xref: metacyc.compound:CPD-6643 {source="metacyc.compound"}
xref: pubmed:11499034 {source="pubmed"}
xref: pubmed:11783953 {source="pubmed"}
xref: pubmed:23074904 {source="pubmed"}
xref: reaxys:1663610 {source="reaxys"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H18O6" xsd:string
property_value: chemrof:inchi_key_string "KCUZCRLRQVRBBV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3" xsd:string
property_value: chemrof:mass "354.358" xsd:decimal
property_value: chemrof:monoisotopic_mass "354.11034" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O" xsd:string

[Term]
id: CHEBI:28623
name: campesterol
namespace: chebi_ontology
alt_id: CHEBI:22994
alt_id: CHEBI:3342
subset: 3:STAR
synonym: "(24R)ergost-5-en-3beta-ol" RELATED [iupac]
synonym: "campest-5-en-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "campest-5-en-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "Campesterol" RELATED [kegg.compound]
synonym: "campesterol" RELATED [uniprot_ft]
xref: cas:474-62-4 {source="cas"}
xref: kegg.compound:C01789 {source="kegg.compound"}
xref: knapsack:C00003647 {source="knapsack"}
xref: lipidmaps:LMST01030097 {source="lipidmaps"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H48O" xsd:string
property_value: chemrof:inchi_key_string "SGNBVLSWZMBQTH-PODYLUTMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string
property_value: chemrof:mass "400.691" xsd:decimal
property_value: chemrof:monoisotopic_mass "400.37052" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CC[C@@H](C)C(C)C" xsd:string

[Term]
id: CHEBI:28631
name: 3-phenylpropionic acid
namespace: chebi_ontology
alt_id: CHEBI:26002
alt_id: CHEBI:26005
alt_id: CHEBI:43112
alt_id: CHEBI:8103
def: "A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group." []
subset: 3:STAR
synonym: "3-Phenyl-propionic acid" RELATED [kegg.compound]
synonym: "3-Phenylpropanoic acid" EXACT [KEGG_COMPOUND]
synonym: "3-Phenylpropanoic acid" RELATED [kegg.compound]
synonym: "3-phenylpropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-phenylpropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-phenylpropionic acid" RELATED [chemidplus]
synonym: "3-phenylpropionic acid" RELATED [kegg.compound]
synonym: "3-Phenylpropionsaeure" RELATED [chebi]
synonym: "3PP" RELATED [drugbank]
synonym: "benzenepropanoic acid" RELATED [chemidplus]
synonym: "benzenepropionic acid" RELATED [nist]
synonym: "benzylacetic acid" RELATED [chemidplus]
synonym: "beta-phenylpropionic acid" RELATED [nist]
synonym: "dihydrocinnamic acid" RELATED [nist]
synonym: "HYDROCINNAMIC ACID" RELATED [pdb-ccd]
synonym: "Hydrozimtsaeure" RELATED [chebi]
synonym: "Phenylpropanoate" RELATED [kegg.compound]
xref: cas:501-52-0 {source="cas"}
xref: drugbank:DB02024 {source="drugbank"}
xref: ecmdb:ECMDB00764 {source="ecmdb"}
xref: gmelin:102198 {source="gmelin"}
xref: hmdb:HMDB0000764 {source="hmdb"}
xref: kegg.compound:C05629 {source="kegg.compound"}
xref: metacyc.compound:3-PHENYLPROPIONATE {source="metacyc.compound"}
xref: pdb-ccd:HCI {source="pdb-ccd"}
xref: pubmed:18062653 {source="pubmed"}
xref: pubmed:20972783 {source="pubmed"}
xref: pubmed:23470767 {source="pubmed"}
xref: pubmed:24216280 {source="pubmed"}
xref: reaxys:907515 {source="reaxys"}
xref: wikipedia.en:Phenylpropanoic_acid {source="wikipedia.en"}
is_a: CHEBI:18135 ! catechol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O2" xsd:string
property_value: chemrof:inchi_key_string "XMIIGOLPHOKFCH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" xsd:string
property_value: chemrof:mass "150.177" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.06808" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CCc1ccccc1" xsd:string

[Term]
id: CHEBI:28647
name: 3-O-methylgallic acid
namespace: chebi_ontology
alt_id: CHEBI:1615
def: "A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether." []
subset: 3:STAR
synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3,4-dihydroxy-5-methoxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-O-Methylgallic acid" RELATED [kegg.compound]
synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [chemidplus]
synonym: "gallic acid 3-methyl ether" RELATED [chebi]
xref: cas:3934-84-7 {source="cas"}
xref: kegg.compound:C05616 {source="kegg.compound"}
xref: reaxys:2695762 {source="reaxys"}
is_a: CHEBI:18135 ! catechol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O5" xsd:string
property_value: chemrof:inchi_key_string "KWCCUYSXAYTNKA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)" xsd:string
property_value: chemrof:mass "184.147" xsd:decimal
property_value: chemrof:monoisotopic_mass "184.03717" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C(=O)O)cc(O)c1O" xsd:string

[Term]
id: CHEBI:28661
name: gamma-linolenic acid
namespace: chebi_ontology
alt_id: CHEBI:10573
alt_id: CHEBI:24197
def: "A C<small><sub>18</sub></small>, ω-6 acid fatty acid comprising a linolenic acid having <i>cis</i>- double bonds at positions 6, 9 and 12." []
subset: 3:STAR
synonym: "(6,9,12)-linolenic acid" RELATED [iubmb]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [kegg.compound]
synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [chemidplus]
synonym: "18:3 (n-6)" RELATED [chebi]
synonym: "6,9,12-Octadecatrienoic acid" RELATED [kegg.compound]
synonym: "6-cis,9-cis,12-cis-octadecatrienoic acid" RELATED [chebi]
synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [chebi]
synonym: "C18:3 (n-6)" RELATED [chebi]
synonym: "C18:3, n-6,9,12 all-cis" RELATED [chebi]
synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [chebi]
synonym: "gamma-Linolenic acid" RELATED [kegg.compound]
synonym: "gamma-Linolensaeure" RELATED [chebi]
synonym: "gamoleic acid" RELATED [chebi]
synonym: "Gamolenic acid" RELATED [kegg.compound]
synonym: "gamolenic acid" RELATED [chemidplus]
synonym: "GLA" RELATED [chebi]
synonym: "Octadeca-6,9,12-triensaeure" RELATED [chebi]
xref: cas:506-26-3 {source="cas"}
xref: drugcentral:1276 {source="drugcentral"}
xref: hmdb:HMDB0003073 {source="hmdb"}
xref: kegg.compound:C06426 {source="kegg.compound"}
xref: kegg.drug:D07213 {source="kegg.drug"}
xref: knapsack:C00001226 {source="knapsack"}
xref: lipidmaps:LMFA01030141 {source="lipidmaps"}
xref: metacyc.compound:CPD-8117 {source="metacyc.compound"}
xref: pubmed:11385052 {source="pubmed"}
xref: pubmed:24435467 {source="pubmed"}
xref: pubmed:9732298 {source="pubmed"}
xref: reaxys:1712253 {source="reaxys"}
xref: wikipedia.en:Gamma-Linolenic_acid {source="wikipedia.en"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H30O2" xsd:string
property_value: chemrof:inchi_key_string "VZCCETWTMQHEPK-QNEBEIHSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" xsd:string
property_value: chemrof:mass "278.436" xsd:decimal
property_value: chemrof:monoisotopic_mass "278.22458" xsd:decimal
property_value: chemrof:smiles_string "CCCCC/C=CC/C=CC/C=CCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28705
name: narirutin
namespace: chebi_ontology
alt_id: CHEBI:25489
alt_id: CHEBI:7486
def: "A disaccharide derivative that is (<i>S</i>)-naringenin substituted by a 6-<em>O</em>-(6-deoxy-α-<small>L</small>-mannopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Isonaringenin" RELATED [chemidplus]
synonym: "Isonaringin" RELATED [chemidplus]
synonym: "Naringenin 7-O-rutinoside" RELATED [kegg.compound]
synonym: "Narirutin" RELATED [kegg.compound]
xref: cas:14259-46-2 {source="cas"}
xref: hmdb:HMDB0033740 {source="hmdb"}
xref: kegg.compound:C09793 {source="kegg.compound"}
xref: knapsack:C00000984 {source="knapsack"}
xref: lipidmaps:LMPK12140236 {source="lipidmaps"}
xref: metacyc.compound:CPD-7059 {source="metacyc.compound"}
xref: pubmed:20100535 {source="pubmed"}
xref: pubmed:22813871 {source="pubmed"}
xref: pubmed:22903244 {source="pubmed"}
xref: pubmed:23301602 {source="pubmed"}
xref: reaxys:1361182 {source="reaxys"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H32O14" xsd:string
property_value: chemrof:inchi_key_string "HXTFHSYLYXVTHC-AJHDJQPGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" xsd:string
property_value: chemrof:mass "580.539" xsd:decimal
property_value: chemrof:monoisotopic_mass "580.17921" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28709
name: eriocitrin
namespace: chebi_ontology
alt_id: CHEBI:23944
alt_id: CHEBI:4831
def: "A disaccharide derivative that consists of eriodictyol substituted by a 6-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Eriocitrin" RELATED [kegg.compound]
synonym: "Eriodictioside" RELATED [chemidplus]
synonym: "Eriodictyol 7-O-rutinoside" RELATED [kegg.compound]
xref: agr:IND43874123 {source="agr"}
xref: beilstein:1304401 {source="beilstein"}
xref: cas:13463-28-0 {source="cas"}
xref: kegg.compound:C09732 {source="kegg.compound"}
xref: knapsack:C00008295 {source="knapsack"}
xref: lipidmaps:LMPK12140366 {source="lipidmaps"}
xref: pubmed:12551749 {source="pubmed"}
xref: pubmed:15315375 {source="pubmed"}
xref: pubmed:17690486 {source="pubmed"}
xref: pubmed:9688172 {source="pubmed"}
xref: reaxys:7846058 {source="reaxys"}
is_a: CHEBI:28412 ! eriodictyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H32O15" xsd:string
property_value: chemrof:inchi_key_string "OMQADRGFMLGFJF-MNPJBKLOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" xsd:string
property_value: chemrof:mass "596.538" xsd:decimal
property_value: chemrof:monoisotopic_mass "596.17412" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28716
name: palmitoleic acid
namespace: chebi_ontology
alt_id: CHEBI:25836
alt_id: CHEBI:44696
alt_id: CHEBI:7897
def: "A hexadec-9-enoic acid in which the double bond at position C-9 has <em>cis</em> configuration." []
subset: 3:STAR
synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9Z)-hexadec-9-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9Z)-Hexadecenoic acid" RELATED [kegg.compound]
synonym: "(Z)-9-hexadecenoic acid" RELATED [chebi]
synonym: "(Z)-hexadec-9-enoic acid" RELATED [chemidplus]
synonym: "16:1Delta9" RELATED [chebi]
synonym: "9-cis-hexadecenoic acid" RELATED [chebi]
synonym: "cis-9-Hexadecenoic acid" RELATED [kegg.compound]
synonym: "cis-9-Palmitoleic acid" RELATED [hmdb]
synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [chebi]
synonym: "cis-delta-9-Hexadecenoic acid" RELATED [hmdb]
synonym: "cis-Palmitoleic acid" RELATED [hmdb]
synonym: "Oleopalmitic acid" RELATED [hmdb]
synonym: "PALMITOLEIC ACID" RELATED [pdb-ccd]
synonym: "Palmitoleic acid" RELATED [kegg.compound]
synonym: "palmitolinoleic acid" RELATED [nist]
synonym: "zoomaric acid" RELATED [lipidmaps]
synonym: "Zoomeric acid" RELATED [hmdb]
xref: cas:373-49-9 {source="cas"}
xref: drugbank:DB04257 {source="drugbank"}
xref: hmdb:HMDB0003229 {source="hmdb"}
xref: kegg.compound:C08362 {source="kegg.compound"}
xref: knapsack:C00001234 {source="knapsack"}
xref: knapsack:C00029354 {source="knapsack"}
xref: lipidmaps:LMFA01030056 {source="lipidmaps"}
xref: pdb-ccd:PAM {source="pdb-ccd"}
xref: pubmed:19761868 {source="pubmed"}
xref: pubmed:24362891 {source="pubmed"}
xref: reaxys:1725389 {source="reaxys"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H30O2" xsd:string
property_value: chemrof:inchi_key_string "SECPZKHBENQXJG-FPLPWBNLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" xsd:string
property_value: chemrof:mass "254.414" xsd:decimal
property_value: chemrof:monoisotopic_mass "254.22458" xsd:decimal
property_value: chemrof:smiles_string "CCCCCC/C=CCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28741
name: sodium fluoride
namespace: chebi_ontology
alt_id: CHEBI:26713
alt_id: CHEBI:9178
def: "A metal fluoride salt with a Na(+) counterion." []
subset: 3:STAR
synonym: "NaF" RELATED [iupac]
synonym: "Sodium fluoride" EXACT [KEGG_COMPOUND]
synonym: "Sodium fluoride" RELATED [kegg.compound]
synonym: "sodium fluoride" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium fluoride" RELATED IUPAC:NAME [iupac]
xref: cas:7681-49-4 {source="cas"}
xref: kegg.compound:C08142 {source="kegg.compound"}
xref: kegg.drug:D00943 {source="kegg.drug"}
xref: wikipedia.en:Sodium_Fluoride {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "F.Na" xsd:string
property_value: chemrof:inchi_key_string "PUZPDOWCWNUUKD-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/FH.Na/h1H;/q;+1/p-1" xsd:string
property_value: chemrof:mass "41.988" xsd:decimal
property_value: chemrof:monoisotopic_mass "41.98817" xsd:decimal
property_value: chemrof:smiles_string "[F-].[Na+]" xsd:string

[Term]
id: CHEBI:28757
name: fructose
namespace: chebi_ontology
alt_id: CHEBI:24104
alt_id: CHEBI:24110
alt_id: CHEBI:5172
def: "A ketohexose that is an isomer of glucose." []
subset: 3:STAR
synonym: "arabino-hex-2-ulose" EXACT IUPAC:NAME [IUPAC]
synonym: "arabino-hex-2-ulose" RELATED IUPAC:NAME [iupac]
synonym: "arabino-Hexulose" RELATED [kegg.compound]
synonym: "Fru" RELATED [jcbn]
synonym: "Fruchtzucker" RELATED [chebi]
synonym: "Fructose" EXACT [KEGG_COMPOUND]
synonym: "Fructose" RELATED [kegg.compound]
synonym: "fructose" EXACT IUPAC:NAME [IUPAC]
synonym: "fructose" RELATED IUPAC:NAME [iupac]
synonym: "Fruktose" RELATED [chebi]
xref: cas:30237-26-4 {source="cas"}
xref: drugbank:DB04173 {source="drugbank"}
xref: kegg.compound:C01496 {source="kegg.compound"}
xref: wikipedia.en:Fructose {source="wikipedia.en"}
is_a: CDNO:0000004 ! free sugar
is_a: CHEBI:35381 ! monosaccharide

[Term]
id: CHEBI:28775
name: hesperidin
namespace: chebi_ontology
alt_id: CHEBI:24530
alt_id: CHEBI:5682
def: "A disaccharide derivative that consists of hesperetin substituted by a 6-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-hesperidin" RELATED [uniprot_ft]
synonym: "(S)-(-)-hesperidin" RELATED [chemidplus]
synonym: "Cirantin" RELATED [chemidplus]
synonym: "Ciratin" RELATED [kegg.compound]
synonym: "Hesperetin 7-O-rutinoside" RELATED [kegg.compound]
synonym: "Hesperidin" RELATED [kegg.compound]
synonym: "Hesperidoside" RELATED [chemidplus]
xref: cas:520-26-3 {source="cas"}
xref: drugbank:DB04703 {source="drugbank"}
xref: hmdb:HMDB0003265 {source="hmdb"}
xref: kegg.compound:C09755 {source="kegg.compound"}
xref: kegg.drug:D01038 {source="kegg.drug"}
xref: knapsack:C00000970 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2858 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-7075 {source="metacyc.compound"}
xref: reaxys:75140 {source="reaxys"}
xref: wikipedia.en:Hesperidin {source="wikipedia.en"}
is_a: CHEBI:28230 ! hesperetin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H34O15" xsd:string
property_value: chemrof:inchi_key_string "QUQPHWDTPGMPEX-QJBIFVCTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" xsd:string
property_value: chemrof:mass "610.565" xsd:decimal
property_value: chemrof:monoisotopic_mass "610.18977" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O" xsd:string

[Term]
id: CHEBI:28777
name: liquiritigenin
namespace: chebi_ontology
alt_id: CHEBI:25065
alt_id: CHEBI:42001
alt_id: CHEBI:6501
def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of <em>Glycyrrhizae uralensis</em>, it is a selective agonist for oestrogen receptor β." []
subset: 3:STAR
synonym: "(-)-liquiritigenin" RELATED [chebi]
synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-liquiritigenin" RELATED [uniprot_ft]
synonym: "(2S)-liquiritigenin" RELATED [chembl]
synonym: "4',7-Dihydroxyflavanone" RELATED [chemidplus]
synonym: "7,4'-Dihydroxyflavanone" RELATED [kegg.compound]
synonym: "7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [pdb-ccd]
synonym: "Liquiritigenin" RELATED [kegg.compound]
xref: cas:578-86-9 {source="cas"}
xref: hmdb:HMDB0029519 {source="hmdb"}
xref: kegg.compound:C09762 {source="kegg.compound"}
xref: knapsack:C00000977 {source="knapsack"}
xref: lipidmaps:LMPK12140061 {source="lipidmaps"}
xref: pdb-ccd:DFV {source="pdb-ccd"}
xref: pubmed:17950610 {source="pubmed"}
xref: pubmed:18177995 {source="pubmed"}
xref: pubmed:21866899 {source="pubmed"}
xref: reaxys:3593780 {source="reaxys"}
xref: wikipedia.en:Liquiritigenin {source="wikipedia.en"}
is_a: CHEBI:24697 ! hydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O4" xsd:string
property_value: chemrof:inchi_key_string "FURUXTVZLHCCNA-AWEZNQCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1" xsd:string
property_value: chemrof:mass "256.257" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.07356" xsd:decimal
property_value: chemrof:smiles_string "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21" xsd:string

[Term]
id: CHEBI:28790
name: serotonin
namespace: chebi_ontology
alt_id: CHEBI:1420
alt_id: CHEBI:26652
alt_id: CHEBI:49894
def: "A primary amino compound that is the 5-hydroxy derivative of tryptamine." []
subset: 3:STAR
synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" EXACT [KEGG_COMPOUND]
synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [kegg.compound]
synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(2-aminoethyl)-1H-indol-5-ol" RELATED IUPAC:NAME [iupac]
synonym: "5-HT" RELATED [iuphar]
synonym: "5-Hydroxytryptamine" RELATED [kegg.compound]
synonym: "Enteramine" RELATED [kegg.compound]
synonym: "SEROTONIN" RELATED [pdb-ccd]
synonym: "Serotonin" RELATED [kegg.compound]
synonym: "serotonine" RELATED [chebi]
synonym: "thrombocytin" RELATED [chemidplus]
synonym: "thrombotonin" RELATED [chemidplus]
xref: cas:50-67-9 {source="cas"}
xref: gmelin:1861995 {source="gmelin"}
xref: hmdb:HMDB0000259 {source="hmdb"}
xref: kegg.compound:C00780 {source="kegg.compound"}
xref: knapsack:C00001429 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6589 {source="lincs.smallmolecule"}
xref: metacyc.compound:SEROTONIN {source="metacyc.compound"}
xref: pdb-ccd:SRO {source="pdb-ccd"}
xref: pubmed:18593914 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:24136337 {source="pubmed"}
xref: reaxys:143524 {source="reaxys"}
xref: wikipedia.en:Serotonin {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H12N2O" xsd:string
property_value: chemrof:inchi_key_string "QZAYGJVTTNCVMB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" xsd:string
property_value: chemrof:mass "176.219" xsd:decimal
property_value: chemrof:monoisotopic_mass "176.09496" xsd:decimal
property_value: chemrof:smiles_string "NCCc1cnc2ccc(O)cc12" xsd:string

[Term]
id: CHEBI:28792
name: erucic acid
namespace: chebi_ontology
alt_id: CHEBI:23275
alt_id: CHEBI:4836
def: "A docosenoic acid having a <i>cis</i>- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers." []
subset: 3:STAR
synonym: "(13Z)-13-docosenoic acid" RELATED [nist]
synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(13Z)-docos-13-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(13Z)-Docosenoic acid" RELATED [kegg.compound]
synonym: "(Z)-13-docosenoic acid" RELATED [nist]
synonym: "(Z)-docos-13-enoic acid" RELATED [chemidplus]
synonym: "13-cis-docosenoic acid" RELATED [chemidplus]
synonym: "22:1omega9" RELATED [chebi]
synonym: "C22:1n-9" RELATED [lipidmaps]
synonym: "cis-13-Docosenoic acid" RELATED [kegg.compound]
synonym: "cis-Delta(13)-docosenoic acid" RELATED [chebi]
synonym: "cis-eruic acid" RELATED [lipidmaps]
synonym: "docos-13c-enoic acid" RELATED [chebi]
synonym: "Erucasaeure" RELATED [chebi]
synonym: "Erucic acid" RELATED [kegg.compound]
xref: cas:112-86-7 {source="cas"}
xref: gmelin:177365 {source="gmelin"}
xref: hmdb:HMDB0002068 {source="hmdb"}
xref: kegg.compound:C08316 {source="kegg.compound"}
xref: knapsack:C00001217 {source="knapsack"}
xref: lipidmaps:LMFA01030089 {source="lipidmaps"}
xref: metacyc.compound:CPD-14292 {source="metacyc.compound"}
xref: pubmed:1170010 {source="pubmed"}
xref: pubmed:7847331 {source="pubmed"}
xref: reaxys:1728049 {source="reaxys"}
xref: wikipedia.en:Erucic_acid {source="wikipedia.en"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H42O2" xsd:string
property_value: chemrof:inchi_key_string "DPUOLQHDNGRHBS-KTKRTIGZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-" xsd:string
property_value: chemrof:mass "338.576" xsd:decimal
property_value: chemrof:monoisotopic_mass "338.31848" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC/C=CCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28794
name: coumarin
namespace: chebi_ontology
alt_id: CHEBI:101256
alt_id: CHEBI:23402
alt_id: CHEBI:3906
alt_id: CHEBI:41552
def: "A chromenone having the keto group located at the 2-position." []
subset: 3:STAR
synonym: "1,2-Benzopyrone" RELATED [kegg.compound]
synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" RELATED [kegg.compound]
synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone" RELATED [kegg.compound]
synonym: "2H-1-Benzopyran-2-one" RELATED [kegg.compound]
synonym: "2H-benzo[b]pyran-2-one" RELATED [nist]
synonym: "2H-chromen-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2H-chromen-2-one" RELATED IUPAC:NAME [iupac]
synonym: "5,6-Benzo-2-pyrone" RELATED [kegg.compound]
synonym: "Benzo-a-pyrone" RELATED [kegg.compound]
synonym: "Benzo-alpha-pyrone" RELATED [kegg.compound]
synonym: "cis-o-Coumarinic acid lactone" RELATED [kegg.compound]
synonym: "Coumarine" RELATED [kegg.compound]
synonym: "Coumarinic anhydride" RELATED [kegg.compound]
synonym: "Cumarin" RELATED [kegg.compound]
synonym: "o-hydroxycinnamic acid delta-lactone" RELATED [nist]
synonym: "o-Hydroxycinnamic acid lactone" RELATED [kegg.compound]
synonym: "Rattex" RELATED [kegg.compound]
synonym: "Tonka bean camphor" RELATED [kegg.compound]
xref: cas:91-64-5 {source="cas"}
xref: drugbank:DB04665 {source="drugbank"}
xref: drugcentral:738 {source="drugcentral"}
xref: gmelin:165222 {source="gmelin"}
xref: hmdb:HMDB0001218 {source="hmdb"}
xref: kegg.compound:C05851 {source="kegg.compound"}
xref: kegg.drug:D07751 {source="kegg.drug"}
xref: knapsack:C00002460 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2519 {source="lincs.smallmolecule"}
xref: metacyc.compound:COUMARIN {source="metacyc.compound"}
xref: pdb-ccd:COU {source="pdb-ccd"}
xref: pubmed:16086027 {source="pubmed"}
xref: pubmed:16822524 {source="pubmed"}
xref: pubmed:17988284 {source="pubmed"}
xref: pubmed:19025869 {source="pubmed"}
xref: pubmed:20206186 {source="pubmed"}
xref: pubmed:21046436 {source="pubmed"}
xref: pubmed:21462332 {source="pubmed"}
xref: pubmed:21798343 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:8735869 {source="pubmed"}
xref: reaxys:383644 {source="reaxys"}
xref: wikipedia.en:Coumarin {source="wikipedia.en"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H6O2" xsd:string
property_value: chemrof:inchi_key_string "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" xsd:string
property_value: chemrof:mass "146.145" xsd:decimal
property_value: chemrof:monoisotopic_mass "146.03678" xsd:decimal
property_value: chemrof:smiles_string "O=c1ccc2ccccc2o1" xsd:string

[Term]
id: CHEBI:28796
name: fructan
namespace: chebi_ontology
alt_id: CHEBI:24101
alt_id: CHEBI:6434
def: "Polysaccharides composed of fructose residues." []
subset: 3:STAR
synonym: "(2,6-beta-D-Fructosyl)n" RELATED [kegg.compound]
synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [kegg.compound]
synonym: "2,6-beta-D-Fructan" RELATED [kegg.compound]
synonym: "beta-D-Fructan" RELATED [kegg.compound]
synonym: "Fructan" EXACT [KEGG_COMPOUND]
synonym: "Fructan" RELATED [kegg.compound]
synonym: "fructan" EXACT IUPAC:NAME [IUPAC]
synonym: "fructan" RELATED IUPAC:NAME [iupac]
synonym: "fructans" RELATED [chebi]
synonym: "Levan" RELATED [kegg.compound]
synonym: "Levan n" RELATED [kegg.compound]
synonym: "polyfructose" RELATED [chemidplus]
xref: cas:9013-95-0 {source="cas"}
xref: kegg.compound:C01355 {source="kegg.compound"}
xref: kegg.compound:C06215 {source="kegg.compound"}
xref: kegg.glycan:G10499 {source="kegg.glycan"}
xref: kegg.glycan:G10535 {source="kegg.glycan"}
is_a: CDNO:0000008 ! insoluble dietary fibre
is_a: CHEBI:18154 ! polysaccharide
property_value: chemrof:generalized_empirical_formula "(C6H10O5)n" xsd:string

[Term]
id: CHEBI:28802
name: flavonols
namespace: chebi_ontology
alt_id: CHEBI:13639
alt_id: CHEBI:24052
alt_id: CHEBI:71969
def: "Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group." []
subset: 3:STAR
synonym: "3-hydroxyflavones" RELATED [chebi]
synonym: "a flavonol" RELATED [uniprot_ft]
xref: metacyc.compound:Flavonols {source="metacyc.compound"}
xref: wikipedia.en:Flavonol {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15HO3R9" xsd:string
property_value: chemrof:mass "229.167" xsd:decimal
property_value: chemrof:monoisotopic_mass "228.99257" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(-c2oc3c(*)c(*)c(*)c(*)c3c(=O)c2O)c(*)c1*" xsd:string

[Term]
id: CHEBI:28808
name: mannan
namespace: chebi_ontology
alt_id: CHEBI:25159
alt_id: CHEBI:6684
subset: 3:STAR
synonym: "Mannan" EXACT [KEGG_COMPOUND]
synonym: "Mannan" RELATED [kegg.compound]
synonym: "mannan" EXACT IUPAC:NAME [IUPAC]
synonym: "mannan" RELATED IUPAC:NAME [iupac]
synonym: "mannans" RELATED [chebi]
synonym: "Mannoglycan" RELATED [kegg.compound]
xref: cas:52002-03-6 {source="cas"}
xref: kegg.compound:C00464 {source="kegg.compound"}
xref: kegg.glycan:G10542 {source="kegg.glycan"}
xref: wikipedia.en:Mannan {source="wikipedia.en"}
is_a: CHEBI:61266 ! hemicellulose

[Term]
id: CHEBI:28814
name: piceatannol
namespace: chebi_ontology
alt_id: CHEBI:1364
alt_id: CHEBI:19862
alt_id: CHEBI:49817
def: "A stilbenol that is <i>trans</i>-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5." []
subset: 3:STAR
synonym: "3,3',4'5-Tetrahydroxystilbene" RELATED [kegg.compound]
synonym: "3,5,3',4'-tetrahydroxystilbene" RELATED [chemidplus]
synonym: "3-hydroxyresveratol" RELATED [chemidplus]
synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol" RELATED IUPAC:NAME [iupac]
synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" RELATED [chebi]
synonym: "Piceatannol" RELATED [kegg.compound]
synonym: "piceatannol" RELATED [uniprot_ft]
xref: beilstein:1879860 {source="beilstein"}
xref: cas:10083-24-6 {source="cas"}
xref: drugbank:DB08399 {source="drugbank"}
xref: hmdb:HMDB0004215 {source="hmdb"}
xref: kegg.compound:C05901 {source="kegg.compound"}
xref: knapsack:C00002895 {source="knapsack"}
xref: lipidmaps:LMPK13090006 {source="lipidmaps"}
xref: pdb-ccd:PIT {source="pdb-ccd"}
xref: pubmed:10425214 {source="pubmed"}
xref: pubmed:10641182 {source="pubmed"}
xref: pubmed:11696049 {source="pubmed"}
xref: pubmed:12044809 {source="pubmed"}
xref: pubmed:15134373 {source="pubmed"}
xref: pubmed:16455243 {source="pubmed"}
xref: pubmed:17409035 {source="pubmed"}
xref: pubmed:17698806 {source="pubmed"}
xref: pubmed:18381677 {source="pubmed"}
xref: pubmed:19237510 {source="pubmed"}
xref: pubmed:19258424 {source="pubmed"}
xref: pubmed:19487074 {source="pubmed"}
xref: pubmed:19527681 {source="pubmed"}
xref: pubmed:20584749 {source="pubmed"}
xref: pubmed:23185430 {source="pubmed"}
xref: pubmed:23426871 {source="pubmed"}
xref: pubmed:23713607 {source="pubmed"}
xref: pubmed:23892029 {source="pubmed"}
xref: pubmed:24470348 {source="pubmed"}
xref: pubmed:24551719 {source="pubmed"}
xref: pubmed:24610083 {source="pubmed"}
xref: pubmed:24625210 {source="pubmed"}
xref: pubmed:24919577 {source="pubmed"}
xref: pubmed:25218158 {source="pubmed"}
xref: pubmed:25322988 {source="pubmed"}
xref: pubmed:25815690 {source="pubmed"}
xref: pubmed:25832644 {source="pubmed"}
xref: pubmed:25837778 {source="pubmed"}
xref: pubmed:26036705 {source="pubmed"}
xref: pubmed:26239705 {source="pubmed"}
xref: pubmed:26297476 {source="pubmed"}
xref: pubmed:26351210 {source="pubmed"}
xref: pubmed:26367737 {source="pubmed"}
xref: pubmed:28128482 {source="pubmed"}
xref: reaxys:1879860 {source="reaxys"}
xref: wikipedia.en:Piceatannol {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H12O4" xsd:string
property_value: chemrof:inchi_key_string "CDRPUGZCRXZLFL-OWOJBTEDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+" xsd:string
property_value: chemrof:mass "244.246" xsd:decimal
property_value: chemrof:monoisotopic_mass "244.07356" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1" xsd:string

[Term]
id: CHEBI:28819
name: naringin
namespace: chebi_ontology
alt_id: CHEBI:25486
alt_id: CHEBI:545774
alt_id: CHEBI:566122
alt_id: CHEBI:7485
def: "A disaccharide derivative that is (<i>S</i>)-naringenin substituted by a 2-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [kegg.compound]
synonym: "Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside" RELATED [chebi]
synonym: "Naringenin 7-O-neohesperidoside" RELATED [kegg.compound]
synonym: "Naringin" RELATED [kegg.compound]
synonym: "Naringoside" RELATED [chemidplus]
xref: cas:10236-47-2 {source="cas"}
xref: hmdb:HMDB0002927 {source="hmdb"}
xref: kegg.compound:C09789 {source="kegg.compound"}
xref: knapsack:C00000983 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2038 {source="lincs.smallmolecule"}
xref: metacyc.compound:NARINGIN {source="metacyc.compound"}
xref: pubmed:21636685 {source="pubmed"}
xref: pubmed:22847135 {source="pubmed"}
xref: pubmed:22965302 {source="pubmed"}
xref: pubmed:22985397 {source="pubmed"}
xref: pubmed:23111634 {source="pubmed"}
xref: reaxys:102012 {source="reaxys"}
xref: wikipedia.en:Naringin {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H32O14" xsd:string
property_value: chemrof:inchi_key_string "DFPMSGMNTNDNHN-ZPHOTFPESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string
property_value: chemrof:mass "580.539" xsd:decimal
property_value: chemrof:monoisotopic_mass "580.17921" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:28821
name: piperine
namespace: chebi_ontology
alt_id: CHEBI:12539
alt_id: CHEBI:21491
alt_id: CHEBI:7348
def: "A <em>N</em>-acylpiperidine that is piperidine substituted by a (1<i>E</i>,3<i>E</i>)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant <em>Piper nigrum</em>." []
subset: 3:STAR
synonym: "(E,E)-1-piperoylpiperidine" RELATED [chemidplus]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [chemidplus]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [nist]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC:NAME [IUPAC]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" RELATED IUPAC:NAME [iupac]
synonym: "1-Piperoyl-piperidine" RELATED [kegg.compound]
synonym: "1-piperoylpiperidine" RELATED [nist]
synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [kegg.compound]
synonym: "Piperine" RELATED [kegg.compound]
synonym: "piperine" RELATED [uniprot_ft]
xref: cas:94-62-2 {source="cas"}
xref: gmelin:341351 {source="gmelin"}
xref: hmdb:HMDB0029377 {source="hmdb"}
xref: kegg.compound:C03882 {source="kegg.compound"}
xref: knapsack:C00002065 {source="knapsack"}
xref: pubmed:10575373 {source="pubmed"}
xref: pubmed:15531295 {source="pubmed"}
xref: pubmed:18639606 {source="pubmed"}
xref: pubmed:19110999 {source="pubmed"}
xref: pubmed:24272201 {source="pubmed"}
xref: pubmed:25645812 {source="pubmed"}
xref: pubmed:8347144 {source="pubmed"}
xref: reaxys:90741 {source="reaxys"}
xref: wikipedia.en:Piperine {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H19NO3" xsd:string
property_value: chemrof:inchi_key_string "MXXWOMGUGJBKIW-YPCIICBESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" xsd:string
property_value: chemrof:mass "285.343" xsd:decimal
property_value: chemrof:monoisotopic_mass "285.13649" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1" xsd:string

[Term]
id: CHEBI:28822
name: icosanoic acid
namespace: chebi_ontology
alt_id: CHEBI:24763
alt_id: CHEBI:2798
def: "A C<small><sub>20</sub></small> striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. <em>arachis</em>) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications." []
subset: 3:STAR
synonym: "arachic acid" RELATED [nist]
synonym: "Arachidic acid" RELATED [kegg.compound]
synonym: "arachidic acid" RELATED [nist]
synonym: "arachidinic acid" RELATED [chebi]
synonym: "Arachinsaeure" RELATED [chebi]
synonym: "C20:0" RELATED [chebi]
synonym: "CH3-[CH2]18-COOH" RELATED [iupac]
synonym: "eicosanoic acid" RELATED [kegg.compound]
synonym: "icosanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "icosanoic acid" EXACT [KEGG_COMPOUND]
synonym: "icosanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "icosanoic acid" RELATED [kegg.compound]
synonym: "n-eicosanoic acid" RELATED [nist]
xref: cas:506-30-9 {source="cas"}
xref: gmelin:854866 {source="gmelin"}
xref: hmdb:HMDB0002212 {source="hmdb"}
xref: kegg.compound:C06425 {source="kegg.compound"}
xref: knapsack:C00001209 {source="knapsack"}
xref: lipidmaps:LMFA01010020 {source="lipidmaps"}
xref: metacyc.compound:ARACHIDIC_ACID {source="metacyc.compound"}
xref: patent:CN102352348 {source="patent"}
xref: patent:WO2013000382 {source="patent"}
xref: pdb-ccd:DCR {source="pdb-ccd"}
xref: pubmed:17279692 {source="pubmed"}
xref: pubmed:18036601 {source="pubmed"}
xref: pubmed:19908738 {source="pubmed"}
xref: reaxys:1788211 {source="reaxys"}
xref: wikipedia.en:Arachidic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H40O2" xsd:string
property_value: chemrof:inchi_key_string "VKOBVWXKNCXXDE-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" xsd:string
property_value: chemrof:mass "312.538" xsd:decimal
property_value: chemrof:monoisotopic_mass "312.30283" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28824
name: stigmasterol
namespace: chebi_ontology
alt_id: CHEBI:26774
alt_id: CHEBI:8195
def: "A 3β-sterol that consists of 3β-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions." []
subset: 3:STAR
synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "(3beta,22E)-stigmasta-5,22-dien-3-ol" RELATED [hmdb]
synonym: "5,22-Cholestadien-24-ethyl-3beta-ol" RELATED [nist]
synonym: "beta-stigmasterol" RELATED [nist]
synonym: "phytosterol" RELATED [nist]
synonym: "poriferasterol" RELATED [hmdb]
synonym: "stigmasta-5,22-dien-3beta-ol" RELATED [nist]
synonym: "Stigmasterol" RELATED [kegg.compound]
synonym: "stigmasterol" RELATED [uniprot_ft]
xref: cas:83-48-7 {source="cas"}
xref: hmdb:HMDB0000937 {source="hmdb"}
xref: kegg.compound:C05442 {source="kegg.compound"}
xref: knapsack:C00003674 {source="knapsack"}
xref: knapsack:C00023774 {source="knapsack"}
xref: lipidmaps:LMST01040123 {source="lipidmaps"}
xref: pubmed:13318319 {source="pubmed"}
xref: pubmed:13547565 {source="pubmed"}
xref: reaxys:2568182 {source="reaxys"}
xref: wikipedia.en:Stigmasterol {source="wikipedia.en"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H48O" xsd:string
property_value: chemrof:inchi_key_string "HCXVJBMSMIARIN-PHZDYDNGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "412.702" xsd:decimal
property_value: chemrof:monoisotopic_mass "412.37052" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/[C@@H](CC)C(C)C" xsd:string

[Term]
id: CHEBI:28837
name: octanoic acid
namespace: chebi_ontology
alt_id: CHEBI:25648
alt_id: CHEBI:3373
alt_id: CHEBI:44501
def: "A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid." []
subset: 3:STAR
synonym: "1-heptanecarboxylic acid" RELATED [chemidplus]
synonym: "8:0" RELATED [chebi]
synonym: "Acide octanoique" RELATED [chemidplus]
synonym: "acide octanoique" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Acido octanoico" RELATED [chemidplus]
synonym: "acido octanoico" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Acidum octanocium" RELATED [chemidplus]
synonym: "acidum octanoicum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "C8:0" RELATED [chebi]
synonym: "Caprylic acid" RELATED [kegg.compound]
synonym: "CH3-[CH2]6-COOH" RELATED [iupac]
synonym: "Kaprylsaeure" RELATED [chebi]
synonym: "n-caprylic acid" RELATED [chemidplus]
synonym: "n-octanoic acid" RELATED [nist]
synonym: "n-octoic acid" RELATED [chemidplus]
synonym: "n-octylic acid" RELATED [chemidplus]
synonym: "Octanoic acid" EXACT [KEGG_COMPOUND]
synonym: "Octanoic acid" RELATED [kegg.compound]
synonym: "octanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "octanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "octanoic acid" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [pdb-ccd]
synonym: "Octansaeure" RELATED [chebi]
synonym: "octoic acid" RELATED [nist]
synonym: "Octylic acid" RELATED [kegg.compound]
xref: cas:124-07-2 {source="cas"}
xref: drugbank:DB04519 {source="drugbank"}
xref: drugcentral:3998 {source="drugcentral"}
xref: gmelin:142966 {source="gmelin"}
xref: hmdb:HMDB0000482 {source="hmdb"}
xref: kegg.compound:C06423 {source="kegg.compound"}
xref: kegg.drug:D05220 {source="kegg.drug"}
xref: knapsack:C00001231 {source="knapsack"}
xref: lipidmaps:LMFA01010008 {source="lipidmaps"}
xref: metacyc.compound:CPD-195 {source="metacyc.compound"}
xref: pdb-ccd:OCA {source="pdb-ccd"}
xref: pubmed:16162522 {source="pubmed"}
xref: pubmed:16872526 {source="pubmed"}
xref: pubmed:19096058 {source="pubmed"}
xref: reaxys:1747180 {source="reaxys"}
xref: wikipedia.en:Caprylic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H16O2" xsd:string
property_value: chemrof:inchi_key_string "WWZKQHOCKIZLMA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" xsd:string
property_value: chemrof:mass "144.214" xsd:decimal
property_value: chemrof:monoisotopic_mass "144.11503" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28838
name: lutein
namespace: chebi_ontology
alt_id: CHEBI:27324
alt_id: CHEBI:43817
alt_id: CHEBI:6576
subset: 3:STAR
synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" RELATED IUPAC:NAME [iupac]
synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [pdb-ccd]
synonym: "Bo-Xan" RELATED [chemidplus]
synonym: "E 161b" RELATED [chebi]
synonym: "Lutein" RELATED [kegg.compound]
synonym: "lutein" RELATED [uniprot_ft]
synonym: "Xanthophyll" RELATED [kegg.compound]
xref: cas:127-40-2 {source="cas"}
xref: drugbank:DB00137 {source="drugbank"}
xref: drugcentral:4145 {source="drugcentral"}
xref: hmdb:HMDB0003233 {source="hmdb"}
xref: kegg.compound:C08601 {source="kegg.compound"}
xref: knapsack:C00003776 {source="knapsack"}
xref: lipidmaps:LMPR01070274 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-119 {source="metacyc.compound"}
xref: pdb-ccd:LUT {source="pdb-ccd"}
xref: pubmed:10714278 {source="pubmed"}
xref: pubmed:14670087 {source="pubmed"}
xref: pubmed:23543147 {source="pubmed"}
xref: pubmed:24451312 {source="pubmed"}
xref: reaxys:2068550 {source="reaxys"}
xref: wikipedia.en:Lutein {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O2" xsd:string
property_value: chemrof:inchi_key_string "KBPHJBAIARWVSC-RGZFRNHPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" xsd:string
property_value: chemrof:mass "568.886" xsd:decimal
property_value: chemrof:monoisotopic_mass "568.42803" xsd:decimal
property_value: chemrof:smiles_string "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string

[Term]
id: CHEBI:28842
name: octadecanoic acid
namespace: chebi_ontology
alt_id: CHEBI:25631
alt_id: CHEBI:45710
def: "A C<small><sub>18</sub></small> straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and  plastics." []
subset: 3:STAR
synonym: "18:0" RELATED [chebi]
synonym: "acide octadecanoique" RELATED [chebi]
synonym: "acide stearique" RELATED [chebi]
synonym: "C18:0" RELATED [chemidplus]
synonym: "CH3-[CH2]16-COOH" RELATED [iupac]
synonym: "n-octadecanoic acid" RELATED [nist]
synonym: "Octadecanoic acid" RELATED [kegg.compound]
synonym: "octadecanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "octadecanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Octadecansaeure" RELATED [chemidplus]
synonym: "octadecoic acid" RELATED [chebi]
synonym: "Oktadekansaeure" RELATED [chebi]
synonym: "STEARIC ACID" RELATED [pdb-ccd]
synonym: "stearic acid" RELATED [chebi]
synonym: "Stearinsaeure" RELATED [chemidplus]
xref: cas:57-11-4 {source="cas"}
xref: drugbank:DB03193 {source="drugbank"}
xref: drugcentral:4611 {source="drugcentral"}
xref: gmelin:11738 {source="gmelin"}
xref: hmdb:HMDB0000827 {source="hmdb"}
xref: kegg.compound:C01530 {source="kegg.compound"}
xref: kegg.drug:D00119 {source="kegg.drug"}
xref: knapsack:C00001238 {source="knapsack"}
xref: lipidmaps:LMFA01010018 {source="lipidmaps"}
xref: metacyc.compound:STEARIC_ACID {source="metacyc.compound"}
xref: pdb-ccd:STE {source="pdb-ccd"}
xref: pubmed:11425337 {source="pubmed"}
xref: pubmed:16448636 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:18982377 {source="pubmed"}
xref: pubmed:19468063 {source="pubmed"}
xref: pubmed:19838949 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: pubmed:26884207 {source="pubmed"}
xref: pubmed:7763343 {source="pubmed"}
xref: reaxys:608585 {source="reaxys"}
xref: wikipedia.en:Stearic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H36O2" xsd:string
property_value: chemrof:inchi_key_string "QIQXTHQIDYTFRH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" xsd:string
property_value: chemrof:mass "284.484" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.27153" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28853
name: isopimpinellin
namespace: chebi_ontology
alt_id: CHEBI:23815
alt_id: CHEBI:6040
subset: 3:STAR
synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC:NAME [IUPAC]
synonym: "4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one" RELATED IUPAC:NAME [iupac]
synonym: "5,8-Dimethoxypsoralen" RELATED [kegg.compound]
synonym: "5,8-Dimethoxypsoralen" RELATED [chemidplus]
synonym: "5,8-Dimethoxypsoralene" RELATED [chemidplus]
synonym: "Isopimpinellin" RELATED [kegg.compound]
synonym: "isopimpinellin" RELATED [uniprot_ft]
xref: beilstein:262337 {source="beilstein"}
xref: cas:482-27-9 {source="cas"}
xref: knapsack:C00000583 {source="knapsack"}
xref: lincs.smallmolecule:LSM-25618 {source="lincs.smallmolecule"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C13H10O5" xsd:string
property_value: chemrof:inchi_key_string "DFMAXQKDIGCMTL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3" xsd:string
property_value: chemrof:mass "246.218" xsd:decimal
property_value: chemrof:monoisotopic_mass "246.05282" xsd:decimal
property_value: chemrof:smiles_string "COc1c2ccoc2c(OC)c2oc(=O)ccc12" xsd:string

[Term]
id: CHEBI:28866
name: tetracosanoic acid
namespace: chebi_ontology
alt_id: CHEBI:25467
alt_id: CHEBI:26892
alt_id: CHEBI:6458
def: "A C<small><sub>24</sub></small> straight-chain saturated fatty acid." []
subset: 3:STAR
synonym: "CH3-[CH2]22-COOH" RELATED [iupac]
synonym: "Lignoceric acid" RELATED [kegg.compound]
synonym: "lignoceric acid" RELATED []
synonym: "Lignozerinsaeure" RELATED [chebi]
synonym: "n-tetracosanoic acid" RELATED [chebi]
synonym: "tetracosanic acid" RELATED [chebi]
synonym: "Tetracosanoic acid" EXACT [KEGG_COMPOUND]
synonym: "Tetracosanoic acid" RELATED [kegg.compound]
synonym: "tetracosanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "tetracosanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Tetracosansaeure" RELATED [chebi]
synonym: "tetracosoic acid" RELATED [chebi]
synonym: "tetraeicosanoic acid" RELATED [chebi]
synonym: "tetraicosanoic acid" RELATED [chebi]
xref: cas:557-59-5 {source="cas"}
xref: gmelin:107095 {source="gmelin"}
xref: hmdb:HMDB0002003 {source="hmdb"}
xref: kegg.compound:C08320 {source="kegg.compound"}
xref: knapsack:C00001223 {source="knapsack"}
xref: lipidmaps:LMFA01010024 {source="lipidmaps"}
xref: metacyc.compound:TETRACOSANOATE {source="metacyc.compound"}
xref: pubmed:21781003 {source="pubmed"}
xref: pubmed:23019902 {source="pubmed"}
xref: pubmed:23157011 {source="pubmed"}
xref: pubmed:23394615 {source="pubmed"}
xref: pubmed:23871298 {source="pubmed"}
xref: pubmed:24491713 {source="pubmed"}
xref: pubmed:3174658 {source="pubmed"}
xref: reaxys:1728237 {source="reaxys"}
xref: wikipedia.en:Lignoceric_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H48O2" xsd:string
property_value: chemrof:inchi_key_string "QZZGJDVWLFXDLK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" xsd:string
property_value: chemrof:mass "368.646" xsd:decimal
property_value: chemrof:monoisotopic_mass "368.36543" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28869
name: menadione
namespace: chebi_ontology
alt_id: CHEBI:27304
alt_id: CHEBI:46306
alt_id: CHEBI:6747
def: "A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia." []
subset: 3:STAR
synonym: "2-methyl-1,4-naphthalenedione" RELATED [chemidplus]
synonym: "2-Methyl-1,4-naphthochinon" RELATED [chemidplus]
synonym: "2-methyl-1,4-naphthoquinone" RELATED [kegg.compound]
synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "2-methylnaphthalene-1,4-dione" RELATED IUPAC:NAME [iupac]
synonym: "2-methylnaphthoquinone" RELATED [chemidplus]
synonym: "3-methyl-1,4-naphthoquinone" RELATED [chemidplus]
synonym: "Aquakay" RELATED BRAND:NAME [chemidplus]
synonym: "Aquinone" RELATED BRAND:NAME [chemidplus]
synonym: "Hemodal" RELATED BRAND:NAME [chemidplus]
synonym: "Kappaxin" RELATED BRAND:NAME [kegg.drug]
synonym: "menadion" RELATED [chemidplus]
synonym: "MENADIONE" RELATED [pdb-ccd]
synonym: "Menadione" RELATED [kegg.compound]
synonym: "menadione" RELATED [uniprot_ft]
synonym: "menaphthon" RELATED [chemidplus]
synonym: "menaphthone" RELATED [chemidplus]
synonym: "menaquinone" RELATED [chemidplus]
synonym: "menaquinone 0" RELATED [chemidplus]
synonym: "vitamin K3" RELATED [chebi]
synonym: "vitamin K3" RELATED [chemidplus]
xref: cas:58-27-5 {source="cas"}
xref: chemspider:3915 {source="chemspider"}
xref: drugbank:DB00170 {source="drugbank"}
xref: drugcentral:1683 {source="drugcentral"}
xref: foodb.food:FDB000953 {source="foodb.food"}
xref: hmdb:HMDB0001892 {source="hmdb"}
xref: kegg.compound:C05377 {source="kegg.compound"}
xref: kegg.drug:D02335 {source="kegg.drug"}
xref: lincs.smallmolecule:LSM-3755 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-3766 {source="metacyc.compound"}
xref: pdb-ccd:VK3 {source="pdb-ccd"}
xref: pubmed:10433694 {source="pubmed"}
xref: pubmed:11372776 {source="pubmed"}
xref: pubmed:12665684 {source="pubmed"}
xref: pubmed:12895502 {source="pubmed"}
xref: pubmed:13779073 {source="pubmed"}
xref: pubmed:15052609 {source="pubmed"}
xref: pubmed:15265851 {source="pubmed"}
xref: pubmed:15613473 {source="pubmed"}
xref: pubmed:15722567 {source="pubmed"}
xref: pubmed:16109308 {source="pubmed"}
xref: pubmed:16140270 {source="pubmed"}
xref: pubmed:16469140 {source="pubmed"}
xref: pubmed:1650428 {source="pubmed"}
xref: pubmed:1697141 {source="pubmed"}
xref: pubmed:1857739 {source="pubmed"}
xref: pubmed:18698499 {source="pubmed"}
xref: pubmed:19593550 {source="pubmed"}
xref: pubmed:19766112 {source="pubmed"}
xref: pubmed:2064595 {source="pubmed"}
xref: pubmed:2333843 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:30119016 {source="pubmed"}
xref: pubmed:30609653 {source="pubmed"}
xref: pubmed:3083821 {source="pubmed"}
xref: pubmed:31238027 {source="pubmed"}
xref: pubmed:31520616 {source="pubmed"}
xref: pubmed:31701430 {source="pubmed"}
xref: pubmed:32630491 {source="pubmed"}
xref: pubmed:32798378 {source="pubmed"}
xref: pubmed:33227312 {source="pubmed"}
xref: pubmed:33800926 {source="pubmed"}
xref: pubmed:33901557 {source="pubmed"}
xref: pubmed:33945810 {source="pubmed"}
xref: pubmed:34040527 {source="pubmed"}
xref: pubmed:8785182 {source="pubmed"}
xref: pubmed:9010592 {source="pubmed"}
xref: pubmed:9380028 {source="pubmed"}
xref: reaxys:1908453 {source="reaxys"}
xref: wikipedia.en:Menadione {source="wikipedia.en"}
is_a: CHEBI:28384 ! vitamin K
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H8O2" xsd:string
property_value: chemrof:inchi_key_string "MJVAVZPDRWSRRC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" xsd:string
property_value: chemrof:mass "172.183" xsd:decimal
property_value: chemrof:monoisotopic_mass "172.05243" xsd:decimal
property_value: chemrof:smiles_string "CC1=CC(=O)c2ccccc2C1=O" xsd:string

[Term]
id: CHEBI:28874
name: phosphatidylinositol
namespace: chebi_ontology
alt_id: CHEBI:18877
alt_id: CHEBI:494
def: "Any glycerophosphoinositol having one phosphatidyl group esterified to one of the hydroxy groups of inositol." []
subset: 3:STAR
synonym: "phosphatidylinositols" RELATED [chebi]
synonym: "PI" RELATED [chebi]
synonym: "PtdIns" RELATED [chebi]
xref: drugbank:DB02144 {source="drugbank"}
xref: pubmed:15634688 {source="pubmed"}
xref: pubmed:15967713 {source="pubmed"}
xref: pubmed:17417879 {source="pubmed"}
xref: pubmed:18189424 {source="pubmed"}
xref: pubmed:19456874 {source="pubmed"}
xref: pubmed:23015060 {source="pubmed"}
xref: pubmed:23118092 {source="pubmed"}
xref: wikipedia.en:Phosphatidylinositol {source="wikipedia.en"}
is_a: CHEBI:16247 ! phospholipid
is_a: CHEBI:190516 ! organic phosphate compound

[Term]
id: CHEBI:28875
name: tetradecanoic acid
namespace: chebi_ontology
alt_id: CHEBI:26897
alt_id: CHEBI:278516
alt_id: CHEBI:44232
alt_id: CHEBI:7056
alt_id: CHEBI:73168
def: "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat." []
subset: 3:STAR
synonym: "1-tetradecanecarboxylic acid" RELATED [chebi]
synonym: "14" RELATED [chebi]
synonym: "14:0" RELATED [chebi]
synonym: "14:00" RELATED [chebi]
synonym: "acide tetradecanoique" RELATED [chebi]
synonym: "C14" RELATED [chebi]
synonym: "CH3-[CH2]12-COOH" RELATED [iupac]
synonym: "MYRISTIC ACID" EXACT [PDBeChem]
synonym: "MYRISTIC ACID" RELATED [pdb-ccd]
synonym: "Myristic acid" EXACT [KEGG_COMPOUND]
synonym: "Myristic acid" RELATED [kegg.compound]
synonym: "myristic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "myristic acid" RELATED IUPAC:NAME [iupac]
synonym: "Myristinsaeure" RELATED [chebi]
synonym: "n-Tetradecan-1-oic acid" RELATED [chemidplus]
synonym: "n-tetradecanoic acid" RELATED [nist]
synonym: "n-Tetradecoic acid" RELATED [chemidplus]
synonym: "Tetradecanoic acid" RELATED [kegg.compound]
synonym: "tetradecoic acid" RELATED [chebi]
xref: cas:544-63-8 {source="cas"}
xref: drugbank:DB08231 {source="drugbank"}
xref: gmelin:242115 {source="gmelin"}
xref: hmdb:HMDB0000806 {source="hmdb"}
xref: kegg.compound:C06424 {source="kegg.compound"}
xref: knapsack:C00001228 {source="knapsack"}
xref: lipidmaps:LMFA01010014 {source="lipidmaps"}
xref: metacyc.compound:CPD-7836 {source="metacyc.compound"}
xref: pdb-ccd:MYR {source="pdb-ccd"}
xref: pubmed:13129458 {source="pubmed"}
xref: pubmed:15149689 {source="pubmed"}
xref: pubmed:16509590 {source="pubmed"}
xref: pubmed:16554156 {source="pubmed"}
xref: pubmed:19154695 {source="pubmed"}
xref: pubmed:19761868 {source="pubmed"}
xref: pubmed:19786012 {source="pubmed"}
xref: pubmed:19902021 {source="pubmed"}
xref: pubmed:19955401 {source="pubmed"}
xref: pubmed:20634506 {source="pubmed"}
xref: pubmed:20920594 {source="pubmed"}
xref: pubmed:21955528 {source="pubmed"}
xref: pubmed:22030224 {source="pubmed"}
xref: pubmed:27206979 {source="pubmed"}
xref: pubmed:28600633 {source="pubmed"}
xref: pubmed:6802973 {source="pubmed"}
xref: reaxys:508624 {source="reaxys"}
xref: wikipedia.en:Myristic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H28O2" xsd:string
property_value: chemrof:inchi_key_string "TUNFSRHWOTWDNC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" xsd:string
property_value: chemrof:mass "228.376" xsd:decimal
property_value: chemrof:monoisotopic_mass "228.20893" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28917
name: dihydromyricetin
namespace: chebi_ontology
alt_id: CHEBI:23755
alt_id: CHEBI:4576
def: "A hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin." []
subset: 3:STAR
synonym: "ampelopsin" RELATED [chebi]
synonym: "rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone" RELATED [chebi]
synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
xref: beilstein:4269977 {source="beilstein"}
is_a: CHEBI:192500 ! flavanonol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O8" xsd:string
property_value: chemrof:inchi_key_string "KJXSIXMJHKAJOD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H" xsd:string
property_value: chemrof:mass "320.253" xsd:decimal
property_value: chemrof:monoisotopic_mass "320.05322" xsd:decimal
property_value: chemrof:smiles_string "O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O" xsd:string

[Term]
id: CHEBI:28927
name: sakuranetin
namespace: chebi_ontology
alt_id: CHEBI:25487
alt_id: CHEBI:8999
def: "A flavonoid phytoalexin that is (<i>S</i>)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(2S)-sakuranetin" RELATED [uniprot_ft]
synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [chemidplus]
synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [iuphar]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [iuphar]
synonym: "Naringenin 7-methyl ether" RELATED [kegg.compound]
synonym: "Sakuranetin" RELATED [kegg.compound]
xref: cas:2957-21-3 {source="cas"}
xref: hmdb:HMDB0030090 {source="hmdb"}
xref: kegg.compound:C09833 {source="kegg.compound"}
xref: knapsack:C00000999 {source="knapsack"}
xref: lipidmaps:LMPK12140571 {source="lipidmaps"}
xref: metacyc.compound:CPD-7079 {source="metacyc.compound"}
xref: pdb-ccd:SAK {source="pdb-ccd"}
xref: pubmed:18522800 {source="pubmed"}
xref: pubmed:22148193 {source="pubmed"}
xref: pubmed:22512738 {source="pubmed"}
xref: pubmed:22895058 {source="pubmed"}
xref: pubmed:23170811 {source="pubmed"}
xref: reaxys:92466 {source="reaxys"}
xref: wikipedia.en:Sakuranetin {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H14O5" xsd:string
property_value: chemrof:inchi_key_string "DJOJDHGQRNZXQQ-AWEZNQCLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" xsd:string
property_value: chemrof:mass "286.283" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.08412" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O" xsd:string

[Term]
id: CHEBI:28934
name: vitamin D2
namespace: chebi_ontology
alt_id: CHEBI:10007
alt_id: CHEBI:23937
def: "A vitamin D supplement and has been isolated from alfalfa." []
subset: 3:STAR
synonym: "(+)-vitamin D2" RELATED [chemidplus]
synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [nist]
synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [lipidmaps]
synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [jcbn]
synonym: "activated ergosterol" RELATED [chemidplus]
synonym: "Buco-D" RELATED BRAND:NAME [chemidplus]
synonym: "calciferol" RELATED [chemidplus]
synonym: "Decaps" RELATED BRAND:NAME [chemidplus]
synonym: "Dee-Ron" RELATED BRAND:NAME [chemidplus]
synonym: "Deltalin" RELATED BRAND:NAME [chemidplus]
synonym: "Diactol" RELATED BRAND:NAME [chemidplus]
synonym: "Doral" RELATED BRAND:NAME [chemidplus]
synonym: "Drisdol" RELATED BRAND:NAME [kegg.drug]
synonym: "ercalciol" RELATED [jcbn]
synonym: "ergocalciferol" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "ergocalciferolum" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "Ertron" RELATED BRAND:NAME [chemidplus]
synonym: "Geltabs" RELATED BRAND:NAME [chemidplus]
synonym: "oleovitamin D2" RELATED [nist]
synonym: "Ostelin" RELATED BRAND:NAME [chemidplus]
synonym: "Radiostol" RELATED BRAND:NAME [chemidplus]
synonym: "Radsterin" RELATED BRAND:NAME [chemidplus]
synonym: "Rodine C" RELATED BRAND:NAME [chemidplus]
synonym: "Rodinec" RELATED BRAND:NAME [chemidplus]
synonym: "Sterogyl" RELATED BRAND:NAME [chemidplus]
synonym: "Vio-D" RELATED BRAND:NAME [chemidplus]
synonym: "Viosterol" RELATED BRAND:NAME [chemidplus]
synonym: "vitamin D(2)" RELATED [uniprot_ft]
synonym: "Vitamin D2" RELATED [kegg.compound]
synonym: "Vitamina D2" RELATED [chebi]
synonym: "Vitavel-D" RELATED BRAND:NAME [chemidplus]
xref: agr:IND605848433 {source="agr"}
xref: beilstein:1916682 {source="beilstein"}
xref: cas:50-14-6 {source="cas"}
xref: chemspider:4444351 {source="chemspider"}
xref: drugbank:DB00153 {source="drugbank"}
xref: drugcentral:2838 {source="drugcentral"}
xref: foodb.food:FDB012811 {source="foodb.food"}
xref: gmelin:1310395 {source="gmelin"}
xref: hmdb:HMDB0000900 {source="hmdb"}
xref: kegg.compound:C05441 {source="kegg.compound"}
xref: kegg.drug:D00187 {source="kegg.drug"}
xref: lipidmaps:LMST03010001 {source="lipidmaps"}
xref: metacyc.compound:VITAMIN_D2 {source="metacyc.compound"}
xref: patent:US1680818 {source="patent"}
xref: patent:US1871136 {source="patent"}
xref: patent:US1902785 {source="patent"}
xref: patent:US2030792 {source="patent"}
xref: pdb-ccd:D2V {source="pdb-ccd"}
xref: pmc:PMC6578466 {source="pmc"}
xref: ppdb:107 {source="ppdb"}
xref: pubmed:24362707 {source="pubmed"}
xref: pubmed:24780068 {source="pubmed"}
xref: pubmed:24854739 {source="pubmed"}
xref: pubmed:31199458 {source="pubmed"}
xref: pubmed:31614966 {source="pubmed"}
xref: pubmed:31987498 {source="pubmed"}
xref: pubmed:32784944 {source="pubmed"}
xref: pubmed:34302325 {source="pubmed"}
xref: wikipedia.en:Ergocalciferol {source="wikipedia.en"}
is_a: CHEBI:27300 ! vitamin D
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H44O" xsd:string
property_value: chemrof:inchi_key_string "MECHNRXZTMCUDQ-RKHKHRCZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "396.659" xsd:decimal
property_value: chemrof:monoisotopic_mass "396.33922" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CCC/C2=CC=C1C[C@@H](O)CCC1=C" xsd:string

[Term]
id: CHEBI:28940
name: calciol
namespace: chebi_ontology
alt_id: CHEBI:10008
alt_id: CHEBI:23170
alt_id: CHEBI:46283
def: "A hydroxy seco-steroid that is (5<i>Z</i>,7<i>E</i>)-9,10-secocholesta-5,7,10(19)-triene in which the <em>pro</em>-<i>S</i> hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D<small><sub>3</sub></small>, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D<small><sub>3</sub></small>), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D<small><sub>3</sub></small>), the active hormone." []
subset: 3:STAR
synonym: "(+)-vitamin D3" RELATED [nist]
synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [pdb-ccd]
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [nist]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [jcbn]
synonym: "activated 7-dehydrocholesterol" RELATED [chemidplus]
synonym: "calciol" RELATED [jcbn]
synonym: "calciol" RELATED [uniprot_ft]
synonym: "CC" RELATED [chemidplus]
synonym: "Cholecalciferol" RELATED [kegg.compound]
synonym: "colecalciferol" RELATED [chemidplus]
synonym: "Delta-D" RELATED BRAND:NAME [kegg.drug]
synonym: "oleovitamin D3" RELATED [nist]
synonym: "Vitamin D3" RELATED [lipidmaps]
synonym: "Vitamin D3" RELATED [kegg.compound]
synonym: "vitamin D3" RELATED [chebi]
xref: cas:67-97-0 {source="cas"}
xref: drugbank:DB00169 {source="drugbank"}
xref: drugcentral:2840 {source="drugcentral"}
xref: gmelin:1267613 {source="gmelin"}
xref: hmdb:HMDB0000876 {source="hmdb"}
xref: kegg.compound:C05443 {source="kegg.compound"}
xref: kegg.drug:D00188 {source="kegg.drug"}
xref: lipidmaps:LMST03020000 {source="lipidmaps"}
xref: lipidmaps:LMST03020001 {source="lipidmaps"}
xref: pdb-ccd:VD3 {source="pdb-ccd"}
xref: ppdb:160 {source="ppdb"}
xref: pubmed:10347174 {source="pubmed"}
xref: pubmed:11493580 {source="pubmed"}
xref: pubmed:12174089 {source="pubmed"}
xref: pubmed:12955389 {source="pubmed"}
xref: pubmed:15214747 {source="pubmed"}
xref: pubmed:15876428 {source="pubmed"}
xref: pubmed:16886665 {source="pubmed"}
xref: pubmed:17156784 {source="pubmed"}
xref: pubmed:184223 {source="pubmed"}
xref: pubmed:19817701 {source="pubmed"}
xref: pubmed:23964472 {source="pubmed"}
xref: pubmed:24304198 {source="pubmed"}
xref: pubmed:2838261 {source="pubmed"}
xref: pubmed:2997282 {source="pubmed"}
xref: pubmed:3494111 {source="pubmed"}
xref: pubmed:6265326 {source="pubmed"}
xref: pubmed:9627702 {source="pubmed"}
xref: reaxys:2339331 {source="reaxys"}
xref: wikipedia.en:Cholecalciferol {source="wikipedia.en"}
is_a: CHEBI:73558 ! D3 vitamins
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H44O" xsd:string
property_value: chemrof:inchi_key_string "QYSXJUFSXHHAJI-YRZJJWOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" xsd:string
property_value: chemrof:mass "384.648" xsd:decimal
property_value: chemrof:monoisotopic_mass "384.33922" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=CC=C1C[C@@H](O)CCC1=C" xsd:string

[Term]
id: CHEBI:28941
name: docosanoic acid
namespace: chebi_ontology
alt_id: CHEBI:25463
alt_id: CHEBI:3003
def: "A straight-chain, C<small><sub>22</sub></small>, long-chain saturated fatty acid." []
subset: 3:STAR
synonym: "1-docosanoic acid" RELATED [chebi]
synonym: "Behenic acid" RELATED [kegg.compound]
synonym: "Behensaeure" RELATED [chebi]
synonym: "CH3-[CH2]20-COOH" RELATED [iupac]
synonym: "docosanic acid" RELATED [chebi]
synonym: "Docosanoate" EXACT [KEGG_COMPOUND]
synonym: "Docosanoate" RELATED [kegg.compound]
synonym: "Docosanoic acid" EXACT [KEGG_COMPOUND]
synonym: "Docosanoic acid" RELATED [kegg.compound]
synonym: "docosanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "docosanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Docosansaeure" RELATED [chebi]
synonym: "docosoic acid" RELATED [chebi]
synonym: "Dokosansaeure" RELATED [chebi]
synonym: "Heneicosansaeure" RELATED [chebi]
synonym: "n-docosanoic acid" RELATED [nist]
xref: cas:112-85-6 {source="cas"}
xref: chemspider:7923 {source="chemspider"}
xref: drugcentral:3855 {source="drugcentral"}
xref: foodb.food:FDB005830 {source="foodb.food"}
xref: gmelin:232293 {source="gmelin"}
xref: hmdb:HMDB0000944 {source="hmdb"}
xref: kegg.compound:C08281 {source="kegg.compound"}
xref: knapsack:C00001211 {source="knapsack"}
xref: lipidmaps:LMFA01010022 {source="lipidmaps"}
xref: pdb-ccd:EO3 {source="pdb-ccd"}
xref: pubmed:11124748 {source="pubmed"}
xref: pubmed:12357383 {source="pubmed"}
xref: pubmed:15716582 {source="pubmed"}
xref: pubmed:20565070 {source="pubmed"}
xref: pubmed:32601219 {source="pubmed"}
xref: reaxys:1792887 {source="reaxys"}
xref: wikipedia.en:Behenic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H44O2" xsd:string
property_value: chemrof:inchi_key_string "UKMSUNONTOPOIO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" xsd:string
property_value: chemrof:mass "340.592" xsd:decimal
property_value: chemrof:monoisotopic_mass "340.33413" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:28946
name: theobromine
namespace: chebi_ontology
alt_id: CHEBI:26939
alt_id: CHEBI:39914
alt_id: CHEBI:9521
def: "A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator." []
subset: 3:STAR
synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [nist]
synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" RELATED IUPAC:NAME [iupac]
synonym: "3,7-dimethylpurine-2,6-dione" RELATED [drugbank]
synonym: "3,7-Dimethylxanthine" RELATED [kegg.compound]
synonym: "3,7-dimethylxanthine" RELATED [chebi]
synonym: "Theobromin" RELATED [chebi]
synonym: "THEOBROMINE" RELATED [pdb-ccd]
synonym: "Theobromine" RELATED [kegg.compound]
synonym: "theobromine" RELATED [uniprot_ft]
synonym: "theobromine" RELATED [chebi]
xref: cas:83-67-0 {source="cas"}
xref: drugbank:DB01412 {source="drugbank"}
xref: drugcentral:2618 {source="drugcentral"}
xref: gmelin:143367 {source="gmelin"}
xref: hmdb:HMDB0002825 {source="hmdb"}
xref: kegg.compound:C07480 {source="kegg.compound"}
xref: knapsack:C00001509 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5483 {source="lincs.smallmolecule"}
xref: metacyc.compound:3-7-DIMETHYLXANTHINE {source="metacyc.compound"}
xref: pdb-ccd:37T {source="pdb-ccd"}
xref: pubmed:10456233 {source="pubmed"}
xref: pubmed:11600064 {source="pubmed"}
xref: pubmed:16979558 {source="pubmed"}
xref: pubmed:18632476 {source="pubmed"}
xref: pubmed:18964243 {source="pubmed"}
xref: pubmed:19018565 {source="pubmed"}
xref: pubmed:21839757 {source="pubmed"}
xref: pubmed:21871761 {source="pubmed"}
xref: pubmed:22751681 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:22824731 {source="pubmed"}
xref: pubmed:22866022 {source="pubmed"}
xref: pubmed:23094271 {source="pubmed"}
xref: pubmed:23236361 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:9468592 {source="pubmed"}
xref: reaxys:16464 {source="reaxys"}
xref: wikipedia.en:Theobromine {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8N4O2" xsd:string
property_value: chemrof:inchi_key_string "YAPQBXQYLJRXSA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" xsd:string
property_value: chemrof:mass "180.167" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06473" xsd:decimal
property_value: chemrof:smiles_string "Cn1cnc2c1c(=O)nc(=O)n2C" xsd:string

[Term]
id: CHEBI:29016
name: arginine
namespace: chebi_ontology
alt_id: CHEBI:22616
alt_id: CHEBI:2643
def: "An α-amino acid that is glycine in which the α-is substituted by a 3-guanidinopropyl group." []
subset: 3:STAR
synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [iupac]
synonym: "2-amino-5-guanidinopentanoic acid" RELATED [jcbn]
synonym: "2-Amino-5-guanidinovaleric acid" RELATED [kegg.compound]
synonym: "Arginin" RELATED [chebi]
synonym: "Arginine" EXACT [KEGG_COMPOUND]
synonym: "Arginine" RELATED [kegg.compound]
synonym: "arginine" EXACT IUPAC:NAME [IUPAC]
synonym: "arginine" RELATED IUPAC:NAME [iupac]
synonym: "Harg" RELATED [iupac]
xref: cas:7200-25-1 {source="cas"}
xref: kegg.compound:C02385 {source="kegg.compound"}
xref: pubmed:10848923 {source="pubmed"}
xref: reaxys:1725411 {source="reaxys"}
xref: wikipedia.en:L-Arginine {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H14N4O2" xsd:string
property_value: chemrof:inchi_key_string "ODKSFYDXXFIFQN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" xsd:string
property_value: chemrof:mass "174.204" xsd:decimal
property_value: chemrof:monoisotopic_mass "174.11168" xsd:decimal
property_value: chemrof:smiles_string "N=C(N)NCCCC(N)C(=O)O" xsd:string

[Term]
id: CHEBI:29033
name: iron(2+)
namespace: chebi_ontology
alt_id: CHEBI:13319
alt_id: CHEBI:13321
alt_id: CHEBI:21129
alt_id: CHEBI:24876
alt_id: CHEBI:34754
alt_id: CHEBI:49599
subset: 3:STAR
synonym: "FE (II) ION" RELATED [pdb-ccd]
synonym: "Fe(2+)" RELATED [uniprot_ft]
synonym: "Fe(II)" RELATED [kegg.compound]
synonym: "Fe2+" RELATED [kegg.compound]
synonym: "Ferrous ion" RELATED [kegg.compound]
synonym: "iron ion(2+)" RELATED [chemidplus]
synonym: "Iron(2+)" EXACT [KEGG_COMPOUND]
synonym: "Iron(2+)" RELATED [kegg.compound]
synonym: "iron(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "iron(2+)" RELATED IUPAC:NAME [iupac]
synonym: "iron(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "iron(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "iron(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "iron(II) cation" RELATED IUPAC:NAME [iupac]
xref: cas:15438-31-0 {source="cas"}
xref: gmelin:6845 {source="gmelin"}
xref: kegg.compound:C14818 {source="kegg.compound"}
xref: pdb-ccd:FE2 {source="pdb-ccd"}
is_a: CDNO:0000026 ! dietary iron
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Fe" xsd:string
property_value: chemrof:inchi_key_string "CWYNVVGOOAEACU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Fe/q+2" xsd:string
property_value: chemrof:mass "55.845" xsd:decimal
property_value: chemrof:monoisotopic_mass "55.93384" xsd:decimal
property_value: chemrof:smiles_string "[Fe+2]" xsd:string

[Term]
id: CHEBI:29036
name: copper(2+)
namespace: chebi_ontology
alt_id: CHEBI:20882
alt_id: CHEBI:23380
alt_id: CHEBI:49550
def: "An ion of copper carrying a double positive charge." []
subset: 3:STAR
synonym: "COPPER (II) ION" RELATED [pdb-ccd]
synonym: "copper(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "copper(2+)" RELATED IUPAC:NAME [iupac]
synonym: "copper(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "copper(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "copper(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "copper(II) cation" EXACT [ChEBI]
synonym: "copper(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "copper(II) cation" RELATED [chebi]
synonym: "copper, ion (Cu2+)" RELATED [chemidplus]
synonym: "Cu(2+)" RELATED [uniprot_ft]
synonym: "Cu(II)" RELATED [chebi]
synonym: "Cu2+" RELATED [chebi]
synonym: "cupric ion" RELATED [chebi]
xref: cas:15158-11-9 {source="cas"}
xref: gmelin:6855 {source="gmelin"}
xref: pdb-ccd:CU {source="pdb-ccd"}
xref: pubmed:23900424 {source="pubmed"}
xref: pubmed:24168430 {source="pubmed"}
xref: reaxys:3587177 {source="reaxys"}
is_a: CDNO:0000023 ! dietary copper
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cu" xsd:string
property_value: chemrof:inchi_key_string "JPVYNHNXODAKFH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Cu/q+2" xsd:string
property_value: chemrof:mass "63.546" xsd:decimal
property_value: chemrof:monoisotopic_mass "62.9285" xsd:decimal
property_value: chemrof:smiles_string "[Cu+2]" xsd:string

[Term]
id: CHEBI:29041
name: manganese(3+)
namespace: chebi_ontology
alt_id: CHEBI:13383
alt_id: CHEBI:21436
alt_id: CHEBI:25157
alt_id: CHEBI:49743
subset: 3:STAR
synonym: "MANGANESE (III) ION" RELATED [pdb-ccd]
synonym: "manganese(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "manganese(3+)" RELATED IUPAC:NAME [iupac]
synonym: "manganese(3+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "manganese(3+) ion" RELATED IUPAC:NAME [iupac]
synonym: "manganese(3+), ion" RELATED [chemidplus]
synonym: "manganese(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "manganese(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "manganic ion" RELATED [chebi]
synonym: "Mn(3+)" RELATED [iupac]
synonym: "Mn(3+)" RELATED [uniprot_ft]
xref: cas:14546-48-6 {source="cas"}
xref: gmelin:15999 {source="gmelin"}
xref: pdb-ccd:MN3 {source="pdb-ccd"}
is_a: CDNO:0000027 ! dietary manganese
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mn" xsd:string
property_value: chemrof:inchi_key_string "MMIPFLVOWGHZQD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mn/q+3" xsd:string
property_value: chemrof:mass "54.938" xsd:decimal
property_value: chemrof:monoisotopic_mass "54.9364" xsd:decimal
property_value: chemrof:smiles_string "[Mn+3]" xsd:string

[Term]
id: CHEBI:29073
name: L-ascorbic acid
namespace: chebi_ontology
alt_id: CHEBI:17208
alt_id: CHEBI:21240
alt_id: CHEBI:2868
alt_id: CHEBI:40892
alt_id: CHEBI:43473
def: "The <small>L</small>-enantiomer of ascorbic acid and conjugate acid of <small>L</small>-ascorbate." []
subset: 3:STAR
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" RELATED IUPAC:NAME [iupac]
synonym: "acide ascorbique" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "acido ascorbico" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "acidum ascorbicum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "acidum ascorbinicum" RELATED [chemidplus]
synonym: "Ascoltin" RELATED BRAND:NAME [kegg.drug]
synonym: "ASCORBIC ACID" RELATED [pdb-ccd]
synonym: "Ascorbic acid" RELATED [kegg.compound]
synonym: "ascorbic acid" RELATED http://purl.obolibrary.org/obo/chebi/INN [kegg.drug]
synonym: "Ascorbicap" RELATED [kegg.drug]
synonym: "Ascorbinsaeure" RELATED [chebi]
synonym: "E 300" RELATED [chebi]
synonym: "E-300" RELATED [chebi]
synonym: "E300" RELATED [chebi]
synonym: "L-(+)-ascorbic acid" RELATED [nist]
synonym: "L-Ascorbate" RELATED [kegg.compound]
synonym: "L-Ascorbic acid" RELATED [kegg.compound]
synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC:NAME [IUPAC]
synonym: "L-threo-hex-2-enono-1,4-lactone" RELATED IUPAC:NAME [iupac]
synonym: "Vitamin C" RELATED [kegg.compound]
xref: bpdb:2405 {source="bpdb"}
xref: cas:50-81-7 {source="cas"}
xref: drugbank:DB00126 {source="drugbank"}
xref: drugcentral:4072 {source="drugcentral"}
xref: gmelin:4087 {source="gmelin"}
xref: hmdb:HMDB0000044 {source="hmdb"}
xref: kegg.compound:C00072 {source="kegg.compound"}
xref: kegg.drug:D00018 {source="kegg.drug"}
xref: knapsack:C00001179 {source="knapsack"}
xref: metacyc.compound:ASCORBATE {source="metacyc.compound"}
xref: pdb-ccd:ASC {source="pdb-ccd"}
xref: pubmed:10799361 {source="pubmed"}
xref: pubmed:12180551 {source="pubmed"}
xref: pubmed:12569111 {source="pubmed"}
xref: pubmed:15917019 {source="pubmed"}
xref: pubmed:15925292 {source="pubmed"}
xref: pubmed:15949874 {source="pubmed"}
xref: pubmed:16425787 {source="pubmed"}
xref: pubmed:16522902 {source="pubmed"}
xref: pubmed:16611389 {source="pubmed"}
xref: pubmed:16725131 {source="pubmed"}
xref: pubmed:17253561 {source="pubmed"}
xref: pubmed:17623524 {source="pubmed"}
xref: pubmed:17636648 {source="pubmed"}
xref: pubmed:18813862 {source="pubmed"}
xref: pubmed:19273781 {source="pubmed"}
xref: pubmed:19580823 {source="pubmed"}
xref: pubmed:19692922 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:3015170 {source="pubmed"}
xref: pubmed:491997 {source="pubmed"}
xref: pubmed:5477017 {source="pubmed"}
xref: pubmed:7711198 {source="pubmed"}
xref: pubmed:8467348 {source="pubmed"}
xref: pubmed:8726814 {source="pubmed"}
xref: pubmed:9506998 {source="pubmed"}
xref: reaxys:84272 {source="reaxys"}
xref: wikipedia.en:Ascorbic_Acid {source="wikipedia.en"}
is_a: CHEBI:176783 ! vitamin C
is_a: CHEBI:22652 ! ascorbic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H8O6" xsd:string
property_value: chemrof:inchi_key_string "CIWBSHSKHKDKBQ-JLAZNSOCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" xsd:string
property_value: chemrof:mass "176.124" xsd:decimal
property_value: chemrof:monoisotopic_mass "176.03209" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1([C@@H](O)CO)OC(=O)C(O)=C1O" xsd:string

[Term]
id: CHEBI:29101
name: sodium(1+)
namespace: chebi_ontology
alt_id: CHEBI:26717
alt_id: CHEBI:49766
alt_id: CHEBI:9175
def: "A monoatomic monocation obtained from sodium." []
subset: 3:STAR
synonym: "Na(+)" RELATED [uniprot_ft]
synonym: "Na(+)" RELATED [iupac]
synonym: "Na+" RELATED [kegg.compound]
synonym: "sodium cation" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium cation" RELATED IUPAC:NAME [iupac]
synonym: "SODIUM ION" RELATED [pdb-ccd]
synonym: "sodium(1+)" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium(1+)" RELATED IUPAC:NAME [iupac]
synonym: "sodium(1+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium(1+) ion" RELATED IUPAC:NAME [iupac]
synonym: "sodium(I) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium(I) cation" RELATED IUPAC:NAME [iupac]
xref: cas:17341-25-2 {source="cas"}
xref: gmelin:15196 {source="gmelin"}
xref: kegg.compound:C01330 {source="kegg.compound"}
xref: pdb-ccd:NA {source="pdb-ccd"}
is_a: CDNO:0000020 ! dietary sodium
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Na" xsd:string
property_value: chemrof:inchi_key_string "FKNQFGJONOIPTF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Na/q+1" xsd:string
property_value: chemrof:mass "22.99" xsd:decimal
property_value: chemrof:monoisotopic_mass "22.98922" xsd:decimal
property_value: chemrof:smiles_string "[Na+]" xsd:string

[Term]
id: CHEBI:29103
name: potassium(1+)
namespace: chebi_ontology
alt_id: CHEBI:26219
alt_id: CHEBI:49685
alt_id: CHEBI:8345
def: "A monoatomic monocation obtained from potassium." []
subset: 3:STAR
synonym: "K(+)" RELATED [uniprot_ft]
synonym: "K(+)" RELATED [iupac]
synonym: "K+" RELATED [kegg.compound]
synonym: "potassium cation" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium cation" RELATED IUPAC:NAME [iupac]
synonym: "POTASSIUM ION" RELATED [pdb-ccd]
synonym: "potassium(1+)" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium(1+)" RELATED IUPAC:NAME [iupac]
synonym: "potassium(1+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium(1+) ion" RELATED IUPAC:NAME [iupac]
synonym: "potassium(I) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium(I) cation" RELATED IUPAC:NAME [iupac]
xref: cas:24203-36-9 {source="cas"}
xref: gmelin:15203 {source="gmelin"}
xref: kegg.compound:C00238 {source="kegg.compound"}
xref: kegg.drug:D08403 {source="kegg.drug"}
xref: pdb-ccd:K {source="pdb-ccd"}
is_a: CDNO:0000019 ! dietary potassium
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "K" xsd:string
property_value: chemrof:inchi_key_string "NPYPAHLBTDXSSS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/K/q+1" xsd:string
property_value: chemrof:mass "39.098" xsd:decimal
property_value: chemrof:monoisotopic_mass "38.96316" xsd:decimal
property_value: chemrof:smiles_string "[K+]" xsd:string

[Term]
id: CHEBI:29105
name: zinc(2+)
namespace: chebi_ontology
alt_id: CHEBI:10113
alt_id: CHEBI:27368
alt_id: CHEBI:49972
alt_id: CHEBI:49982
subset: 3:STAR
synonym: "dietary zinc" RELATED [chebi]
synonym: "zinc cation" RELATED [iupac]
synonym: "ZINC ION" RELATED [pdb-ccd]
synonym: "zinc(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "zinc(2+)" RELATED IUPAC:NAME [iupac]
synonym: "zinc(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "zinc(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "zinc(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "zinc(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "zinc, ion (Zn2+)" RELATED [chemidplus]
synonym: "Zn(2+)" RELATED [uniprot_ft]
synonym: "Zn(2+)" RELATED [iupac]
synonym: "Zn(II)" RELATED [kegg.compound]
synonym: "Zn2+" RELATED [kegg.compound]
xref: cas:23713-49-7 {source="cas"}
xref: gmelin:6869 {source="gmelin"}
xref: kegg.compound:C00038 {source="kegg.compound"}
xref: pdb-ccd:ZN {source="pdb-ccd"}
is_a: CDNO:0000030 ! dietary zinc
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Zn" xsd:string
property_value: chemrof:inchi_key_string "PTFCDOFLOPIGGS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Zn/q+2" xsd:string
property_value: chemrof:mass "65.39" xsd:decimal
property_value: chemrof:monoisotopic_mass "63.92805" xsd:decimal
property_value: chemrof:smiles_string "[Zn+2]" xsd:string

[Term]
id: CHEBI:29108
name: calcium(2+)
namespace: chebi_ontology
alt_id: CHEBI:22988
alt_id: CHEBI:3308
alt_id: CHEBI:48760
subset: 3:STAR
synonym: "Ca(2+)" RELATED [uniprot_ft]
synonym: "Ca(2+)" RELATED [iupac]
synonym: "Ca2+" RELATED [kegg.compound]
synonym: "CALCIUM ION" RELATED [pdb-ccd]
synonym: "calcium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "calcium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "calcium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "calcium, doubly charged positive ion" RELATED [nist]
xref: cas:14127-61-8 {source="cas"}
xref: gmelin:6850 {source="gmelin"}
xref: kegg.compound:C00076 {source="kegg.compound"}
xref: pdb-ccd:CA {source="pdb-ccd"}
is_a: CDNO:0000015 ! dietary calcium
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ca" xsd:string
property_value: chemrof:inchi_key_string "BHPQYMZQTOCNFJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ca/q+2" xsd:string
property_value: chemrof:mass "40.078" xsd:decimal
property_value: chemrof:monoisotopic_mass "39.96149" xsd:decimal
property_value: chemrof:smiles_string "[Ca+2]" xsd:string

[Term]
id: CHEBI:29222
name: hypochlorite
namespace: chebi_ontology
subset: 3:STAR
synonym: "[ClO](-)" RELATED [iupac]
synonym: "ClO(-)" RELATED [iupac]
synonym: "Hypochlorit" RELATED [chebi]
synonym: "hypochlorite" EXACT IUPAC:NAME [IUPAC]
synonym: "hypochlorite" RELATED IUPAC:NAME [iupac]
synonym: "oxidochlorate(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "oxidochlorate(1-)" RELATED IUPAC:NAME [iupac]
xref: cas:14380-61-1 {source="cas"}
xref: gmelin:682 {source="gmelin"}
xref: wikipedia.en:Hypochlorite {source="wikipedia.en"}
is_a: CHEBI:17996 ! chloride
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "ClO" xsd:string
property_value: chemrof:inchi_key_string "WQYVRQLZKVEZGA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClO/c1-2/q-1" xsd:string
property_value: chemrof:mass "51.452" xsd:decimal
property_value: chemrof:monoisotopic_mass "50.96432" xsd:decimal
property_value: chemrof:smiles_string "[O-]Cl" xsd:string

[Term]
id: CHEBI:29256
name: thiol
namespace: chebi_ontology
alt_id: CHEBI:13443
alt_id: CHEBI:13696
alt_id: CHEBI:17366
alt_id: CHEBI:26969
alt_id: CHEBI:8766
alt_id: CHEBI:9556
def: "An organosulfur compound in which a thiol group, ‒SH, is attached to a carbon atom of any aliphatic or aromatic moiety." []
subset: 3:STAR
synonym: "a thiol" RELATED [uniprot_ft]
synonym: "Mercaptan" RELATED [kegg.compound]
synonym: "mercaptans" RELATED [chebi]
synonym: "Merkaptan" RELATED [chebi]
synonym: "RSH" RELATED [iupac]
synonym: "Thiol" EXACT [KEGG_COMPOUND]
synonym: "Thiol" RELATED [kegg.compound]
synonym: "thiols" EXACT IUPAC:NAME [IUPAC]
synonym: "thiols" EXACT [ChEBI]
synonym: "thiols" RELATED IUPAC:NAME [iupac]
synonym: "thiols" RELATED [chebi]
xref: kegg.compound:C00145 {source="kegg.compound"}
xref: wikipedia.en:Thiol {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "HSR" xsd:string
property_value: chemrof:mass "33.073" xsd:decimal
property_value: chemrof:monoisotopic_mass "32.9799" xsd:decimal
property_value: chemrof:smiles_string "*S" xsd:string

[Term]
id: CHEBI:2936
name: Avenacin B-2
namespace: chebi_ontology
subset: 2:STAR
synonym: "Avenacin B-2" RELATED [kegg.compound]
xref: cas:90547-93-6 {source="cas"}
xref: kegg.compound:C08927 {source="kegg.compound"}
xref: knapsack:C00003503 {source="knapsack"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C54H80O20" xsd:string
property_value: chemrof:inchi_key_string "RTMPAEPNXWUCGZ-ITFDNFFVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1" xsd:string
property_value: chemrof:mass "1049.214" xsd:decimal
property_value: chemrof:monoisotopic_mass "1048.52429" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@H]3O[C@]34[C@]3([H])C[C@@](C)(C=O)[C@@H](OC(=O)c5ccccc5)C[C@]3(C)[C@@H](O)C[C@@]4(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3OC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:29503
name: 4',7-dihydroxyflavone
is_a: CHEBI:42491 ! flavone

[Term]
id: CHEBI:2961
name: Azukisaponin III
namespace: chebi_ontology
subset: 2:STAR
synonym: "Azukisaponin III" RELATED [kegg.compound]
xref: cas:82801-38-5 {source="cas"}
xref: kegg.compound:C08930 {source="kegg.compound"}
xref: knapsack:C00003504 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H66O15" xsd:string
property_value: chemrof:inchi_key_string "FXYSHYMHTAACSV-FTHMGGAWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1" xsd:string
property_value: chemrof:mass "810.975" xsd:decimal
property_value: chemrof:monoisotopic_mass "810.44017" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1(C)CO" xsd:string

[Term]
id: CHEBI:2979
name: baicalein
namespace: chebi_ontology
def: "A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7." []
subset: 3:STAR
synonym: "5,6,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [iupac]
synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,6,7-Trihydroxyflavone" RELATED [kegg.compound]
synonym: "Baicalein" RELATED [kegg.compound]
synonym: "Noroxylin" RELATED BRAND:NAME [chemidplus]
xref: cas:491-67-8 {source="cas"}
xref: chemspider:4444924 {source="chemspider"}
xref: drugbank:DB16101 {source="drugbank"}
xref: foodb.food:FDB012057 {source="foodb.food"}
xref: hmdb:HMDB0134890 {source="hmdb"}
xref: kegg.compound:C10023 {source="kegg.compound"}
xref: knapsack:C00001022 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6355 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12111095 {source="lipidmaps"}
xref: metacyc.compound:CPD-12724 {source="metacyc.compound"}
xref: patent:CN102429899 {source="patent"}
xref: pdb-ccd:3WL {source="pdb-ccd"}
xref: pubmed:10724177 {source="pubmed"}
xref: pubmed:11513834 {source="pubmed"}
xref: pubmed:15853750 {source="pubmed"}
xref: pubmed:22114686 {source="pubmed"}
xref: pubmed:22891631 {source="pubmed"}
xref: pubmed:23098745 {source="pubmed"}
xref: pubmed:23339711 {source="pubmed"}
xref: pubmed:26268338 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: pubmed:31976018 {source="pubmed"}
xref: pubmed:32618193 {source="pubmed"}
xref: pubmed:32737471 {source="pubmed"}
xref: pubmed:32781058 {source="pubmed"}
xref: pubmed:33062636 {source="pubmed"}
xref: pubmed:33075645 {source="pubmed"}
xref: pubmed:33095440 {source="pubmed"}
xref: pubmed:33121927 {source="pubmed"}
xref: pubmed:33166766 {source="pubmed"}
xref: pubmed:33272570 {source="pubmed"}
xref: pubmed:33348871 {source="pubmed"}
xref: pubmed:33446085 {source="pubmed"}
xref: pubmed:33491508 {source="pubmed"}
xref: pubmed:33511213 {source="pubmed"}
xref: pubmed:33670013 {source="pubmed"}
xref: pubmed:33777154 {source="pubmed"}
xref: pubmed:33779329 {source="pubmed"}
xref: pubmed:33794322 {source="pubmed"}
xref: pubmed:33880917 {source="pubmed"}
xref: pubmed:33921971 {source="pubmed"}
xref: pubmed:33939310 {source="pubmed"}
xref: pubmed:33996574 {source="pubmed"}
xref: pubmed:34008261 {source="pubmed"}
xref: pubmed:34015760 {source="pubmed"}
xref: pubmed:34038512 {source="pubmed"}
xref: pubmed:34044073 {source="pubmed"}
xref: pubmed:34060266 {source="pubmed"}
xref: pubmed:34072443 {source="pubmed"}
xref: pubmed:59001 {source="pubmed"}
xref: reaxys:272683 {source="reaxys"}
xref: wikipedia.en:Baicalein {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "FXNFHKRTJBSTCS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12" xsd:string

[Term]
id: CHEBI:29864
name: mannitol
namespace: chebi_ontology
alt_id: CHEBI:14574
alt_id: CHEBI:25163
def: "A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants." []
subset: 3:STAR
synonym: "mannitol" EXACT IUPAC:NAME [IUPAC]
synonym: "mannitol" RELATED IUPAC:NAME [iupac]
xref: pubmed:24269997 {source="pubmed"}
xref: pubmed:24323504 {source="pubmed"}
xref: pubmed:24374122 {source="pubmed"}
xref: pubmed:24861101 {source="pubmed"}
xref: wikipedia.en:Mannitol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H14O6" xsd:string
property_value: chemrof:mass "182.172" xsd:decimal
property_value: chemrof:monoisotopic_mass "182.07904" xsd:decimal

[Term]
id: CHEBI:30168
name: boron(3+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "B(3+)" RELATED [iupac]
synonym: "boron(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "boron(3+)" RELATED IUPAC:NAME [iupac]
synonym: "boron(3+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "boron(3+) ion" RELATED IUPAC:NAME [iupac]
synonym: "boron(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "boron(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "Boron, ion(3+)" RELATED [chemidplus]
xref: cas:22537-21-9 {source="cas"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "B" xsd:string
property_value: chemrof:inchi_key_string "FRWDHMWMHYXNLW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/B/q+3" xsd:string
property_value: chemrof:mass "10.812" xsd:decimal
property_value: chemrof:monoisotopic_mass "11.00766" xsd:decimal
property_value: chemrof:smiles_string "[B+3]" xsd:string

[Term]
id: CHEBI:30200
name: kaempferol 3-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:132836
alt_id: CHEBI:31745
def: "A kaempferol <em>O</em>-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a β-glycosidic linkage." []
subset: 3:STAR
synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [chemidplus]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [chebi]
synonym: "Astragalin" RELATED [chemidplus]
synonym: "astragaline" RELATED [chebi]
synonym: "Kaempferol 3-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Kaempferol 3-O-glucoside" RELATED [kegg.compound]
synonym: "kaempferol-3-O-beta-glucopyranoside" RELATED [chebi]
xref: cas:480-10-4 {source="cas"}
xref: hmdb:HMDB0037429 {source="hmdb"}
xref: kegg.compound:C12249 {source="kegg.compound"}
xref: knapsack:C00005138 {source="knapsack"}
xref: lipidmaps:LMPK12111725 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-453 {source="metacyc.compound"}
xref: pubmed:21329934 {source="pubmed"}
xref: pubmed:21466157 {source="pubmed"}
xref: pubmed:22210036 {source="pubmed"}
xref: pubmed:22489129 {source="pubmed"}
xref: pubmed:22766709 {source="pubmed"}
xref: reaxys:1359980 {source="reaxys"}
xref: wikipedia.en:Astragalin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O11" xsd:string
property_value: chemrof:inchi_key_string "JPUKWEQWGBDDQB-QSOFNFLRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" xsd:string
property_value: chemrof:mass "448.38" xsd:decimal
property_value: chemrof:monoisotopic_mass "448.10056" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:30248
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
namespace: chebi_ontology
alt_id: CHEBI:10379
alt_id: CHEBI:12348
alt_id: CHEBI:13377
alt_id: CHEBI:22759
alt_id: CHEBI:22771
alt_id: CHEBI:28015
def: "A tetrasaccharide comprising residues of galactose, <em>N</em>-acetylglucosamine, galactose and glucose in a linear sequence, all joined by β-linkages." []
subset: 3:STAR
synonym: "(Gal)2 (Glc)1 (GlcNAc)1" RELATED [chebi]
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [uniprot_ft]
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" RELATED [kegg.compound]
synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" RELATED [chebi]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc" RELATED [chebi]
synonym: "Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc" RELATED [chebi]
synonym: "Lacto-N-tetraose" EXACT []
synonym: "Lacto-N-tetraose" RELATED [kegg.compound]
synonym: "Lc4" RELATED [kegg.glycan]
synonym: "LNT" RELATED [kegg.glycan]
synonym: "r-Lactotetraose-HSA" RELATED [kegg.glycan]
xref: glygen:G45827GY {source="glygen"}
xref: glytoucan:G45827GY {source="glytoucan"}
xref: kegg.compound:C06371 {source="kegg.compound"}
xref: kegg.glycan:G00395 {source="kegg.glycan"}
xref: pubmed:10420591 {source="pubmed"}
xref: pubmed:10571152 {source="pubmed"}
xref: pubmed:11425797 {source="pubmed"}
xref: pubmed:12950254 {source="pubmed"}
xref: pubmed:15158661 {source="pubmed"}
xref: pubmed:16442513 {source="pubmed"}
xref: pubmed:18280461 {source="pubmed"}
xref: pubmed:1954629 {source="pubmed"}
xref: pubmed:2413844 {source="pubmed"}
xref: pubmed:2776132 {source="pubmed"}
xref: pubmed:3274083 {source="pubmed"}
xref: pubmed:6083447 {source="pubmed"}
xref: pubmed:6194884 {source="pubmed"}
xref: pubmed:7574700 {source="pubmed"}
xref: pubmed:7790083 {source="pubmed"}
xref: pubmed:9271064 {source="pubmed"}
xref: reaxys:4780271 {source="reaxys"}
is_a: CHEBI:50699 ! oligosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C26H45NO21" xsd:string
property_value: chemrof:inchi_key_string "AXQLFFDZXPOFPO-FSGZUBPKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1" xsd:string
property_value: chemrof:mass "707.632" xsd:decimal
property_value: chemrof:monoisotopic_mass "707.24841" xsd:decimal
property_value: chemrof:smiles_string "CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/3,4,3/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2/a4-b1_b3-c1_c3-d1" xsd:string

[Term]
id: CHEBI:30475
name: tin(2+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "Sn(2+)" RELATED [iupac]
synonym: "tin(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "tin(2+)" RELATED IUPAC:NAME [iupac]
synonym: "tin(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "tin(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "tin(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "tin(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "Tin, ion (Sn2+)" RELATED [chemidplus]
xref: cas:22541-90-8 {source="cas"}
xref: gmelin:6867 {source="gmelin"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Sn" xsd:string
property_value: chemrof:inchi_key_string "IUTCEZPPWBHGIX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Sn/q+2" xsd:string
property_value: chemrof:mass "118.711" xsd:decimal
property_value: chemrof:monoisotopic_mass "119.9011" xsd:decimal
property_value: chemrof:smiles_string "[Sn+2]" xsd:string

[Term]
id: CHEBI:30744
name: oxaloacetic acid
namespace: chebi_ontology
alt_id: CHEBI:24959
alt_id: CHEBI:25734
alt_id: CHEBI:7812
def: "An oxodicarboxylic acid that is succinic acid bearing a single oxo group." []
subset: 3:STAR
synonym: "2-Oxobutanedioic acid" EXACT [KEGG_COMPOUND]
synonym: "2-Oxobutanedioic acid" RELATED [kegg.compound]
synonym: "2-oxobutanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-oxobutanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-oxosuccinic acid" RELATED [nist]
synonym: "3-carboxy-3-oxopropanoic acid" RELATED [iupac]
synonym: "keto-succinic acid" RELATED [chebi]
synonym: "ketosuccinic acid" RELATED [nist]
synonym: "OAA" RELATED [nist]
synonym: "Oxalacetic acid" RELATED [kegg.compound]
synonym: "Oxaloacetic acid" RELATED [kegg.compound]
synonym: "oxobutanedioic acid" RELATED [chebi]
synonym: "Oxosuccinic acid" RELATED [kegg.compound]
xref: cas:328-42-7 {source="cas"}
xref: gmelin:1042886 {source="gmelin"}
xref: hmdb:HMDB0000223 {source="hmdb"}
xref: kegg.compound:C00036 {source="kegg.compound"}
xref: knapsack:C00001197 {source="knapsack"}
xref: lipidmaps:LMFA01170061 {source="lipidmaps"}
xref: metacyc.compound:OXALACETIC_ACID {source="metacyc.compound"}
xref: patent:US2011064679 {source="patent"}
xref: pdb-ccd:OAA {source="pdb-ccd"}
xref: pubmed:15710237 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:19793063 {source="pubmed"}
xref: pubmed:21825143 {source="pubmed"}
xref: pubmed:22451473 {source="pubmed"}
xref: pubmed:28322963 {source="pubmed"}
xref: pubmed:4014670 {source="pubmed"}
xref: pubmed:8422384 {source="pubmed"}
xref: reaxys:1705475 {source="reaxys"}
xref: wikipedia.en:Oxaloacetic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H4O5" xsd:string
property_value: chemrof:inchi_key_string "KHPXUQMNIQBQEV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" xsd:string
property_value: chemrof:mass "132.071" xsd:decimal
property_value: chemrof:monoisotopic_mass "132.00587" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(=O)C(=O)O" xsd:string

[Term]
id: CHEBI:30745
name: phenylacetic acid
namespace: chebi_ontology
alt_id: CHEBI:25977
alt_id: CHEBI:44686
alt_id: CHEBI:8085
def: "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group." []
subset: 3:STAR
synonym: "2-PHENYLACETIC ACID" RELATED [pdb-ccd]
synonym: "2-Phenylethanoic acid" RELATED [hmdb]
synonym: "alpha-toluic acid" RELATED [nist]
synonym: "Benzeneacetic acid" RELATED [kegg.compound]
synonym: "benzeneacetic acid" RELATED [nist]
synonym: "Benzylformic acid" RELATED [kegg.compound]
synonym: "Omega-Phenylacetic acid" RELATED [hmdb]
synonym: "omega-phenylacetic acid" RELATED [hmdb]
synonym: "PA" RELATED [chebi]
synonym: "Phenylacetic acid" EXACT [KEGG_COMPOUND]
synonym: "Phenylacetic acid" RELATED [kegg.compound]
synonym: "phenylacetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "phenylacetic acid" RELATED IUPAC:NAME [iupac]
xref: cas:103-82-2 {source="cas"}
xref: drugcentral:4624 {source="drugcentral"}
xref: ecmdb:ECMDB04128 {source="ecmdb"}
xref: gmelin:68976 {source="gmelin"}
xref: hmdb:HMDB0000209 {source="hmdb"}
xref: kegg.compound:C07086 {source="kegg.compound"}
xref: knapsack:C00000750 {source="knapsack"}
xref: metacyc.compound:PHENYLACETATE {source="metacyc.compound"}
xref: pdb-ccd:PAC {source="pdb-ccd"}
xref: pubmed:12147706 {source="pubmed"}
xref: pubmed:12569987 {source="pubmed"}
xref: pubmed:15057459 {source="pubmed"}
xref: pubmed:15506622 {source="pubmed"}
xref: pubmed:15646820 {source="pubmed"}
xref: pubmed:17622769 {source="pubmed"}
xref: pubmed:2083978 {source="pubmed"}
xref: pubmed:24587751 {source="pubmed"}
xref: pubmed:24631718 {source="pubmed"}
xref: pubmed:7544181 {source="pubmed"}
xref: pubmed:7716788 {source="pubmed"}
xref: reaxys:1099647 {source="reaxys"}
xref: wikipedia.en:Phenylacetic_acid {source="wikipedia.en"}
xref: ymdb:YMDB00891 {source="ymdb"}
is_a: CHEBI:166890 ! phenolic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O2" xsd:string
property_value: chemrof:inchi_key_string "WLJVXDMOQOGPHL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" xsd:string
property_value: chemrof:mass "136.15" xsd:decimal
property_value: chemrof:monoisotopic_mass "136.05243" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)Cc1ccccc1" xsd:string

[Term]
id: CHEBI:30763
name: 4-hydroxybenzoic acid
namespace: chebi_ontology
alt_id: CHEBI:1858
alt_id: CHEBI:20398
alt_id: CHEBI:44949
def: "A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." []
subset: 3:STAR
synonym: "4-carboxyphenol" RELATED [nist]
synonym: "4-Hydroxybenzoic acid" EXACT [KEGG_COMPOUND]
synonym: "4-Hydroxybenzoic acid" RELATED [kegg.compound]
synonym: "4-hydroxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "P-HYDROXYBENZOIC ACID" RELATED [pdb-ccd]
synonym: "p-hydroxybenzoic acid" RELATED [nist]
synonym: "p-salicylic acid" RELATED [nist]
xref: cas:99-96-7 {source="cas"}
xref: drugbank:DB04242 {source="drugbank"}
xref: ecmdb:ECMDB00500 {source="ecmdb"}
xref: gmelin:3102 {source="gmelin"}
xref: hmdb:HMDB0000500 {source="hmdb"}
xref: kegg.compound:C00156 {source="kegg.compound"}
xref: knapsack:C00000856 {source="knapsack"}
xref: pdb-ccd:PHB {source="pdb-ccd"}
xref: pubmed:17185273 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:24128482 {source="pubmed"}
xref: pubmed:24236566 {source="pubmed"}
xref: reaxys:970950 {source="reaxys"}
xref: wikipedia.en:4-Hydroxybenzoic_acid {source="wikipedia.en"}
xref: ymdb:YMDB00495 {source="ymdb"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O3" xsd:string
property_value: chemrof:inchi_key_string "FJKROLUGYXJWQN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" xsd:string
property_value: chemrof:mass "138.122" xsd:decimal
property_value: chemrof:monoisotopic_mass "138.03169" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:30764
name: 3-hydroxybenzoic acid
namespace: chebi_ontology
alt_id: CHEBI:1538
alt_id: CHEBI:20064
alt_id: CHEBI:39892
def: "A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from <em>Taxus baccata</em>. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc." []
subset: 3:STAR
synonym: "3-carboxyphenol" RELATED [nist]
synonym: "3-HYDROXYBENZOIC ACID" EXACT [PDBeChem]
synonym: "3-HYDROXYBENZOIC ACID" RELATED [pdb-ccd]
synonym: "3-Hydroxybenzoic acid" RELATED [kegg.compound]
synonym: "3-hydroxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-hydroxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "m-Hydroxybenzoic acid" RELATED [kegg.compound]
synonym: "m-hydroxybenzoic acid" RELATED [nist]
synonym: "m-salicylic acid" RELATED [nist]
xref: cas:99-06-9 {source="cas"}
xref: gmelin:3338 {source="gmelin"}
xref: hmdb:HMDB0002466 {source="hmdb"}
xref: kegg.compound:C00587 {source="kegg.compound"}
xref: knapsack:C00040822 {source="knapsack"}
xref: pdb-ccd:3HB {source="pdb-ccd"}
xref: pubmed:21539432 {source="pubmed"}
xref: pubmed:23113660 {source="pubmed"}
xref: pubmed:23392766 {source="pubmed"}
xref: pubmed:23718125 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: reaxys:508160 {source="reaxys"}
xref: wikipedia.en:3-Hydroxybenzoic_acid {source="wikipedia.en"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O3" xsd:string
property_value: chemrof:inchi_key_string "IJFXRHURBJZNAO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" xsd:string
property_value: chemrof:mass "138.122" xsd:decimal
property_value: chemrof:monoisotopic_mass "138.03169" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1cccc(O)c1" xsd:string

[Term]
id: CHEBI:30768
name: propionic acid
namespace: chebi_ontology
alt_id: CHEBI:26304
alt_id: CHEBI:45227
alt_id: CHEBI:8476
def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." []
subset: 3:STAR
synonym: "acide propanoique" RELATED [chebi]
synonym: "acide propionique" RELATED [nist]
synonym: "carboxyethane" RELATED [chemidplus]
synonym: "CH3-CH2-COOH" RELATED [iupac]
synonym: "ethanecarboxylic acid" RELATED [chemidplus]
synonym: "ethylformic acid" RELATED [chemidplus]
synonym: "metacetonic acid" RELATED [chemidplus]
synonym: "methylacetic acid" RELATED [chemidplus]
synonym: "PA" RELATED [chebi]
synonym: "PROPANOIC ACID" EXACT [PDBeChem]
synonym: "PROPANOIC ACID" RELATED [pdb-ccd]
synonym: "Propanoic acid" EXACT [KEGG_COMPOUND]
synonym: "Propanoic acid" RELATED [kegg.compound]
synonym: "propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "propioic acid" RELATED [lipidmaps]
synonym: "Propionic acid" RELATED [kegg.compound]
synonym: "propionic acid" RELATED [iupac]
synonym: "Propionsaeure" RELATED [chebi]
synonym: "propoic acid" RELATED [chebi]
synonym: "pseudoacetic acid" RELATED [chemidplus]
xref: beilstein:506071 {source="beilstein"}
xref: cas:79-09-4 {source="cas"}
xref: drugbank:DB03766 {source="drugbank"}
xref: gmelin:1821 {source="gmelin"}
xref: kegg.compound:C00163 {source="kegg.compound"}
xref: kegg.drug:D02310 {source="kegg.drug"}
xref: lipidmaps:LMFA01010003 {source="lipidmaps"}
xref: pdb-ccd:PPI {source="pdb-ccd"}
xref: ppdb:1341 {source="ppdb"}
xref: pubmed:15868474 {source="pubmed"}
xref: pubmed:1628870 {source="pubmed"}
xref: pubmed:16763906 {source="pubmed"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H6O2" xsd:string
property_value: chemrof:inchi_key_string "XBDQKXXYIPTUBI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" xsd:string
property_value: chemrof:mass "74.079" xsd:decimal
property_value: chemrof:monoisotopic_mass "74.03678" xsd:decimal
property_value: chemrof:smiles_string "CCC(=O)O" xsd:string

[Term]
id: CHEBI:30769
name: citric acid
namespace: chebi_ontology
alt_id: CHEBI:23322
alt_id: CHEBI:3727
alt_id: CHEBI:41523
def: "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms." []
subset: 3:STAR
synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [kegg.compound]
synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Hydroxytricarballylic acid" RELATED [kegg.compound]
synonym: "3-Carboxy-3-hydroxypentane-1,5-dioic acid" RELATED [hmdb]
synonym: "CITRIC ACID" RELATED [pdb-ccd]
synonym: "Citric acid" RELATED [kegg.compound]
synonym: "Citronensaeure" RELATED [chebi]
synonym: "E330" RELATED [chebi]
synonym: "H3cit" RELATED [iupac]
xref: bpdb:1359 {source="bpdb"}
xref: cas:77-92-9 {source="cas"}
xref: drugbank:DB04272 {source="drugbank"}
xref: drugcentral:666 {source="drugcentral"}
xref: gmelin:4240 {source="gmelin"}
xref: hmdb:HMDB0000094 {source="hmdb"}
xref: kegg.compound:C00158 {source="kegg.compound"}
xref: kegg.drug:D00037 {source="kegg.drug"}
xref: knapsack:C00007619 {source="knapsack"}
xref: metacyc.compound:CIT {source="metacyc.compound"}
xref: pdb-ccd:CIT {source="pdb-ccd"}
xref: pubmed:11762832 {source="pubmed"}
xref: pubmed:11782123 {source="pubmed"}
xref: pubmed:11857437 {source="pubmed"}
xref: pubmed:14537820 {source="pubmed"}
xref: pubmed:15311880 {source="pubmed"}
xref: pubmed:15934243 {source="pubmed"}
xref: pubmed:16232627 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:17357118 {source="pubmed"}
xref: pubmed:17604395 {source="pubmed"}
xref: pubmed:18298573 {source="pubmed"}
xref: pubmed:18960216 {source="pubmed"}
xref: pubmed:19288211 {source="pubmed"}
xref: pubmed:22115968 {source="pubmed"}
xref: pubmed:22192423 {source="pubmed"}
xref: pubmed:22264346 {source="pubmed"}
xref: pubmed:22373571 {source="pubmed"}
xref: pubmed:22509852 {source="pubmed"}
xref: reaxys:782061 {source="reaxys"}
xref: wikipedia.en:Citric_Acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H8O7" xsd:string
property_value: chemrof:inchi_key_string "KRKNYBCHXYNGOX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" xsd:string
property_value: chemrof:mass "192.123" xsd:decimal
property_value: chemrof:monoisotopic_mass "192.027" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(O)(CC(=O)O)C(=O)O" xsd:string

[Term]
id: CHEBI:30778
name: gallic acid
namespace: chebi_ontology
alt_id: CHEBI:24180
alt_id: CHEBI:5268
def: "A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5." []
subset: 3:STAR
synonym: "3,4,5-Trihydroxybenzoic acid" EXACT [KEGG_COMPOUND]
synonym: "3,4,5-Trihydroxybenzoic acid" RELATED [kegg.compound]
synonym: "3,4,5-trihydroxybenzoic acid" EXACT [ChEBI]
synonym: "3,4,5-trihydroxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3,4,5-trihydroxybenzoic acid" RELATED [chebi]
synonym: "3,4,5-trihydroxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Gallic acid" RELATED [kegg.compound]
synonym: "Pyrogallol-5-carboxylic acid" RELATED [kegg.compound]
xref: cas:149-91-7 {source="cas"}
xref: gmelin:27336 {source="gmelin"}
xref: hmdb:HMDB0005807 {source="hmdb"}
xref: kegg.compound:C01424 {source="kegg.compound"}
xref: knapsack:C00002647 {source="knapsack"}
xref: lincs.smallmolecule:LSM-37191 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-183 {source="metacyc.compound"}
xref: pubmed:11032918 {source="pubmed"}
xref: pubmed:14598907 {source="pubmed"}
xref: pubmed:17426744 {source="pubmed"}
xref: pubmed:18314336 {source="pubmed"}
xref: pubmed:19812218 {source="pubmed"}
xref: pubmed:20441561 {source="pubmed"}
xref: pubmed:21805983 {source="pubmed"}
xref: pubmed:24010549 {source="pubmed"}
xref: pubmed:24342507 {source="pubmed"}
xref: reaxys:2050274 {source="reaxys"}
xref: wikipedia.en:Gallic_acid {source="wikipedia.en"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H6O5" xsd:string
property_value: chemrof:inchi_key_string "LNTHITQWFMADLM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" xsd:string
property_value: chemrof:mass "170.12" xsd:decimal
property_value: chemrof:monoisotopic_mass "170.02152" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:30794
name: malonic acid
namespace: chebi_ontology
alt_id: CHEBI:25132
alt_id: CHEBI:44060
alt_id: CHEBI:6660
def: "An α,ω-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group." []
subset: 3:STAR
synonym: "H2malo" RELATED [iupac]
synonym: "HOOC-CH2-COOH" RELATED [iupac]
synonym: "MALONIC ACID" RELATED [pdb-ccd]
synonym: "Malonic acid" RELATED [kegg.compound]
synonym: "Propanedioic acid" EXACT [KEGG_COMPOUND]
synonym: "Propanedioic acid" RELATED [kegg.compound]
synonym: "propanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "propanedioic acid" RELATED IUPAC:NAME [iupac]
xref: cas:141-82-2 {source="cas"}
xref: drugbank:DB02175 {source="drugbank"}
xref: gmelin:2550 {source="gmelin"}
xref: hmdb:HMDB0000691 {source="hmdb"}
xref: kegg.compound:C00383 {source="kegg.compound"}
xref: knapsack:C00001193 {source="knapsack"}
xref: lipidmaps:LMFA01170041 {source="lipidmaps"}
xref: metacyc.compound:MALONATE {source="metacyc.compound"}
xref: pdb-ccd:MLA {source="pdb-ccd"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:1751370 {source="reaxys"}
xref: wikipedia.en:Malonic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H4O4" xsd:string
property_value: chemrof:inchi_key_string "OFOBLEOULBTSOW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" xsd:string
property_value: chemrof:mass "104.061" xsd:decimal
property_value: chemrof:monoisotopic_mass "104.01096" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(=O)O" xsd:string

[Term]
id: CHEBI:30805
name: dodecanoic acid
namespace: chebi_ontology
alt_id: CHEBI:23864
alt_id: CHEBI:23865
alt_id: CHEBI:41882
alt_id: CHEBI:4680
def: "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil." []
subset: 3:STAR
synonym: "1-undecanecarboxylic acid" RELATED [drugbank]
synonym: "ABL" RELATED [drugbank]
synonym: "C12 fatty acid" RELATED [drugbank]
synonym: "C12:0" RELATED [chebi]
synonym: "CH3-[CH2]10-COOH" RELATED [iupac]
synonym: "Coconut oil fatty acids" RELATED [drugbank]
synonym: "DAO" RELATED [drugbank]
synonym: "Dodecanoic acid" EXACT [KEGG_COMPOUND]
synonym: "Dodecanoic acid" RELATED [kegg.compound]
synonym: "dodecanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "dodecanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "dodecoic acid" RELATED [nist]
synonym: "Dodecylcarboxylate" RELATED [kegg.compound]
synonym: "Dodecylic acid" RELATED [drugbank]
synonym: "Duodecyclic acid" RELATED [drugbank]
synonym: "Duodecylic acid" RELATED [drugbank]
synonym: "LAURIC ACID" RELATED [pdb-ccd]
synonym: "Lauric acid" RELATED [kegg.compound]
synonym: "lauric acid" RELATED [chebi]
synonym: "Laurinsaeure" RELATED [drugbank]
synonym: "Laurinsaeure" RELATED [chebi]
synonym: "Laurostearic acid" RELATED [drugbank]
synonym: "N-dodecanoic acid" RELATED [drugbank]
synonym: "n-dodecanoic acid" RELATED [nist]
synonym: "Undecane-1-carboxylic acid" RELATED [drugbank]
synonym: "Vulvic acid" RELATED [drugbank]
xref: cas:143-07-7 {source="cas"}
xref: drugbank:DB03017 {source="drugbank"}
xref: drugcentral:4642 {source="drugcentral"}
xref: gmelin:103520 {source="gmelin"}
xref: hmdb:HMDB0000638 {source="hmdb"}
xref: kegg.compound:C02679 {source="kegg.compound"}
xref: knapsack:C00001221 {source="knapsack"}
xref: lipidmaps:LMFA01010012 {source="lipidmaps"}
xref: metacyc.compound:DODECANOATE {source="metacyc.compound"}
xref: pdb-ccd:DAO {source="pdb-ccd"}
xref: pubmed:19387482 {source="pubmed"}
xref: pubmed:26884207 {source="pubmed"}
xref: reaxys:1099477 {source="reaxys"}
xref: umbbd.compound:c0566 {source="umbbd.compound"}
xref: wikipedia.en:Lauric_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H24O2" xsd:string
property_value: chemrof:inchi_key_string "POULHZVOKOAJMA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" xsd:string
property_value: chemrof:mass "200.322" xsd:decimal
property_value: chemrof:monoisotopic_mass "200.17763" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:30814
name: digallic acid
namespace: chebi_ontology
alt_id: CHEBI:23723
alt_id: CHEBI:4543
subset: 3:STAR
synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Digallic acid" RELATED [kegg.compound]
synonym: "Gallic acid 3-monogallate" RELATED [chemidplus]
xref: beilstein:2177723 {source="beilstein"}
xref: cas:536-08-3 {source="cas"}
xref: kegg.compound:C01572 {source="kegg.compound"}
is_a: CHEBI:22707 ! benzenetriol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H10O9" xsd:string
property_value: chemrof:inchi_key_string "COVFEVWNJUOYRL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)" xsd:string
property_value: chemrof:mass "322.225" xsd:decimal
property_value: chemrof:monoisotopic_mass "322.03248" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" xsd:string

[Term]
id: CHEBI:30816
name: vanillic acid
namespace: chebi_ontology
alt_id: CHEBI:27278
alt_id: CHEBI:9933
def: "A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3." []
subset: 3:STAR
synonym: "4-Hydroxy-3-methoxybenzoic acid" EXACT [KEGG_COMPOUND]
synonym: "4-Hydroxy-3-methoxybenzoic acid" RELATED [kegg.compound]
synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxy-3-methoxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Vanillic acid" RELATED [kegg.compound]
xref: beilstein:2208364 {source="beilstein"}
xref: cas:121-34-6 {source="cas"}
xref: drugbank:DB02130 {source="drugbank"}
xref: gmelin:1472811 {source="gmelin"}
xref: hmdb:HMDB0000484 {source="hmdb"}
xref: kegg.compound:C06672 {source="kegg.compound"}
xref: knapsack:C00002682 {source="knapsack"}
xref: pdb-ccd:VNL {source="pdb-ccd"}
xref: pubmed:20482617 {source="pubmed"}
xref: pubmed:24078147 {source="pubmed"}
xref: pubmed:24314059 {source="pubmed"}
xref: ymdb:YMDB01802 {source="ymdb"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O4" xsd:string
property_value: chemrof:inchi_key_string "WKOLLVMJNQIZCI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" xsd:string
property_value: chemrof:mass "168.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "168.04226" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C(=O)O)ccc1O" xsd:string

[Term]
id: CHEBI:30853
name: glycyrrhetinic acid
namespace: chebi_ontology
alt_id: CHEBI:24417
alt_id: CHEBI:5507
def: "A pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30." []
subset: 3:STAR
synonym: "18beta-glycyrrhetic acid" RELATED [chemidplus]
synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" RELATED IUPAC:NAME [iupac]
synonym: "Enoxolone" RELATED [kegg.compound]
synonym: "Glycyrrhetinic acid" RELATED [kegg.compound]
xref: cas:1449-05-4 {source="cas"}
xref: cas:471-53-4 {source="cas"}
xref: drugcentral:3178 {source="drugcentral"}
xref: kegg.compound:C02283 {source="kegg.compound"}
xref: kegg.drug:D00156 {source="kegg.drug"}
xref: knapsack:C00003521 {source="knapsack"}
xref: pdb-ccd:CBW {source="pdb-ccd"}
xref: pubmed:14411793 {source="pubmed"}
xref: pubmed:17166674 {source="pubmed"}
xref: pubmed:18771671 {source="pubmed"}
xref: pubmed:24386942 {source="pubmed"}
xref: reaxys:2229654 {source="reaxys"}
xref: wikipedia.en:Glycyrrhetinic_acid {source="wikipedia.en"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H46O4" xsd:string
property_value: chemrof:inchi_key_string "MPDGHEJMBKOTSU-YKLVYJNSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" xsd:string
property_value: chemrof:mass "470.694" xsd:decimal
property_value: chemrof:monoisotopic_mass "470.33961" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C(=O)C=C3[C@]4([H])C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:3087
name: betulinic acid
namespace: chebi_ontology
alt_id: CHEBI:65491
def: "A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3β-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including <em>Syzygium claviflorum</em>. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties." []
subset: 3:STAR
synonym: "3beta-hydroxylup-20(29)-en-28-oic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3beta-hydroxylup-20(29)-en-28-oic acid" RELATED IUPAC:NAME [iupac]
synonym: "Betulinic acid" RELATED [kegg.compound]
synonym: "Mairin" RELATED [chemidplus]
xref: cas:472-15-1 {source="cas"}
xref: hmdb:HMDB0030094 {source="hmdb"}
xref: kegg.compound:C08619 {source="kegg.compound"}
xref: knapsack:C00003741 {source="knapsack"}
xref: lipidmaps:LMPR0106140004 {source="lipidmaps"}
xref: patent:RU2445317 {source="patent"}
xref: patent:RU2458933 {source="patent"}
xref: patent:US2012237629 {source="patent"}
xref: pubmed:14595673 {source="pubmed"}
xref: pubmed:15083202 {source="pubmed"}
xref: pubmed:20075711 {source="pubmed"}
xref: pubmed:7489361 {source="pubmed"}
xref: pubmed:8176401 {source="pubmed"}
xref: reaxys:2711110 {source="reaxys"}
xref: wikipedia.en:Betulinic_acid {source="wikipedia.en"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H48O3" xsd:string
property_value: chemrof:inchi_key_string "QGJZLNKBHJESQX-FZFNOLFKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1" xsd:string
property_value: chemrof:mass "456.711" xsd:decimal
property_value: chemrof:monoisotopic_mass "456.36035" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C(=O)O)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:30887
name: isocitric acid
namespace: chebi_ontology
alt_id: CHEBI:24886
alt_id: CHEBI:5998
def: "A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group." []
subset: 3:STAR
synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" EXACT [KEGG_COMPOUND]
synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [kegg.compound]
synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "1-Hydroxytricarballylic acid" RELATED [kegg.compound]
synonym: "3-carboxy-2,3-dideoxypentaric acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-carboxy-2,3-dideoxypentaric acid" RELATED IUPAC:NAME [iupac]
synonym: "Isocitric acid" RELATED [kegg.compound]
xref: cas:320-77-4 {source="cas"}
xref: drugbank:DB01727 {source="drugbank"}
xref: ecmdb:ECMDB04088 {source="ecmdb"}
xref: hmdb:HMDB0000193 {source="hmdb"}
xref: kegg.compound:C00311 {source="kegg.compound"}
xref: knapsack:C00001188 {source="knapsack"}
xref: metacyc.compound:Isocitrate {source="metacyc.compound"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:23989918 {source="pubmed"}
xref: pubmed:24702026 {source="pubmed"}
xref: reaxys:1727945 {source="reaxys"}
xref: wikipedia.en:Isocitric_acid {source="wikipedia.en"}
xref: ymdb:YMDB00026 {source="ymdb"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H8O7" xsd:string
property_value: chemrof:inchi_key_string "ODBLHEXUDAPZAU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" xsd:string
property_value: chemrof:mass "192.123" xsd:decimal
property_value: chemrof:monoisotopic_mass "192.027" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(C(=O)O)C(O)C(=O)O" xsd:string

[Term]
id: CHEBI:30911
name: glucitol
namespace: chebi_ontology
alt_id: CHEBI:15093
alt_id: CHEBI:26724
alt_id: CHEBI:26726
alt_id: CHEBI:33795
alt_id: CHEBI:33796
alt_id: CHEBI:9201
subset: 3:STAR
synonym: "glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "glucitol" RELATED IUPAC:NAME [iupac]
synonym: "gulitol" RELATED [chebi]
synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [iupac]
synonym: "Sorbitol" RELATED [kegg.compound]
xref: beilstein:1721909 {source="beilstein"}
xref: gmelin:83165 {source="gmelin"}
xref: wikipedia.en:Sorbitol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H14O6" xsd:string
property_value: chemrof:mass "182.172" xsd:decimal
property_value: chemrof:monoisotopic_mass "182.07904" xsd:decimal

[Term]
id: CHEBI:31018
name: (+)-gallocatechin
namespace: chebi_ontology
def: "A gallocatechin  that has (2<i>R</i>,3<i>S</i>)-configuration. It is found in green tea and bananas." []
subset: 3:STAR
synonym: "(+)-gallocatechol" RELATED [chebi]
synonym: "(2R,3S)-(+)-gallocatechin" RELATED [chebi]
synonym: "(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2R,3S)-flavan-3,3',4',5,5',7-hexol" RELATED [chebi]
synonym: "(2R,3S)-flavan-3,5,7,3',4',5'-hexol" RELATED [chebi]
synonym: "(2R,3S)-gallocatechin" RELATED [chebi]
synonym: "gallocatechin" RELATED [chebi]
xref: cas:970-73-0 {source="cas"}
xref: chemspider:58594 {source="chemspider"}
xref: kegg.compound:C12127 {source="kegg.compound"}
xref: knapsack:C00008817 {source="knapsack"}
xref: pubmed:22430120 {source="pubmed"}
xref: pubmed:9741297 {source="pubmed"}
xref: reaxys:94058 {source="reaxys"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O7" xsd:string
property_value: chemrof:inchi_key_string "XMOCLSLCDHWDHP-SWLSCSKDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1" xsd:string
property_value: chemrof:mass "306.27" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.07395" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:310312
name: isoliquiritigenin
namespace: chebi_ontology
alt_id: CHEBI:43173
alt_id: CHEBI:6022
def: "A member of the class of chalcones that is <i>trans</i>-chalcone hydroxylated at C-2', -4 and -4'." []
subset: 3:STAR
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" RELATED IUPAC:NAME [iupac]
synonym: "(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone" RELATED [chembl]
synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one" RELATED [chebi]
synonym: "2',4,4'-TRIHYDROXYCHALCONE" RELATED [pdb-ccd]
synonym: "2',4,4'-Trihydroxychalcone" RELATED [chemidplus]
synonym: "4,2',4'-Trihydroxychalcone" RELATED [chemidplus]
synonym: "Isoliquiritigenin" RELATED [kegg.compound]
synonym: "isoliquiritigenin" RELATED [uniprot_ft]
synonym: "trans-2',4,4'-trihydroxychalcone" RELATED [chebi]
xref: beilstein:1914296 {source="beilstein"}
xref: cas:961-29-5 {source="cas"}
xref: kegg.compound:C08650 {source="kegg.compound"}
xref: knapsack:C00006925 {source="knapsack"}
xref: lipidmaps:LMPK12120096 {source="lipidmaps"}
xref: metacyc.compound:CPD-3041 {source="metacyc.compound"}
xref: patent:CN101524341 {source="patent"}
xref: patent:CN102247339 {source="patent"}
xref: pdb-ccd:HCC {source="pdb-ccd"}
xref: pubmed:11501051 {source="pubmed"}
xref: pubmed:11853176 {source="pubmed"}
xref: pubmed:14510590 {source="pubmed"}
xref: pubmed:14640516 {source="pubmed"}
xref: pubmed:15878356 {source="pubmed"}
xref: pubmed:19067384 {source="pubmed"}
xref: pubmed:20146476 {source="pubmed"}
xref: pubmed:21158449 {source="pubmed"}
xref: pubmed:21691759 {source="pubmed"}
xref: pubmed:21720042 {source="pubmed"}
xref: pubmed:21815175 {source="pubmed"}
xref: pubmed:21866899 {source="pubmed"}
xref: pubmed:21945440 {source="pubmed"}
xref: pubmed:22076338 {source="pubmed"}
xref: reaxys:1914296 {source="reaxys"}
xref: wikipedia.en:Isoliquiritigenin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O4" xsd:string
property_value: chemrof:inchi_key_string "DXDRHHKMWQZJHT-FPYGCLRLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+" xsd:string
property_value: chemrof:mass "256.257" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.07356" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O" xsd:string

[Term]
id: CHEBI:31227
name: apigenin 7-O-neohesperidoside
namespace: chebi_ontology
def: "An apigenin derivative having an α-(1→2)-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety attached to the 7-hydroxy group." []
subset: 3:STAR
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" RELATED [chemidplus]
synonym: "Apigenin 7-O-neohesperidoside" RELATED [kegg.compound]
synonym: "Apigenin-7-O-rhamnoglucoside" RELATED [chemidplus]
synonym: "Rhoifolin" RELATED [kegg.compound]
synonym: "Rhoifoloside" RELATED [kegg.compound]
xref: cas:17306-46-6 {source="cas"}
xref: hmdb:HMDB0038848 {source="hmdb"}
xref: kegg.compound:C12627 {source="kegg.compound"}
xref: knapsack:C00004157 {source="knapsack"}
xref: lincs.smallmolecule:LSM-20984 {source="lincs.smallmolecule"}
xref: metacyc.compound:APIGENIN-7-O-NEOHESPERIDOSIDE {source="metacyc.compound"}
xref: pubmed:15631081 {source="pubmed"}
xref: pubmed:15974126 {source="pubmed"}
xref: pubmed:19771866 {source="pubmed"}
xref: pubmed:20222420 {source="pubmed"}
xref: reaxys:73879 {source="reaxys"}
xref: wikipedia.en:Rhoifolin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O14" xsd:string
property_value: chemrof:inchi_key_string "RPMNUQRUHXIGHK-PYXJVEIZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string
property_value: chemrof:mass "578.523" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.16356" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:31336
name: calcium glycerophosphate
namespace: chebi_ontology
def: "An organic calcium salt having glycerol 2-phosphate(2−) as the counterion." []
subset: 3:STAR
synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt" RELATED [chemidplus]
synonym: "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt" RELATED [chemidplus]
synonym: "beta-glycerophosphoric acid calcium salt" RELATED [chebi]
synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium 1,3-dihydroxypropan-2-yl phosphate" RELATED IUPAC:NAME [iupac]
synonym: "Calcium beta-glycerophosphate" RELATED [kegg.compound]
synonym: "calcium beta-glycerophosphate" RELATED [chebi]
synonym: "Calcium Glycerophosphate" RELATED [kegg.compound]
xref: cas:27214-00-2 {source="cas"}
xref: kegg.compound:C12935 {source="kegg.compound"}
xref: kegg.drug:D01488 {source="kegg.drug"}
xref: reaxys:3744916 {source="reaxys"}
is_a: CHEBI:51031 ! organic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H7O6P.Ca" xsd:string
property_value: chemrof:inchi_key_string "UHHRFSOMMCWGSO-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2" xsd:string
property_value: chemrof:mass "210.135" xsd:decimal
property_value: chemrof:monoisotopic_mass "209.96062" xsd:decimal
property_value: chemrof:smiles_string "O=P([O-])([O-])OC(CO)CO.[Ca+2]" xsd:string

[Term]
id: CHEBI:31342
name: Calcium hypochlorite
namespace: chebi_ontology
subset: 2:STAR
synonym: "bleaching powder" RELATED [chebi]
synonym: "Calcium hypochlorite" RELATED [kegg.compound]
synonym: "Chlorinated lime" RELATED [kegg.compound]
xref: cas:7778-54-3 {source="cas"}
xref: kegg.drug:D01727 {source="kegg.drug"}
is_a: CHEBI:190295 ! inorganic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ca.2ClO" xsd:string
property_value: chemrof:inchi_key_string "ZKQDCIXGCQPQNV-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1" xsd:string
property_value: chemrof:mass "142.982" xsd:decimal
property_value: chemrof:monoisotopic_mass "141.89013" xsd:decimal
property_value: chemrof:smiles_string "[Ca+2].[O-]Cl.[O-]Cl" xsd:string

[Term]
id: CHEBI:31346
name: calcium sulfate
namespace: chebi_ontology
subset: 3:STAR
synonym: "anhydrous gypsum" RELATED [nist]
synonym: "Calcium sulfate" RELATED [kegg.compound]
synonym: "calcium sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium sulfate" RELATED IUPAC:NAME [iupac]
synonym: "calcium sulfate, anhydrous" RELATED [nist]
synonym: "calcium sulphate" RELATED [chebi]
synonym: "CaSO4" RELATED [iupac]
synonym: "Kalziumsulfat" RELATED [chebi]
xref: cas:7778-18-9 {source="cas"}
xref: kegg.compound:C13194 {source="kegg.compound"}
xref: kegg.drug:D09201 {source="kegg.drug"}
is_a: CHEBI:190295 ! inorganic calcium salt
is_a: CHEBI:24840 ! inorganic sulfate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ca.O4S" xsd:string
property_value: chemrof:inchi_key_string "OSGAYBCDTDRGGQ-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string
property_value: chemrof:mass "136.141" xsd:decimal
property_value: chemrof:monoisotopic_mass "135.91432" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[Ca+2]" xsd:string

[Term]
id: CHEBI:31463
name: delphinidin 3-O-beta-D-glucoside
namespace: chebi_ontology
def: "An anthocyanin cation consisting of delphinidin having a β-<small>D</small>-glucosyl residue attached at the 3-hydroxy position." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "delfinidin 3-O-beta-D-glucoside" RELATED [chebi]
synonym: "Delphinidin 3-glucoside" RELATED [kegg.compound]
synonym: "Delphinidin 3-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Delphinidin 3-O-glucoside" RELATED [kegg.compound]
xref: cas:50986-17-9 {source="cas"}
xref: hmdb:HMDB0037997 {source="hmdb"}
xref: kegg.compound:C12138 {source="kegg.compound"}
xref: knapsack:C00006698 {source="knapsack"}
xref: lipidmaps:LMPK12010278 {source="lipidmaps"}
xref: pubmed:24493900 {source="pubmed"}
xref: reaxys:1695888 {source="reaxys"}
xref: wikipedia.en:Delphinidin-3-O-glucoside {source="wikipedia.en"}
is_a: CHEBI:28436 ! delphinidin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H21O12" xsd:string
property_value: chemrof:inchi_key_string "XENHPQQLDPAYIJ-PEVLUNPASA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "465.387" xsd:decimal
property_value: chemrof:monoisotopic_mass "465.10275" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:31604
name: ferric ammonium citrate
namespace: chebi_ontology
def: "A mixture of indefinite composition that contains ferric and ammonium cations and citrate(3−) anions, ferric ammonium citrate may be obtained as red crystals or a brownish yellow powder or as green crystals or powder. It is added to foods as an acidity regulator and anticaking agent. It is also used as a positive oral contrast agent in magnetic resonance imaging, and was formerly administered orally as a source of iron for the treatment of iron-deficiency anaemia." []
subset: 3:STAR
synonym: "ammonium ferric citrate" RELATED [chemidplus]
synonym: "ammonium iron(III) citrate" RELATED [chebi]
synonym: "E381" RELATED [chebi]
synonym: "FerriSeltz" RELATED BRAND:NAME [kegg.drug]
synonym: "iron ammonium citrate" EXACT []
xref: agr:IND21975024 {source="agr"}
xref: cas:1185-57-5 {source="cas"}
xref: drugbank:DB09501 {source="drugbank"}
xref: foodb.food:FDB014633 {source="foodb.food"}
xref: kegg.drug:D01644 {source="kegg.drug"}
xref: metacyc.compound:CPD-19639 {source="metacyc.compound"}
xref: pubmed:10394873 {source="pubmed"}
xref: pubmed:11050639 {source="pubmed"}
xref: pubmed:12460440 {source="pubmed"}
xref: pubmed:15009675 {source="pubmed"}
xref: pubmed:16182396 {source="pubmed"}
xref: pubmed:17478951 {source="pubmed"}
xref: pubmed:18509218 {source="pubmed"}
xref: pubmed:18849857 {source="pubmed"}
xref: pubmed:25006066 {source="pubmed"}
xref: pubmed:25721887 {source="pubmed"}
xref: pubmed:26224043 {source="pubmed"}
xref: pubmed:27898902 {source="pubmed"}
xref: pubmed:28578696 {source="pubmed"}
xref: pubmed:29619244 {source="pubmed"}
xref: pubmed:29890135 {source="pubmed"}
xref: pubmed:31521986 {source="pubmed"}
xref: pubmed:31850663 {source="pubmed"}
xref: pubmed:32587797 {source="pubmed"}
xref: pubmed:32871372 {source="pubmed"}
xref: pubmed:33532991 {source="pubmed"}
xref: pubmed:33746607 {source="pubmed"}
xref: pubmed:33791276 {source="pubmed"}
xref: pubmed:8626911 {source="pubmed"}
xref: pubmed:9657901 {source="pubmed"}
xref: pubmed:9847611 {source="pubmed"}
xref: reaxys:14508930 {source="reaxys"}
xref: wikipedia.en:Ammonium_ferric_citrate {source="wikipedia.en"}
is_a: CHEBI:190517 ! organic iron compound

[Term]
id: CHEBI:3168
name: brassicasterol
namespace: chebi_ontology
def: "An 3β-sterol that is (22<i>E</i>)-ergosta-5,22-diene substituted by a hydroxy group at position 3β. It is a phytosterol found in marine algae, fish, and rapeseed oil." []
subset: 3:STAR
synonym: "(22E)-ergosta-5,22-dien-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(22E)-ergosta-5,22-dien-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "(22E,24R)-24-methylcholesta-5,22-dien-3beta-ol" RELATED [chebi]
synonym: "(3beta,22E)-ergosta-5,22-dien-3-ol" RELATED [chebi]
synonym: "24(R)-methylcholesta-5,22E-dien-3beta-ol" RELATED [hmdb]
synonym: "24-methyl cholest-5,22-dien-3beta-ol" RELATED [chebi]
synonym: "brassicasterin" RELATED [nist]
synonym: "brassicasterol" RELATED [uniprot_ft]
synonym: "ergosta-5,22(E)-dien-3beta-ol" RELATED [chemidplus]
synonym: "ergosta-5,22E-dien-3beta-ol" RELATED [hmdb]
xref: cas:474-67-9 {source="cas"}
xref: foodb.food:FDB012496 {source="foodb.food"}
xref: hmdb:HMDB0011181 {source="hmdb"}
xref: kegg.compound:C08813 {source="kegg.compound"}
xref: knapsack:C00003646 {source="knapsack"}
xref: lipidmaps:LMST01030098 {source="lipidmaps"}
xref: metacyc.compound:CPD-4161 {source="metacyc.compound"}
xref: pubmed:11319028 {source="pubmed"}
xref: pubmed:12162789 {source="pubmed"}
xref: pubmed:15489546 {source="pubmed"}
xref: pubmed:21585343 {source="pubmed"}
xref: pubmed:29397797 {source="pubmed"}
xref: pubmed:30259993 {source="pubmed"}
xref: pubmed:30390455 {source="pubmed"}
xref: pubmed:30853340 {source="pubmed"}
xref: pubmed:30857717 {source="pubmed"}
xref: pubmed:31255261 {source="pubmed"}
xref: pubmed:31374906 {source="pubmed"}
xref: wikipedia.en:Brassicasterol {source="wikipedia.en"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H46O" xsd:string
property_value: chemrof:inchi_key_string "OILXMJHPFNGGTO-ZAUYPBDWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "398.675" xsd:decimal
property_value: chemrof:monoisotopic_mass "398.35487" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/[C@H](C)C(C)C" xsd:string

[Term]
id: CHEBI:31742
name: kaempferol 3-O-beta-D-galactoside
namespace: chebi_ontology
def: "A β-<small>D</small>-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Kaempferol 3-O-beta-D-galactoside" RELATED [kegg.compound]
synonym: "Trifolin" RELATED [kegg.compound]
synonym: "Trifolioside" RELATED [hmdb]
xref: cas:23627-87-4 {source="cas"}
xref: hmdb:HMDB0030864 {source="hmdb"}
xref: kegg.compound:C12626 {source="kegg.compound"}
xref: knapsack:C00005137 {source="knapsack"}
xref: lipidmaps:LMPK12111663 {source="lipidmaps"}
xref: metacyc.compound:CPD-7260 {source="metacyc.compound"}
xref: pubmed:13534567 {source="pubmed"}
xref: pubmed:15631505 {source="pubmed"}
xref: pubmed:21923561 {source="pubmed"}
xref: pubmed:22117193 {source="pubmed"}
xref: pubmed:630002 {source="pubmed"}
xref: reaxys:1359975 {source="reaxys"}
xref: wikipedia.en:Trifolin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O11" xsd:string
property_value: chemrof:inchi_key_string "JPUKWEQWGBDDQB-DTGCRPNFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1" xsd:string
property_value: chemrof:mass "448.38" xsd:decimal
property_value: chemrof:monoisotopic_mass "448.10056" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:31743
name: kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
namespace: chebi_ontology
def: "A sophoroside that is kaempferol attached to a β-<small>D</small>-sophorosyl residue at position 3 via a glycosidic linkage." []
subset: 3:STAR
synonym: "3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Kaempferol 3-O-beta-D-sophoroside" RELATED [kegg.compound]
synonym: "kaempferol 3-O-sophoroside" RELATED [chemidplus]
synonym: "Kaempferol-3-O-beta-D-sophoroside" RELATED [kegg.compound]
synonym: "Sophoraflavonoloside" RELATED [kegg.compound]
xref: cas:19895-95-5 {source="cas"}
xref: kegg.compound:C12634 {source="kegg.compound"}
xref: knapsack:C00005165 {source="knapsack"}
xref: metacyc.compound:CPD-8067 {source="metacyc.compound"}
xref: pubmed:14577635 {source="pubmed"}
xref: pubmed:17566335 {source="pubmed"}
xref: pubmed:895396 {source="pubmed"}
xref: reaxys:75115 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O16" xsd:string
property_value: chemrof:inchi_key_string "LKZDFKLGDGSGEO-UJECXLDQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1" xsd:string
property_value: chemrof:mass "610.521" xsd:decimal
property_value: chemrof:monoisotopic_mass "610.15338" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:31788
name: luteolin 7-O-neohesperidoside
namespace: chebi_ontology
def: "A disaccharide derivative that is luteolin  substituted by a 2-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "Lonicerin" RELATED [chemidplus]
synonym: "Luteolin 7-O-neohesperidoside" RELATED [kegg.compound]
synonym: "Luteolin-7-O-rhamnoside" RELATED [chemidplus]
synonym: "Luteolin-7-rutinoside" RELATED [chemidplus]
synonym: "Luteoline-7-rhamnoglucoside" RELATED [chemidplus]
synonym: "Scolymoside" RELATED [kegg.compound]
synonym: "Veronicastroside" RELATED [kegg.compound]
xref: cas:25694-72-8 {source="cas"}
xref: hmdb:HMDB0005799 {source="hmdb"}
xref: kegg.compound:C12630 {source="kegg.compound"}
xref: knapsack:C00004283 {source="knapsack"}
xref: metacyc.compound:LUTEOLIN-7-O-NEOHESPERIDOSIDE {source="metacyc.compound"}
xref: patent:KR20050005633 {source="patent"}
xref: pubmed:18600298 {source="pubmed"}
xref: pubmed:19771866 {source="pubmed"}
xref: pubmed:21656372 {source="pubmed"}
xref: reaxys:1361176 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O15" xsd:string
property_value: chemrof:inchi_key_string "SHPPXMGVUDNKLV-KMFFXDMSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string
property_value: chemrof:mass "594.522" xsd:decimal
property_value: chemrof:monoisotopic_mass "594.15847" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:31793
name: magnesium carbonate
namespace: chebi_ontology
def: "A magnesium salt with formula CMgO<small><sub>3</sub></small>. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals." []
subset: 3:STAR
synonym: "Magnesium carbonate" RELATED [kegg.compound]
synonym: "magnesium carbonate" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium carbonate" RELATED IUPAC:NAME [iupac]
synonym: "Magnesium carbonate anhydrous" RELATED [kegg.compound]
synonym: "Magnesiumkarbonat" RELATED [chebi]
synonym: "MgCO3" RELATED [iupac]
xref: cas:546-93-0 {source="cas"}
xref: kegg.compound:C12893 {source="kegg.compound"}
xref: wikipedia.en:Magnesium_Carbonate {source="wikipedia.en"}
is_a: CHEBI:190299 ! organic magnesium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CO3.Mg" xsd:string
property_value: chemrof:inchi_key_string "ZLNQQNXFFQJAID-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" xsd:string
property_value: chemrof:mass "84.313" xsd:decimal
property_value: chemrof:monoisotopic_mass "83.96979" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])[O-].[Mg+2]" xsd:string

[Term]
id: CHEBI:31799
name: malvidin 3-O-beta-D-glucoside
namespace: chebi_ontology
def: "An anthocyanin cation consisting of malvidin having a β-<small>D</small>-glucosyl residue attached at the 3-hydroxy position." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Enin" RELATED [kegg.compound]
synonym: "Malvidin 3-O-glucoside" RELATED [kegg.compound]
synonym: "Malvidin-3-glucoside" RELATED [kegg.compound]
xref: cas:18470-06-9 {source="cas"}
xref: cas:7228-78-6 {source="cas"}
xref: hmdb:HMDB0030777 {source="hmdb"}
xref: kegg.compound:C12140 {source="kegg.compound"}
xref: knapsack:C00006735 {source="knapsack"}
xref: lipidmaps:LMPK12010372 {source="lipidmaps"}
xref: reaxys:1696096 {source="reaxys"}
is_a: CHEBI:35218 ! anthocyanin cation
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H25O12" xsd:string
property_value: chemrof:inchi_key_string "PXUQTDZNOHRWLI-OXUVVOBNSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1" xsd:string
property_value: chemrof:mass "493.441" xsd:decimal
property_value: chemrof:monoisotopic_mass "493.13405" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O" xsd:string

[Term]
id: CHEBI:31967
name: pelargonidin 3-O-beta-D-glucoside
namespace: chebi_ontology
def: "An anthocyanin cation consisting of pelargonidin having a β-<small>D</small>-glucosyl residue attached at the 3-hydroxy position." []
subset: 3:STAR
synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [chemidplus]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [chebi]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" RELATED IUPAC:NAME [iupac]
synonym: "callistephin" RELATED [chebi]
synonym: "Pelargonidin 3-glucoside" RELATED [kegg.compound]
synonym: "Pelargonidin 3-O-beta-D-glucoside" RELATED [kegg.compound]
synonym: "Pelargonidin 3-O-glucoside" RELATED [kegg.compound]
synonym: "Pelargonidin-3-glucopyranoside" RELATED [chemidplus]
synonym: "Pelargonidin-3-glucoside" RELATED [chemidplus]
xref: beilstein:1672351 {source="beilstein"}
xref: beilstein:3919123 {source="beilstein"}
xref: cas:18466-51-8 {source="cas"}
xref: kegg.compound:C12137 {source="kegg.compound"}
xref: knapsack:C00006630 {source="knapsack"}
xref: lipidmaps:LMPK12010016 {source="lipidmaps"}
xref: metacyc.compound:PELARGONIDIN-3-GLUCOSIDE-CMPD {source="metacyc.compound"}
xref: pubmed:15656691 {source="pubmed"}
xref: reaxys:3901091 {source="reaxys"}
xref: wikipedia.en:Callistephin {source="wikipedia.en"}
is_a: CHEBI:4308 ! Dalbergin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H21O10" xsd:string
property_value: chemrof:inchi_key_string "ABVCUBUIXWJYSE-GQUPQBGVSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "433.389" xsd:decimal
property_value: chemrof:monoisotopic_mass "433.11292" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:31968
name: pelargonidin 3-O-rutinoside
namespace: chebi_ontology
def: "An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-α-<small>L</small>-mannosyl-(1→6)-β-<small>D</small>-glucosyl] residue attached at the 3-hydroxy position." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Pelargonidin 3-O-rutinoside" RELATED [kegg.compound]
xref: kegg.compound:C12644 {source="kegg.compound"}
xref: knapsack:C00006639 {source="knapsack"}
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O14" xsd:string
property_value: chemrof:inchi_key_string "IFYOHQQBIKDHFT-ASZXTAQUSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string
property_value: chemrof:mass "579.531" xsd:decimal
property_value: chemrof:monoisotopic_mass "579.17083" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:31985
name: petunidin 3-O-beta-D-glucoside
namespace: chebi_ontology
def: "An anthocyanin cation that is petunidin substituted at position 3 by a β-<small>D</small>-glucosyl residue" []
subset: 3:STAR
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Petunidin 3-glucoside" RELATED [kegg.compound]
synonym: "Petunidin 3-O-beta-D-glucopyranoside" RELATED [hmdb]
xref: cas:6988-81-4 {source="cas"}
xref: hmdb:HMDB0038097 {source="hmdb"}
xref: kegg.compound:C12139 {source="kegg.compound"}
xref: knapsack:C00006722 {source="knapsack"}
xref: lipidmaps:LMPK12010349 {source="lipidmaps"}
xref: reaxys:1613022 {source="reaxys"}
xref: wikipedia.en:Petunidin-3-O-glucoside {source="wikipedia.en"}
is_a: CHEBI:75318 ! petunidin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H23O12" xsd:string
property_value: chemrof:inchi_key_string "CCQDWIRWKWIUKK-QKYBYQKWSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1" xsd:string
property_value: chemrof:mass "479.414" xsd:decimal
property_value: chemrof:monoisotopic_mass "479.1184" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O" xsd:string

[Term]
id: CHEBI:32034
name: potassium bitartrate
namespace: chebi_ontology
def: "An organic potassium salt of <small>L</small>-tartaric acid. It is a by-product of winemaking and occurs naturally in grapes, the major fruit used to produce wine." []
subset: 3:STAR
synonym: "acid potassium tartrate" RELATED [chemidplus]
synonym: "cream of tartar" RELATED [chemidplus]
synonym: "Faccla" RELATED BRAND:NAME [chemidplus]
synonym: "Faccula" RELATED BRAND:NAME [chemidplus]
synonym: "Faecla" RELATED BRAND:NAME [chemidplus]
synonym: "Faecula" RELATED BRAND:NAME [chemidplus]
synonym: "monopotassium tartrate" RELATED [chemidplus]
synonym: "potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate" RELATED IUPAC:NAME [iupac]
synonym: "potassium acid tartrate" RELATED [chemidplus]
synonym: "potassium bitartrate" RELATED [chemidplus]
synonym: "potassium hydrogen tartrate" RELATED [chemidplus]
synonym: "potassium L-bitartrate" RELATED [chemidplus]
synonym: "potassium L-tartrate" RELATED [chemidplus]
synonym: "tartar" RELATED [chemidplus]
synonym: "tartar cream" RELATED [chemidplus]
synonym: "tartaric acid monopotassium salt" RELATED [chemidplus]
xref: agr:IND43756836 {source="agr"}
xref: cas:868-14-4 {source="cas"}
xref: drugbank:DB11107 {source="drugbank"}
xref: foodb.food:FDB016908 {source="foodb.food"}
xref: kegg.drug:D01561 {source="kegg.drug"}
xref: pubmed:22926733 {source="pubmed"}
xref: pubmed:25477685 {source="pubmed"}
xref: pubmed:27374600 {source="pubmed"}
xref: pubmed:28972743 {source="pubmed"}
xref: pubmed:31005706 {source="pubmed"}
xref: pubmed:31835564 {source="pubmed"}
xref: pubmed:32671853 {source="pubmed"}
xref: wikipedia.en:Potassium_bitartrate {source="wikipedia.en"}
is_a: CHEBI:50394 ! organic potassium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H5O6.K" xsd:string
property_value: chemrof:inchi_key_string "KYKNRZGSIGMXFH-ZVGUSBNCSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1" xsd:string
property_value: chemrof:mass "188.176" xsd:decimal
property_value: chemrof:monoisotopic_mass "187.97232" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]" xsd:string

[Term]
id: CHEBI:32036
name: potassium sulfate
namespace: chebi_ontology
subset: 3:STAR
synonym: "dipotassium sulfate" RELATED [chemidplus]
synonym: "K2SO4" RELATED [iupac]
synonym: "Kaliumsulfat" RELATED [chebi]
synonym: "Potassium sulfate" RELATED [kegg.compound]
synonym: "potassium sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium sulfate" RELATED IUPAC:NAME [iupac]
synonym: "potassium sulphate" RELATED [chebi]
xref: cas:7778-80-5 {source="cas"}
xref: kegg.compound:C13192 {source="kegg.compound"}
xref: kegg.drug:D01726 {source="kegg.drug"}
is_a: CHEBI:190303 ! inorganic potassium salt
is_a: CHEBI:24840 ! inorganic sulfate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2K.O4S" xsd:string
property_value: chemrof:inchi_key_string "OTYBMLCTZGSZBG-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" xsd:string
property_value: chemrof:mass "174.259" xsd:decimal
property_value: chemrof:monoisotopic_mass "173.87914" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[K+].[K+]" xsd:string

[Term]
id: CHEBI:32082
name: quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
namespace: chebi_ontology
def: "A quercetin <em>O</em>-glucoside that is quercetin attached to a β-<small>D</small>-sophorosyl residue at position 3 via a glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Baimaside" RELATED [kegg.compound]
synonym: "Quercetin 3-beta-D-sophoroside" RELATED [kegg.compound]
synonym: "Quercetin 3-O-sophoroside" RELATED [kegg.compound]
synonym: "QUOSP" RELATED [kegg.compound]
xref: cas:18609-17-1 {source="cas"}
xref: kegg.compound:C12667 {source="kegg.compound"}
xref: knapsack:C00005409 {source="knapsack"}
xref: pubmed:12403302 {source="pubmed"}
xref: pubmed:15688956 {source="pubmed"}
xref: pubmed:20131841 {source="pubmed"}
xref: pubmed:22410419 {source="pubmed"}
xref: pubmed:24273859 {source="pubmed"}
xref: pubmed:25924517 {source="pubmed"}
xref: pubmed:28213296 {source="pubmed"}
xref: pubmed:31441626 {source="pubmed"}
xref: pubmed:31771913 {source="pubmed"}
xref: pubmed:9416471 {source="pubmed"}
xref: reaxys:1278846 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O17" xsd:string
property_value: chemrof:inchi_key_string "RDUAJIJVNHKTQC-UJECXLDQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1" xsd:string
property_value: chemrof:mass "626.52" xsd:decimal
property_value: chemrof:monoisotopic_mass "626.1483" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:32139
name: sodium hydrogencarbonate
namespace: chebi_ontology
subset: 3:STAR
synonym: "baking soda" RELATED [chemidplus]
synonym: "bicarbonate of soda" RELATED [chemidplus]
synonym: "carbonic acid monosodium salt" RELATED [chemidplus]
synonym: "E 500" RELATED [chebi]
synonym: "E-500" RELATED [chebi]
synonym: "E500" RELATED [chebi]
synonym: "NaHCO3" RELATED [iupac]
synonym: "Natriumhydrogenkarbonat" RELATED [chemidplus]
synonym: "sodium acid carbonate" RELATED [chemidplus]
synonym: "Sodium bicarbonate" RELATED [kegg.compound]
synonym: "sodium hydrogen carbonate" RELATED [chemidplus]
synonym: "Sodium hydrogencarbonate" RELATED [kegg.compound]
synonym: "sodium hydrogencarbonate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium hydrogencarbonate" RELATED IUPAC:NAME [iupac]
xref: cas:144-55-8 {source="cas"}
xref: drugbank:DB01390 {source="drugbank"}
xref: kegg.compound:C12603 {source="kegg.compound"}
xref: kegg.drug:D01203 {source="kegg.drug"}
xref: ppdb:2873 {source="ppdb"}
xref: wikipedia.en:Sodium_Bicarbonate {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CHO3.Na" xsd:string
property_value: chemrof:inchi_key_string "UIIMBOGNXHQVGW-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" xsd:string
property_value: chemrof:mass "84.006" xsd:decimal
property_value: chemrof:monoisotopic_mass "83.98234" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])O.[Na+]" xsd:string

[Term]
id: CHEBI:32145
name: sodium hydroxide
namespace: chebi_ontology
subset: 3:STAR
synonym: "Aetznatron" RELATED [chebi]
synonym: "caustic soda" RELATED [nist]
synonym: "hydroxyde de sodium" RELATED [nist]
synonym: "NaOH" RELATED [iupac]
synonym: "Natriumhydroxid" RELATED [nist]
synonym: "soda lye" RELATED [nist]
synonym: "sodium hydrate" RELATED [nist]
synonym: "Sodium hydroxide" RELATED [kegg.compound]
synonym: "sodium hydroxide" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium hydroxide" RELATED IUPAC:NAME [iupac]
synonym: "soude caustique" RELATED [chebi]
xref: cas:1310-73-2 {source="cas"}
xref: gmelin:68430 {source="gmelin"}
xref: kegg.compound:C12569 {source="kegg.compound"}
xref: kegg.drug:D01169 {source="kegg.drug"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "HO.Na" xsd:string
property_value: chemrof:inchi_key_string "HEMHJVSKTPXQMS-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Na.H2O/h;1H2/q+1;/p-1" xsd:string
property_value: chemrof:mass "39.997" xsd:decimal
property_value: chemrof:monoisotopic_mass "39.99251" xsd:decimal
property_value: chemrof:smiles_string "[Na+].[OH-]" xsd:string

[Term]
id: CHEBI:32149
name: sodium sulfate
namespace: chebi_ontology
subset: 3:STAR
synonym: "disodium sulfate" RELATED [nist]
synonym: "disodium sulphate" RELATED [nist]
synonym: "Na2SO4" RELATED [iupac]
synonym: "Natriumsulfat" RELATED [nist]
synonym: "salt cake" RELATED [nist]
synonym: "Sodium sulfate" RELATED [kegg.compound]
synonym: "sodium sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium sulfate" RELATED IUPAC:NAME [iupac]
synonym: "sodium sulfate, anhydrous" RELATED [nist]
synonym: "sodium sulphate" RELATED [nist]
xref: cas:7757-82-6 {source="cas"}
xref: kegg.compound:C13199 {source="kegg.compound"}
xref: kegg.drug:D01732 {source="kegg.drug"}
is_a: CHEBI:24840 ! inorganic sulfate salt
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2Na.O4S" xsd:string
property_value: chemrof:inchi_key_string "PMZURENOXWZQFD-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" xsd:string
property_value: chemrof:mass "142.043" xsd:decimal
property_value: chemrof:monoisotopic_mass "141.93127" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[Na+].[Na+]" xsd:string

[Term]
id: CHEBI:32357
name: trans-3-coumaric acid
namespace: chebi_ontology
def: "A 3-coumaric acid that is phenol substituted with <em>trans</em>-2-propenoic acid at position C-3." []
subset: 3:STAR
synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [nist]
synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [chebi]
synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [chemidplus]
synonym: "3-Coumaric acid" RELATED [kegg.compound]
synonym: "m-Coumaric acid" RELATED [hmdb]
synonym: "m-Hydroxycinnamic acid" RELATED [hmdb]
synonym: "trans-3-Hydroxycinnamate" RELATED [kegg.compound]
synonym: "trans-3-Hydroxycinnamic acid" RELATED [hmdb]
xref: cas:14755-02-3 {source="cas"}
xref: cas:588-30-7 {source="cas"}
xref: gmelin:2245631 {source="gmelin"}
xref: hmdb:HMDB0001713 {source="hmdb"}
xref: kegg.compound:C12621 {source="kegg.compound"}
xref: pubmed:15120569 {source="pubmed"}
xref: pubmed:22014177 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:2084229 {source="reaxys"}
xref: wikipedia.en:M-coumaric_acid {source="wikipedia.en"}
is_a: CHEBI:47925 ! 3-coumaric acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "KKSDGJDHHZEWEP-SNAWJCMRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)/C=C/c1cccc(O)c1" xsd:string

[Term]
id: CHEBI:32365
name: heptadecanoic acid
namespace: chebi_ontology
def: "A C<small><sub>17</sub></small> saturated fatty acid and trace component of fats in ruminants." []
subset: 3:STAR
synonym: "17:0" RELATED [chebi]
synonym: "C17:0" RELATED [chebi]
synonym: "CH3-[CH2]15-COOH" RELATED [iupac]
synonym: "heptadecanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "heptadecanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "heptadecoic acid" RELATED [chebi]
synonym: "heptadecylic acid" RELATED [chebi]
synonym: "margaric acid" RELATED [chemidplus]
synonym: "margarinic acid" RELATED [nist]
synonym: "Margarinsaeure" RELATED [chebi]
synonym: "n-heptadecanoic acid" RELATED [nist]
synonym: "n-heptadecoic acid" RELATED [nist]
synonym: "n-heptadecylic acid" RELATED [nist]
xref: cas:506-12-7 {source="cas"}
xref: gmelin:253195 {source="gmelin"}
xref: hmdb:HMDB0002259 {source="hmdb"}
xref: knapsack:C00007426 {source="knapsack"}
xref: lipidmaps:LMFA01010017 {source="lipidmaps"}
xref: metacyc.compound:CPD-7830 {source="metacyc.compound"}
xref: pubmed:13269382 {source="pubmed"}
xref: pubmed:13400103 {source="pubmed"}
xref: pubmed:13403863 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:24708591 {source="pubmed"}
xref: reaxys:1781004 {source="reaxys"}
xref: wikipedia.en:Heptadecanoic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H34O2" xsd:string
property_value: chemrof:inchi_key_string "KEMQGTRYUADPNZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" xsd:string
property_value: chemrof:mass "270.457" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.25588" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:3237
name: butein
namespace: chebi_ontology
def: "A chalcone that is (<i>E</i>)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'." []
subset: 3:STAR
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one" RELATED [chebi]
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" RELATED IUPAC:NAME [iupac]
synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one" RELATED IUPAC:NAME [iupac]
synonym: "(E)-2',3,4,4'-terahydroxychalcone" RELATED [chebi]
synonym: "2',3,4,4'-Tetrahydroxychalcone" RELATED [chemidplus]
synonym: "2',4',3,4-tetrahydroxychalcone" RELATED [metacyc.compound]
synonym: "3,4,2',4'-Tetrahydroxychalcone" RELATED [chemidplus]
synonym: "Butein" RELATED [kegg.compound]
xref: cas:487-52-5 {source="cas"}
xref: chemspider:4444634 {source="chemspider"}
xref: foodb.food:FDB000082 {source="foodb.food"}
xref: kegg.compound:C08578 {source="kegg.compound"}
xref: knapsack:C00006941 {source="knapsack"}
xref: lincs.smallmolecule:LSM-42896 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12120111 {source="lipidmaps"}
xref: metacyc.compound:BUTEIN {source="metacyc.compound"}
xref: pdb-ccd:BUN {source="pdb-ccd"}
xref: pubmed:12939617 {source="pubmed"}
xref: pubmed:19643530 {source="pubmed"}
xref: pubmed:20515942 {source="pubmed"}
xref: pubmed:20681544 {source="pubmed"}
xref: pubmed:20696233 {source="pubmed"}
xref: pubmed:20826149 {source="pubmed"}
xref: pubmed:21131551 {source="pubmed"}
xref: pubmed:21170936 {source="pubmed"}
xref: pubmed:21212525 {source="pubmed"}
xref: pubmed:21770460 {source="pubmed"}
xref: pubmed:21964506 {source="pubmed"}
xref: pubmed:22114764 {source="pubmed"}
xref: pubmed:22155143 {source="pubmed"}
xref: pubmed:22180353 {source="pubmed"}
xref: pubmed:22185775 {source="pubmed"}
xref: pubmed:22245810 {source="pubmed"}
xref: pubmed:26081470 {source="pubmed"}
xref: pubmed:29258953 {source="pubmed"}
xref: pubmed:30344763 {source="pubmed"}
xref: pubmed:31665136 {source="pubmed"}
xref: pubmed:32033283 {source="pubmed"}
xref: pubmed:32181410 {source="pubmed"}
xref: pubmed:32325749 {source="pubmed"}
xref: pubmed:32642916 {source="pubmed"}
xref: pubmed:32663368 {source="pubmed"}
xref: pubmed:33209079 {source="pubmed"}
xref: pubmed:33294263 {source="pubmed"}
xref: pubmed:33325610 {source="pubmed"}
xref: pubmed:34271434 {source="pubmed"}
xref: pubmed:34481015 {source="pubmed"}
xref: reaxys:2056928 {source="reaxys"}
xref: wikipedia.en:Butein {source="wikipedia.en"}
is_a: CHEBI:23086 ! chalcones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O5" xsd:string
property_value: chemrof:inchi_key_string "AYMYWHCQALZEGT-ORCRQEGFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+" xsd:string
property_value: chemrof:mass "272.256" xsd:decimal
property_value: chemrof:monoisotopic_mass "272.06847" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O" xsd:string

[Term]
id: CHEBI:32374
name: trans-4-coumaric acid
namespace: chebi_ontology
alt_id: CHEBI:15796
alt_id: CHEBI:1812
alt_id: CHEBI:27061
alt_id: CHEBI:43108
def: "The <i>trans</i>-isomer of 4-coumaric acid." []
subset: 3:STAR
synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [chebi]
synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [chemidplus]
synonym: "(E)-p-coumaric acid" RELATED [nist]
synonym: "(E)-p-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [pdb-ccd]
synonym: "4-Hydroxycinnamic acid" RELATED [kegg.compound]
synonym: "naringeninic acid" RELATED [nist]
synonym: "p-Coumaric acid" RELATED [kegg.compound]
synonym: "trans-4-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "trans-p-coumaric acid" RELATED [nist]
synonym: "trans-p-coumarinic acid" RELATED [chemidplus]
synonym: "trans-p-Hydroxycinnamate" RELATED [kegg.compound]
synonym: "trans-p-hydroxycinnamic acid" RELATED [chemidplus]
xref: cas:501-98-4 {source="cas"}
xref: cas:7400-08-0 {source="cas"}
xref: gmelin:2245630 {source="gmelin"}
xref: hmdb:HMDB0002035 {source="hmdb"}
xref: kegg.compound:C00811 {source="kegg.compound"}
xref: knapsack:C00000152 {source="knapsack"}
xref: knapsack:C00000580 {source="knapsack"}
xref: pdb-ccd:HC4 {source="pdb-ccd"}
xref: pubmed:1057163 {source="pubmed"}
xref: pubmed:12231735 {source="pubmed"}
xref: pubmed:22511179 {source="pubmed"}
xref: reaxys:2207383 {source="reaxys"}
xref: wikipedia.en:P-Coumaric_acid {source="wikipedia.en"}
is_a: CHEBI:36090 ! 4-coumaric acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "NGSWKAQJJWESNS-ZZXKWVIFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)/C=C/c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:32389
name: all-cis-octadeca-6,9,12,15-tetraenoic acid
namespace: chebi_ontology
def: "An octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the <i>all</i>-<i>cis</i>-isomer). It has been isolated from <em>Lithospermum officinale</em> and fish oils." []
subset: 3:STAR
synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid" RELATED [kegg.compound]
synonym: "6,9,12,15-Octadecatetraenoic acid" RELATED [kegg.compound]
synonym: "SDA" RELATED [chebi]
synonym: "stearidonic acid" RELATED [chebi]
xref: cas:20290-75-9 {source="cas"}
xref: hmdb:HMDB0006547 {source="hmdb"}
xref: kegg.compound:C16300 {source="kegg.compound"}
xref: knapsack:C00000405 {source="knapsack"}
xref: lipidmaps:LMFA01030357 {source="lipidmaps"}
xref: metacyc.compound:CPD-12653 {source="metacyc.compound"}
xref: patent:CA2827585 {source="patent"}
xref: patent:KR20130045846 {source="patent"}
xref: pubmed:23932357 {source="pubmed"}
xref: pubmed:24553695 {source="pubmed"}
xref: reaxys:1712973 {source="reaxys"}
xref: wikipedia.en:Stearidonic_acid {source="wikipedia.en"}
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H28O2" xsd:string
property_value: chemrof:inchi_key_string "JIWBIWFOSCKQMA-LTKCOYKYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" xsd:string
property_value: chemrof:mass "276.42" xsd:decimal
property_value: chemrof:monoisotopic_mass "276.20893" xsd:decimal
property_value: chemrof:smiles_string "CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:32425
name: (11Z)-icos-11-enoic acid
namespace: chebi_ontology
def: "An icosenoic acid having a <i>cis</i>- double bond at position 11." []
subset: 3:STAR
synonym: "(11Z)-Eicosenoic acid" RELATED [kegg.compound]
synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(11Z)-icos-11-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(11Z)-Icosenoic acid" RELATED [kegg.compound]
synonym: "(Z)-eicos-11-enoic acid" RELATED [chebi]
synonym: "(Z)-icos-11-enoic acid" RELATED [chebi]
synonym: "(Z)-Icosa-11-enoic acid" RELATED [kegg.compound]
synonym: "11-Eicosenoic acid" RELATED [kegg.compound]
synonym: "11-Icosenoic acid" RELATED [kegg.compound]
synonym: "20:1" RELATED [chebi]
synonym: "cis-11-eicosenoic acid" RELATED [chebi]
synonym: "cis-Delta(11)-eicosenoic acid" RELATED [chebi]
synonym: "cis-gondoic acid" RELATED [chebi]
synonym: "Eicosenoic acid" RELATED [kegg.compound]
synonym: "gondoic acid" RELATED [chebi]
synonym: "Z-Delta(11)-Eicosensaeure" RELATED [chebi]
xref: hmdb:HMDB0002231 {source="hmdb"}
xref: kegg.compound:C16526 {source="kegg.compound"}
xref: knapsack:C00035628 {source="knapsack"}
xref: lipidmaps:LMFA01030085 {source="lipidmaps"}
xref: pubmed:11929276 {source="pubmed"}
xref: pubmed:14667942 {source="pubmed"}
xref: pubmed:16581239 {source="pubmed"}
xref: pubmed:34287699 {source="pubmed"}
xref: pubmed:37130451 {source="pubmed"}
xref: reaxys:1727313 {source="reaxys"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H38O2" xsd:string
property_value: chemrof:inchi_key_string "BITHHVVYSMSWAG-KTKRTIGZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" xsd:string
property_value: chemrof:mass "310.522" xsd:decimal
property_value: chemrof:monoisotopic_mass "310.28718" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC/C=CCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:32446
name: all-trans-neoxanthin
namespace: chebi_ontology
alt_id: CHEBI:22344
alt_id: CHEBI:44249
alt_id: CHEBI:7517
def: "A neoxanthin in which all of the double bonds have <i>trans</i> geometry." []
subset: 3:STAR
synonym: "(3S,3'S,5R,5'R,6R,6'S,8R)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,3'S,5R,5'R,6R,6'S,8R)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol" RELATED IUPAC:NAME [iupac]
synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" RELATED IUPAC:NAME [iupac]
synonym: "all-trans-Neoxanthin" RELATED [kegg.compound]
synonym: "all-trans-neoxanthin" RELATED [uniprot_ft]
synonym: "Neoxanthin" RELATED [kegg.compound]
xref: beilstein:101197 {source="beilstein"}
xref: cas:14660-91-4 {source="cas"}
xref: hmdb:HMDB0003020 {source="hmdb"}
xref: kegg.compound:C08606 {source="kegg.compound"}
xref: kegg.compound:C13431 {source="kegg.compound"}
xref: knapsack:C00003780 {source="knapsack"}
xref: metacyc.compound:CPD1F-135 {source="metacyc.compound"}
xref: pubmed:11029576 {source="pubmed"}
xref: pubmed:13706623 {source="pubmed"}
xref: pubmed:15333710 {source="pubmed"}
xref: pubmed:22502907 {source="pubmed"}
xref: pubmed:8610051 {source="pubmed"}
xref: reaxys:101197 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O4" xsd:string
property_value: chemrof:inchi_key_string "PGYAYSRVSAJXTE-MTYISEJWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" xsd:string
property_value: chemrof:mass "600.884" xsd:decimal
property_value: chemrof:monoisotopic_mass "600.41786" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string

[Term]
id: CHEBI:32588
name: potassium chloride
namespace: chebi_ontology
def: "A metal chloride salt with a K(+) counterion." []
subset: 3:STAR
synonym: "[KCl]" RELATED [molbase]
synonym: "Kaliumchlorid" RELATED [chebi]
synonym: "Kaon-Cl 10" RELATED BRAND:NAME [kegg.drug]
synonym: "KCl" RELATED [iupac]
synonym: "Klor-con" RELATED BRAND:NAME [kegg.drug]
synonym: "Klotrix" RELATED BRAND:NAME [kegg.drug]
synonym: "Monopotassium chloride" RELATED [drugbank]
synonym: "muriate of potash" RELATED [nist]
synonym: "potassium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium chloride" RELATED IUPAC:NAME [iupac]
synonym: "sylvite" RELATED [chebi]
xref: cas:7447-40-7 {source="cas"}
xref: drugbank:DB00761 {source="drugbank"}
xref: kegg.drug:D02060 {source="kegg.drug"}
xref: metacyc.compound:KCL {source="metacyc.compound"}
xref: molbase:881 {source="molbase"}
xref: reaxys:3534978 {source="reaxys"}
xref: wikipedia.en:Potassium_Chloride {source="wikipedia.en"}
is_a: CHEBI:190303 ! inorganic potassium salt
is_a: CHEBI:36093 ! inorganic chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cl.K" xsd:string
property_value: chemrof:inchi_key_string "WCUXLLCKKVVCTQ-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClH.K/h1H;/q;+1/p-1" xsd:string
property_value: chemrof:mass "74.551" xsd:decimal
property_value: chemrof:monoisotopic_mass "73.93256" xsd:decimal
property_value: chemrof:smiles_string "[Cl-].[K+]" xsd:string

[Term]
id: CHEBI:32599
name: magnesium sulfate
namespace: chebi_ontology
def: "A magnesium salt having sulfate as the counterion." []
subset: 3:STAR
synonym: "magnesium sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium sulfate" RELATED IUPAC:NAME [iupac]
synonym: "Magnesium sulfate (1:1)" RELATED [chemidplus]
synonym: "magnesium sulfate anhydrous" RELATED [chemidplus]
synonym: "magnesium sulphate" RELATED [nist]
synonym: "magnesium(II) sulfate" RELATED [nist]
synonym: "Magnesiumsulfat" RELATED [chebi]
synonym: "MgSO4" RELATED [iupac]
synonym: "sulfuric acid magnesium salt" RELATED [nist]
synonym: "sulphate of magnesia" RELATED [chebi]
xref: cas:7487-88-9 {source="cas"}
xref: drugbank:DB00653 {source="drugbank"}
xref: pubmed:10723972 {source="pubmed"}
xref: pubmed:11251702 {source="pubmed"}
xref: pubmed:15357561 {source="pubmed"}
xref: pubmed:19805935 {source="pubmed"}
xref: pubmed:31092073 {source="pubmed"}
xref: pubmed:31412352 {source="pubmed"}
xref: pubmed:32063925 {source="pubmed"}
xref: pubmed:32256123 {source="pubmed"}
xref: pubmed:8991630 {source="pubmed"}
xref: reaxys:4208125 {source="reaxys"}
is_a: CHEBI:24840 ! inorganic sulfate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mg.O4S" xsd:string
property_value: chemrof:inchi_key_string "CSNNHWWHGAXBCP-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string
property_value: chemrof:mass "120.368" xsd:decimal
property_value: chemrof:monoisotopic_mass "119.93677" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[Mg+2]" xsd:string

[Term]
id: CHEBI:32816
name: pyruvic acid
namespace: chebi_ontology
alt_id: CHEBI:26466
alt_id: CHEBI:45253
alt_id: CHEBI:8685
def: "A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis." []
subset: 3:STAR
synonym: "2-ketopropionic acid" RELATED [chemidplus]
synonym: "2-Oxopropanoic acid" EXACT [KEGG_COMPOUND]
synonym: "2-Oxopropanoic acid" RELATED [kegg.compound]
synonym: "2-oxopropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-oxopropanoic acid" EXACT [ChEBI]
synonym: "2-oxopropanoic acid" RELATED [chebi]
synonym: "2-oxopropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Oxopropansaeure" RELATED [chemidplus]
synonym: "2-Oxopropionsaeure" RELATED [chemidplus]
synonym: "Acetylformic acid" RELATED [hmdb]
synonym: "acetylformic acid" RELATED [nist]
synonym: "acide pyruvique" RELATED [chebi]
synonym: "alpha-ketopropionic acid" RELATED [nist]
synonym: "alpha-Oxopropionsaeure" RELATED [chemidplus]
synonym: "Brenztraubensaeure" RELATED [chebi]
synonym: "BTS" RELATED [chemidplus]
synonym: "CH3COCOOH" RELATED [nist]
synonym: "Pyroracemic acid" RELATED [kegg.compound]
synonym: "PYRUVIC ACID" RELATED [pdb-ccd]
synonym: "Pyruvic acid" RELATED [kegg.compound]
synonym: "pyruvic acid" RELATED [chebi]
xref: beilstein:506211 {source="beilstein"}
xref: cas:127-17-3 {source="cas"}
xref: drugbank:DB00119 {source="drugbank"}
xref: ecmdb:ECMDB00243 {source="ecmdb"}
xref: gmelin:101087 {source="gmelin"}
xref: hmdb:HMDB0000243 {source="hmdb"}
xref: kegg.compound:C00022 {source="kegg.compound"}
xref: knapsack:C00001200 {source="knapsack"}
xref: lipidmaps:LMFA01060077 {source="lipidmaps"}
xref: metacyc.compound:PYRUVATE {source="metacyc.compound"}
xref: pdb-ccd:PYR {source="pdb-ccd"}
xref: pubmed:11762589 {source="pubmed"}
xref: pubmed:19260671 {source="pubmed"}
xref: pubmed:22150460 {source="pubmed"}
xref: pubmed:22233273 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:506211 {source="reaxys"}
xref: wikipedia.en:Pyruvic_acid {source="wikipedia.en"}
xref: ymdb:YMDB00175 {source="ymdb"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H4O3" xsd:string
property_value: chemrof:inchi_key_string "LCTONWCANYUPML-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" xsd:string
property_value: chemrof:mass "88.062" xsd:decimal
property_value: chemrof:monoisotopic_mass "88.01604" xsd:decimal
property_value: chemrof:smiles_string "CC(=O)C(=O)O" xsd:string

[Term]
id: CHEBI:32980
name: phloretic acid
namespace: chebi_ontology
alt_id: CHEBI:19934
alt_id: CHEBI:43113
alt_id: CHEBI:8110
def: "A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [kegg.compound]
synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [nist]
synonym: "4-Hydroxyphenylpropionic acid" RELATED [nist]
synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [nist]
synonym: "desaminotyrosine" RELATED [chebi]
synonym: "Dihydro-p-coumaric acid" RELATED [hmdb]
synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [pdb-ccd]
synonym: "p-Hydroxyhydrocinnamic acid" RELATED [hmdb]
synonym: "p-hydroxyphenylpropionic acid" RELATED [hmdb]
synonym: "Phloretic acid" RELATED [kegg.compound]
synonym: "Phloretinic acid" RELATED [hmdb]
xref: cas:501-97-3 {source="cas"}
xref: drugbank:DB03897 {source="drugbank"}
xref: hmdb:HMDB0002199 {source="hmdb"}
xref: kegg.compound:C01744 {source="kegg.compound"}
xref: knapsack:C00029471 {source="knapsack"}
xref: pdb-ccd:HPP {source="pdb-ccd"}
xref: pubmed:1623136 {source="pubmed"}
xref: pubmed:16656273 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:19176242 {source="pubmed"}
xref: pubmed:21109029 {source="pubmed"}
xref: pubmed:21141880 {source="pubmed"}
xref: pubmed:5354935 {source="pubmed"}
xref: pubmed:6531939 {source="pubmed"}
xref: reaxys:2209841 {source="reaxys"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O3" xsd:string
property_value: chemrof:inchi_key_string "NMHMNPHRMNGLLB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)" xsd:string
property_value: chemrof:mass "166.176" xsd:decimal
property_value: chemrof:monoisotopic_mass "166.06299" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CCc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:33004
name: vanadium(2+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "V(2+)" RELATED [iupac]
synonym: "vanadium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "vanadium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "vanadium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "vanadium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "vanadium(2+), ion" RELATED [chemidplus]
synonym: "vanadium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "vanadium(II) cation" RELATED IUPAC:NAME [iupac]
xref: cas:15121-26-3 {source="cas"}
xref: gmelin:6864 {source="gmelin"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "V" xsd:string
property_value: chemrof:inchi_key_string "BLSRSXLJVJVBIK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/V/q+2" xsd:string
property_value: chemrof:mass "50.944" xsd:decimal
property_value: chemrof:monoisotopic_mass "50.94286" xsd:decimal
property_value: chemrof:smiles_string "[V+2]" xsd:string

[Term]
id: CHEBI:33006
name: chromium(2+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "chromium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "chromium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "chromium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "chromium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "chromium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "chromium(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "chromous ion" RELATED [chemidplus]
synonym: "Cr(2+)" RELATED [iupac]
xref: cas:22541-79-3 {source="cas"}
xref: gmelin:6854 {source="gmelin"}
is_a: CDNO:0000022 ! dietary chromium
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cr" xsd:string
property_value: chemrof:inchi_key_string "UZEDIBTVIIJELN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Cr/q+2" xsd:string
property_value: chemrof:mass "51.996" xsd:decimal
property_value: chemrof:monoisotopic_mass "51.93941" xsd:decimal
property_value: chemrof:smiles_string "[Cr+2]" xsd:string

[Term]
id: CHEBI:3311
name: calcium carbonate
namespace: chebi_ontology
def: "A calcium salt with formula CCaO<small><sub>3</sub></small>." []
subset: 3:STAR
synonym: "CaCO3" RELATED [iupac]
synonym: "Calcium carbonate" RELATED [kegg.compound]
synonym: "calcium carbonate" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium carbonate" RELATED IUPAC:NAME [iupac]
synonym: "calcium carbonate (1:1)" RELATED [chemidplus]
synonym: "calcium trioxidocarbonate" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium trioxidocarbonate" RELATED IUPAC:NAME [iupac]
synonym: "Calciumcarbonat" RELATED [chebi]
synonym: "carbonate de calcium" RELATED [chebi]
synonym: "carbonato de calcio" RELATED [chebi]
synonym: "carbonic acid calcium salt (1:1)" RELATED [chemidplus]
synonym: "E 170" RELATED [chebi]
synonym: "Kalziumkarbonat" RELATED [chebi]
synonym: "kohlensaurer Kalk" RELATED [chebi]
synonym: "Precipitated calcium carbonate" RELATED [kegg.compound]
xref: bpdb:108 {source="bpdb"}
xref: cas:471-34-1 {source="cas"}
xref: drugbank:DB06724 {source="drugbank"}
xref: kegg.compound:C08129 {source="kegg.compound"}
xref: kegg.drug:D00932 {source="kegg.drug"}
xref: ppdb:108 {source="ppdb"}
xref: reaxys:8008338 {source="reaxys"}
xref: wikipedia.en:Calcium_carbonate {source="wikipedia.en"}
is_a: CHEBI:190295 ! inorganic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CO3.Ca" xsd:string
property_value: chemrof:inchi_key_string "VTYYLEPIZMXCLO-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" xsd:string
property_value: chemrof:mass "100.086" xsd:decimal
property_value: chemrof:monoisotopic_mass "99.94733" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])[O-].[Ca+2]" xsd:string

[Term]
id: CHEBI:3312
name: calcium dichloride
namespace: chebi_ontology
subset: 3:STAR
synonym: "[CaCl2]" RELATED [molbase]
synonym: "CaCl2" RELATED [iupac]
synonym: "calcium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium chloride" RELATED IUPAC:NAME [iupac]
synonym: "Calcium chloride anhydrous" RELATED [kegg.compound]
synonym: "calcium chloride anhydrous" RELATED [chemidplus]
synonym: "calcium dichloride" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium dichloride" RELATED IUPAC:NAME [iupac]
xref: agr:IND607339542 {source="agr"}
xref: cas:10043-52-4 {source="cas"}
xref: drugbank:DB01164 {source="drugbank"}
xref: foodb.food:FDB015404 {source="foodb.food"}
xref: hmdb:HMDB0303526 {source="hmdb"}
xref: kegg.compound:C08130 {source="kegg.compound"}
xref: metacyc.compound:CPD0-1589 {source="metacyc.compound"}
xref: molbase:1869 {source="molbase"}
xref: ppdb:109 {source="ppdb"}
xref: pubmed:11057678 {source="pubmed"}
xref: pubmed:13333715 {source="pubmed"}
xref: pubmed:32018153 {source="pubmed"}
xref: pubmed:32441097 {source="pubmed"}
xref: pubmed:34618995 {source="pubmed"}
xref: pubmed:34981086 {source="pubmed"}
xref: pubmed:35159430 {source="pubmed"}
xref: pubmed:35159592 {source="pubmed"}
xref: pubmed:35200459 {source="pubmed"}
xref: pubmed:35260323 {source="pubmed"}
xref: wikipedia.en:Calcium_Chloride {source="wikipedia.en"}
is_a: CHEBI:190295 ! inorganic calcium salt
is_a: CHEBI:36093 ! inorganic chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ca.2Cl" xsd:string
property_value: chemrof:inchi_key_string "UXVMQQNJUSDDNG-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2" xsd:string
property_value: chemrof:mass "110.984" xsd:decimal
property_value: chemrof:monoisotopic_mass "109.9003" xsd:decimal
property_value: chemrof:smiles_string "[Ca+2].[Cl-].[Cl-]" xsd:string

[Term]
id: CHEBI:33192
name: sodium cyanide
namespace: chebi_ontology
def: "A cyanide salt containing equal numbers of sodium cations and cyanide anions." []
subset: 3:STAR
synonym: "cyanide of sodium" RELATED [nist]
synonym: "NaCN" RELATED [iupac]
synonym: "Natriumcyanid" RELATED [chebi]
synonym: "Natriumzyanid" RELATED [chebi]
synonym: "sodium cyanide" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium cyanide" RELATED IUPAC:NAME [iupac]
xref: beilstein:3587243 {source="beilstein"}
xref: cas:143-33-9 {source="cas"}
xref: gmelin:1041163 {source="gmelin"}
xref: kegg.compound:C18673 {source="kegg.compound"}
xref: pubmed:12782041 {source="pubmed"}
xref: pubmed:19831452 {source="pubmed"}
xref: pubmed:22710495 {source="pubmed"}
xref: pubmed:25895263 {source="pubmed"}
xref: wikipedia.en:Sodium_cyanide {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CN.Na" xsd:string
property_value: chemrof:inchi_key_string "MNWBNISUBARLIT-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CN.Na/c1-2;/q-1;+1" xsd:string
property_value: chemrof:mass "49.008" xsd:decimal
property_value: chemrof:monoisotopic_mass "48.99284" xsd:decimal
property_value: chemrof:smiles_string "[C-]#N.[Na+]" xsd:string

[Term]
id: CHEBI:33229
name: vitamin (role)
namespace: chebi_ontology
alt_id: CHEBI:10004
alt_id: CHEBI:27305
def: "A biochemical role played by any micronutrient that is an organic compound. Vitamins are present in foods in small amounts and are essential to normal metabolism and biochemical functions, usually as coenzymes. The term \"vitamines\" (from <em>vita</em> + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines." []
subset: 3:STAR
synonym: "vitamin" RELATED [chebi]
synonym: "vitamina" RELATED [chebi]
synonym: "vitaminas" RELATED [chebi]
synonym: "vitamine" RELATED [chebi]
synonym: "vitamines" RELATED [chebi]
synonym: "vitamins" RELATED [chebi]
synonym: "vitaminum" RELATED [chebi]
xref: wikipedia.en:Vitamin {source="wikipedia.en"}
is_a: CDNO:0500002 ! human dietary role

[Term]
id: CHEBI:33234
name: vitamin E
namespace: chebi_ontology
def: "Any member of a group of fat-soluble chromanols  that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen." []
subset: 3:STAR
synonym: "vitamin E" RELATED [chemidplus]
synonym: "vitamin E vitamer" RELATED [chebi]
synonym: "vitamin E vitamers" RELATED [chebi]
synonym: "vitamin-E" RELATED [chebi]
synonym: "vitamins E" RELATED [chebi]
xref: metacyc.compound:Vitamin-E {source="metacyc.compound"}
xref: pubmed:33684201 {source="pubmed"}
xref: pubmed:33847203 {source="pubmed"}
xref: pubmed:33896432 {source="pubmed"}
xref: pubmed:34277234 {source="pubmed"}
xref: pubmed:34278890 {source="pubmed"}
xref: pubmed:7898412 {source="pubmed"}
xref: pubmed:7901680 {source="pubmed"}
xref: wikipedia.en:Vitamin_E {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)

[Term]
id: CHEBI:33235
name: tocotrienol
namespace: chebi_ontology
def: "A tocol in which the hydrocarbon chain at position 2 contains three double bonds." []
subset: 3:STAR
synonym: "tocotrienol" RELATED [chemidplus]
synonym: "tocotrienols" RELATED [chebi]
xref: cas:6829-55-6 {source="cas"}
xref: pubmed:15671205 {source="pubmed"}
xref: pubmed:18997413 {source="pubmed"}
xref: reaxys:19981754 {source="reaxys"}
xref: wikipedia.en:Tocotrienol {source="wikipedia.en"}
is_a: CHEBI:33234 ! vitamin E

[Term]
id: CHEBI:33237
name: vitamin D4
namespace: chebi_ontology
def: "It is present in mushrooms." []
subset: 3:STAR
synonym: "(24S)-methylcalciol" RELATED [jcbn]
synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [chebi]
synonym: "(3S)-9,10-seco-5Z,7E,10(19)-ergostatrien-3-ol" RELATED [lipidmaps]
synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "(5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol" RELATED [kegg.compound]
synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [jcbn]
synonym: "22,23-dihydroercalciol" RELATED [jcbn]
synonym: "22,23-dihydroergocalciferol" RELATED [jcbn]
synonym: "22-Dihydroergocalciferol" RELATED [kegg.compound]
synonym: "24S-methylcalciol" RELATED [chemidplus]
synonym: "Vitamin D4" RELATED [chemidplus]
synonym: "vitamin D4" RELATED [chemidplus]
xref: agr:IND601134157 {source="agr"}
xref: agr:IND605677191 {source="agr"}
xref: beilstein:3221782 {source="beilstein"}
xref: cas:511-28-4 {source="cas"}
xref: chemspider:4574179 {source="chemspider"}
xref: kegg.compound:C18192 {source="kegg.compound"}
xref: lipidmaps:LMST03030001 {source="lipidmaps"}
xref: pubmed:22870201 {source="pubmed"}
xref: pubmed:24295670 {source="pubmed"}
xref: pubmed:24494050 {source="pubmed"}
xref: pubmed:27323764 {source="pubmed"}
xref: pubmed:34181690 {source="pubmed"}
xref: wikipedia.en:22-Dihydroergocalciferol {source="wikipedia.en"}
is_a: CHEBI:27300 ! vitamin D
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H46O" xsd:string
property_value: chemrof:inchi_key_string "DIPPFEXMRDPFBK-JPWDPSJFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "398.675" xsd:decimal
property_value: chemrof:monoisotopic_mass "398.35487" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)CCC/C2=CC=C1C[C@@H](O)CCC1=C" xsd:string

[Term]
id: CHEBI:33261
name: organosulfur compound
namespace: chebi_ontology
alt_id: CHEBI:23010
alt_id: CHEBI:25714
def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." []
subset: 3:STAR
synonym: "organosulfur compound" RELATED [chebi]
synonym: "organosulfur compounds" RELATED [chebi]
xref: wikipedia.en:Organosulfur_compounds {source="wikipedia.en"}
is_a: CDNO:0000021 ! dietary sulfur

[Term]
id: CHEBI:33270
name: alpha-tocotrienol
namespace: chebi_ontology
alt_id: CHEBI:35062
def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from <em>Elaeis guineensis</em>." []
subset: 3:STAR
synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "Alpha-tocotrienol" RELATED [uniprot_ft]
synonym: "alpha-tocotrienol" RELATED [lipidmaps]
synonym: "alpha-tocotrienol" RELATED [kegg.compound]
synonym: "alpha-tocotrienol" RELATED [chemidplus]
synonym: "zeta1-tocopherol" RELATED [lipidmaps]
synonym: "zeta1-tocopherol" RELATED [chemidplus]
synonym: "α-tocotrienol" RELATED []
xref: beilstein:45723 {source="beilstein"}
xref: cas:1721-51-3 {source="cas"}
xref: chemspider:4445512 {source="chemspider"}
xref: foodb.food:FDB002434 {source="foodb.food"}
xref: hmdb:HMDB0006327 {source="hmdb"}
xref: kegg.compound:C14153 {source="kegg.compound"}
xref: knapsack:C00035044 {source="knapsack"}
xref: lipidmaps:LMPR02020054 {source="lipidmaps"}
xref: metacyc.compound:CPD-15836 {source="metacyc.compound"}
xref: patent:EP2362875 {source="patent"}
xref: patent:US2010105930 {source="patent"}
xref: patent:WO2010051277 {source="patent"}
xref: pmc:PMC7259054 {source="pmc"}
xref: pubmed:11160563 {source="pubmed"}
xref: pubmed:12030315 {source="pubmed"}
xref: pubmed:12521598 {source="pubmed"}
xref: pubmed:12524170 {source="pubmed"}
xref: pubmed:12566479 {source="pubmed"}
xref: pubmed:12739983 {source="pubmed"}
xref: pubmed:12788481 {source="pubmed"}
xref: pubmed:15527824 {source="pubmed"}
xref: pubmed:16166580 {source="pubmed"}
xref: pubmed:16257640 {source="pubmed"}
xref: pubmed:16616508 {source="pubmed"}
xref: pubmed:16771695 {source="pubmed"}
xref: pubmed:16923160 {source="pubmed"}
xref: pubmed:17331802 {source="pubmed"}
xref: pubmed:20028458 {source="pubmed"}
xref: pubmed:20823491 {source="pubmed"}
xref: pubmed:22013739 {source="pubmed"}
xref: pubmed:22252050 {source="pubmed"}
xref: pubmed:24013375 {source="pubmed"}
xref: pubmed:30110365 {source="pubmed"}
xref: pubmed:31905614 {source="pubmed"}
xref: pubmed:7808307 {source="pubmed"}
xref: reaxys:5484296 {source="reaxys"}
xref: wikipedia.en:Alpha-Tocotrienol {source="wikipedia.en"}
is_a: CHEBI:33235 ! tocotrienol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H44O2" xsd:string
property_value: chemrof:inchi_key_string "RZFHLOLGZPDCHJ-XZXLULOTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" xsd:string
property_value: chemrof:mass "424.669" xsd:decimal
property_value: chemrof:monoisotopic_mass "424.33413" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" xsd:string

[Term]
id: CHEBI:33275
name: beta-tocotrienol
namespace: chebi_ontology
alt_id: CHEBI:35070
def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat." []
subset: 3:STAR
synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [chemidplus]
synonym: "Beta-tocotrienol" RELATED [uniprot_ft]
synonym: "beta-tocotrienol" RELATED [chemidplus]
synonym: "beta-tocotrienol" RELATED [kegg.compound]
synonym: "epsilon-tocopherol" RELATED [chemidplus]
synonym: "β-tocotrienol" RELATED []
xref: agr:IND44045372 {source="agr"}
xref: agr:IND607266641 {source="agr"}
xref: cas:490-23-3 {source="cas"}
xref: chemspider:4445513 {source="chemspider"}
xref: foodb.food:FDB002433 {source="foodb.food"}
xref: hmdb:HMDB0030554 {source="hmdb"}
xref: kegg.compound:C14154 {source="kegg.compound"}
xref: knapsack:C00035060 {source="knapsack"}
xref: lipidmaps:LMPR02020055 {source="lipidmaps"}
xref: metacyc.compound:CPD-15837 {source="metacyc.compound"}
xref: patent:CN101842488 {source="patent"}
xref: patent:EP1948808 {source="patent"}
xref: patent:EP2198029 {source="patent"}
xref: patent:MX2010003631 {source="patent"}
xref: patent:US2007021497 {source="patent"}
xref: patent:US2011113503 {source="patent"}
xref: pubmed:11902929 {source="pubmed"}
xref: pubmed:14747214 {source="pubmed"}
xref: pubmed:18921970 {source="pubmed"}
xref: pubmed:20413888 {source="pubmed"}
xref: pubmed:32283796 {source="pubmed"}
xref: reaxys:43513 {source="reaxys"}
xref: wikipedia.en:Beta-Tocotrienol {source="wikipedia.en"}
is_a: CHEBI:33235 ! tocotrienol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H42O2" xsd:string
property_value: chemrof:inchi_key_string "FGYKUFVNYVMTAM-WAZJVIJMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" xsd:string
property_value: chemrof:mass "410.642" xsd:decimal
property_value: chemrof:monoisotopic_mass "410.31848" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" xsd:string

[Term]
id: CHEBI:33276
name: delta-tocotrienol
namespace: chebi_ontology
alt_id: CHEBI:35081
def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2." []
subset: 3:STAR
synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "delta-tocotrienol" EXACT []
synonym: "delta-tocotrienol" RELATED [kegg.compound]
synonym: "delta-tocotrienol" RELATED [uniprot_ft]
synonym: "delta-tocotrienol" RELATED [chemidplus]
synonym: "δ-tocotrienol" RELATED []
xref: cas:25612-59-3 {source="cas"}
xref: chemspider:4445515 {source="chemspider"}
xref: foodb.food:FDB001299 {source="foodb.food"}
xref: hmdb:HMDB0030008 {source="hmdb"}
xref: kegg.compound:C14156 {source="kegg.compound"}
xref: knapsack:C00035077 {source="knapsack"}
xref: lipidmaps:LMPR02020056 {source="lipidmaps"}
xref: metacyc.compound:CPD-15839 {source="metacyc.compound"}
xref: patent:WO2009126866 {source="patent"}
xref: pmc:PMC8181054 {source="pmc"}
xref: pubmed:21598300 {source="pubmed"}
xref: pubmed:22816285 {source="pubmed"}
xref: pubmed:24294967 {source="pubmed"}
xref: pubmed:24486300 {source="pubmed"}
xref: pubmed:25225850 {source="pubmed"}
xref: pubmed:25480449 {source="pubmed"}
xref: pubmed:25534439 {source="pubmed"}
xref: pubmed:25815474 {source="pubmed"}
xref: pubmed:28825992 {source="pubmed"}
xref: pubmed:29491063 {source="pubmed"}
xref: pubmed:29749323 {source="pubmed"}
xref: pubmed:30100736 {source="pubmed"}
xref: pubmed:30639384 {source="pubmed"}
xref: pubmed:30871192 {source="pubmed"}
xref: pubmed:30940630 {source="pubmed"}
xref: pubmed:31141912 {source="pubmed"}
xref: pubmed:32580548 {source="pubmed"}
xref: pubmed:32629979 {source="pubmed"}
xref: pubmed:32932619 {source="pubmed"}
xref: pubmed:32951743 {source="pubmed"}
xref: pubmed:33143330 {source="pubmed"}
xref: pubmed:33347911 {source="pubmed"}
xref: pubmed:33899292 {source="pubmed"}
xref: reaxys:5449575 {source="reaxys"}
is_a: CHEBI:33235 ! tocotrienol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H40O2" xsd:string
property_value: chemrof:inchi_key_string "ODADKLYLWWCHNB-LDYBVBFYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" xsd:string
property_value: chemrof:mass "396.615" xsd:decimal
property_value: chemrof:monoisotopic_mass "396.30283" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1" xsd:string

[Term]
id: CHEBI:33277
name: gamma-tocotrienol
namespace: chebi_ontology
alt_id: CHEBI:35082
def: "A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. A vitamin E family member that has potent anti-cancer properties against a wide-range of cancers." []
subset: 3:STAR
synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "Gamma-tocotrienol" RELATED [uniprot_ft]
synonym: "gamma-tocotrienol" RELATED [kegg.compound]
synonym: "γ-tocotrienol" RELATED []
xref: beilstein:43525 {source="beilstein"}
xref: cas:14101-61-2 {source="cas"}
xref: chemspider:4445514 {source="chemspider"}
xref: foodb.food:FDB001298 {source="foodb.food"}
xref: hmdb:HMDB0012958 {source="hmdb"}
xref: kegg.compound:C14155 {source="kegg.compound"}
xref: knapsack:C00035101 {source="knapsack"}
xref: lipidmaps:LMPR02020057 {source="lipidmaps"}
xref: metacyc.compound:CPD-15838 {source="metacyc.compound"}
xref: pmc:PMC8308567 {source="pmc"}
xref: pubmed:19195866 {source="pubmed"}
xref: pubmed:19557601 {source="pubmed"}
xref: pubmed:21429729 {source="pubmed"}
xref: pubmed:23341695 {source="pubmed"}
xref: pubmed:24959559 {source="pubmed"}
xref: pubmed:25423021 {source="pubmed"}
xref: pubmed:26930378 {source="pubmed"}
xref: pubmed:27128741 {source="pubmed"}
xref: pubmed:27356050 {source="pubmed"}
xref: pubmed:27864002 {source="pubmed"}
xref: pubmed:27869747 {source="pubmed"}
xref: pubmed:29283379 {source="pubmed"}
xref: pubmed:29642403 {source="pubmed"}
xref: pubmed:29787425 {source="pubmed"}
xref: pubmed:29957361 {source="pubmed"}
xref: pubmed:30070965 {source="pubmed"}
xref: pubmed:30183139 {source="pubmed"}
xref: pubmed:30497457 {source="pubmed"}
xref: pubmed:30845647 {source="pubmed"}
xref: pubmed:30866453 {source="pubmed"}
xref: pubmed:30901461 {source="pubmed"}
xref: pubmed:31414341 {source="pubmed"}
xref: pubmed:31877708 {source="pubmed"}
xref: pubmed:32283796 {source="pubmed"}
xref: pubmed:33343356 {source="pubmed"}
xref: pubmed:33847203 {source="pubmed"}
xref: reaxys:5483919 {source="reaxys"}
xref: wikipedia.en:Gamma-Tocotrienol {source="wikipedia.en"}
is_a: CHEBI:33235 ! tocotrienol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H42O2" xsd:string
property_value: chemrof:inchi_key_string "OTXNTMVVOOBZCV-WAZJVIJMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" xsd:string
property_value: chemrof:mass "410.642" xsd:decimal
property_value: chemrof:monoisotopic_mass "410.31848" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" xsd:string

[Term]
id: CHEBI:33279
name: vitamin D5
namespace: chebi_ontology
def: "A vitamin D in which the side-chain at position 17 consists of a (5<i>R</i>)-5-ethyl-6-methylheptan-2-yl group." []
subset: 3:STAR
synonym: "(1S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4-Ethyl-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol" RELATED [chebi]
synonym: "(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol" RELATED [chemidplus]
synonym: "(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "(5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [kegg.compound]
synonym: "(5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3beta-ol" RELATED [chebi]
synonym: "24R-methylcalciol" RELATED [chemidplus]
synonym: "sitocalciferol" RELATED [chebi]
xref: beilstein:5616721 {source="beilstein"}
xref: cas:71761-06-3 {source="cas"}
xref: chemspider:8085275 {source="chemspider"}
xref: foodb.food:FDB020368 {source="foodb.food"}
xref: hmdb:HMDB0040586 {source="hmdb"}
xref: kegg.compound:C18193 {source="kegg.compound"}
xref: pubmed:16259866 {source="pubmed"}
xref: pubmed:232394 {source="pubmed"}
xref: reaxys:10217937 {source="reaxys"}
xref: wikipedia.en:Vitamin_D5 {source="wikipedia.en"}
is_a: CHEBI:27300 ! vitamin D
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H48O" xsd:string
property_value: chemrof:inchi_key_string "RMDJVOZETBHEAR-LQYWTLTGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "412.702" xsd:decimal
property_value: chemrof:monoisotopic_mass "412.37052" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]1(C)CCC/C2=CC=C1C[C@@H](O)CCC1=C" xsd:string

[Term]
id: CHEBI:33468
name: phosphide(3-)
namespace: chebi_ontology
subset: 3:STAR
synonym: "P(-)" RELATED [iupac]
synonym: "phosphanetriide" EXACT IUPAC:NAME [IUPAC]
synonym: "phosphanetriide" RELATED IUPAC:NAME [iupac]
synonym: "phosphide" RELATED [chemidplus]
synonym: "phosphide(3-)" EXACT IUPAC:NAME [IUPAC]
synonym: "phosphide(3-)" RELATED IUPAC:NAME [iupac]
xref: cas:22569-71-7 {source="cas"}
xref: gmelin:16414 {source="gmelin"}
is_a: CDNO:0000018 ! dietary phosphorus
property_value: chemrof:charge "-3" xsd:integer
property_value: chemrof:generalized_empirical_formula "P" xsd:string
property_value: chemrof:inchi_key_string "FZTWZIMSKAGPSB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/P/q-3" xsd:string
property_value: chemrof:mass "30.974" xsd:decimal
property_value: chemrof:monoisotopic_mass "30.97541" xsd:decimal
property_value: chemrof:smiles_string "[P-3]" xsd:string

[Term]
id: CHEBI:33563
name: glycolipid
namespace: chebi_ontology
alt_id: CHEBI:24393
alt_id: CHEBI:5476
def: "Any member of class of 1,2-di-<em>O</em>-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." []
subset: 3:STAR
synonym: "a glycolipid" RELATED [uniprot_ft]
synonym: "Glycolipid" RELATED [kegg.compound]
synonym: "glycolipids" EXACT IUPAC:NAME [IUPAC]
synonym: "glycolipids" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C05005 {source="kegg.compound"}
xref: wikipedia.en:Glycolipids {source="wikipedia.en"}
is_a: CHEBI:18059 ! lipid

[Term]
id: CHEBI:33570
name: benzenediols
namespace: chebi_ontology
alt_id: CHEBI:22705
alt_id: CHEBI:22711
subset: 3:STAR
is_a: CHEBI:33853 ! phenols

[Term]
id: CHEBI:3362
name: canthaxanthin
namespace: chebi_ontology
def: "A carotenone that consists of β,β-carotene bearing two oxo substituents at positions 4 and 4'." []
subset: 3:STAR
synonym: "4,4'-dioxo-beta-carotene" RELATED [chemidplus]
synonym: "all-trans-beta-carotene-4,4'-dione" RELATED [chemidplus]
synonym: "beta,beta-carotene-4,4'-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "beta,beta-carotene-4,4'-dione" RELATED IUPAC:NAME [iupac]
synonym: "Canthaxanthin" RELATED [kegg.compound]
synonym: "canthaxanthin" RELATED [uniprot_ft]
synonym: "Carophyll Red" RELATED [chemidplus]
synonym: "E 161g" RELATED [chebi]
synonym: "Food Orange 8" RELATED [chemidplus]
synonym: "Orobronze" RELATED [chemidplus]
xref: cas:514-78-3 {source="cas"}
xref: hmdb:HMDB0003154 {source="hmdb"}
xref: kegg.compound:C08583 {source="kegg.compound"}
xref: knapsack:C00000922 {source="knapsack"}
xref: lipidmaps:LMPR01070264 {source="lipidmaps"}
xref: pubmed:22334741 {source="pubmed"}
xref: pubmed:22353211 {source="pubmed"}
xref: pubmed:22366116 {source="pubmed"}
xref: pubmed:22418926 {source="pubmed"}
xref: pubmed:22428120 {source="pubmed"}
xref: pubmed:22451081 {source="pubmed"}
xref: pubmed:22455145 {source="pubmed"}
xref: pubmed:24097248 {source="pubmed"}
xref: reaxys:1898520 {source="reaxys"}
xref: wikipedia.en:Canthaxanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H52O2" xsd:string
property_value: chemrof:inchi_key_string "FDSDTBUPSURDBL-DKLMTRRASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" xsd:string
property_value: chemrof:mass "564.854" xsd:decimal
property_value: chemrof:monoisotopic_mass "564.39673" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O" xsd:string

[Term]
id: CHEBI:33709
name: amino acid
namespace: chebi_ontology
alt_id: CHEBI:13815
alt_id: CHEBI:22477
def: "A carboxylic acid containing one or more amino groups." []
subset: 3:STAR
synonym: "amino acids" RELATED [chebi]
synonym: "Aminocarbonsaeure" RELATED [chebi]
synonym: "Aminokarbonsaeure" RELATED [chebi]
synonym: "Aminosaeure" RELATED [chebi]
xref: wikipedia.en:Amino_acid {source="wikipedia.en"}
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:3374
name: capsaicin
namespace: chebi_ontology
subset: 3:STAR
synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC:NAME [IUPAC]
synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" RELATED IUPAC:NAME [iupac]
synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [chemidplus]
synonym: "Capsaicin" RELATED [kegg.compound]
synonym: "capsaicin" RELATED [uniprot_ft]
synonym: "Isodecenoic acid vanillylamide" RELATED [chemidplus]
synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [chemidplus]
synonym: "Zostrix" RELATED [kegg.drug]
xref: beilstein:2816484 {source="beilstein"}
xref: bpdb:1630 {source="bpdb"}
xref: cas:404-86-4 {source="cas"}
xref: drugcentral:3064 {source="drugcentral"}
xref: kegg.compound:C06866 {source="kegg.compound"}
xref: kegg.drug:D00250 {source="kegg.drug"}
xref: wikipedia.en:Capsaicin {source="wikipedia.en"}
is_a: CHEBI:18059 ! lipid
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H27NO3" xsd:string
property_value: chemrof:inchi_key_string "YKPUWZUDDOIDPM-SOFGYWHQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+" xsd:string
property_value: chemrof:mass "305.418" xsd:decimal
property_value: chemrof:monoisotopic_mass "305.19909" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O" xsd:string

[Term]
id: CHEBI:3375
name: capsanthin
namespace: chebi_ontology
subset: 3:STAR
synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" RELATED IUPAC:NAME [iupac]
synonym: "all-trans-capsanthin" RELATED [uniprot_ft]
synonym: "Capsanthin" RELATED [kegg.compound]
xref: cas:465-42-9 {source="cas"}
xref: hmdb:HMDB0036590 {source="hmdb"}
xref: kegg.compound:C08584 {source="kegg.compound"}
xref: knapsack:C00003763 {source="knapsack"}
xref: lipidmaps:LMPR01070265 {source="lipidmaps"}
xref: metacyc.compound:CAPSANTHIN {source="metacyc.compound"}
xref: pubmed:19646292 {source="pubmed"}
xref: pubmed:22287739 {source="pubmed"}
xref: pubmed:23767359 {source="pubmed"}
xref: reaxys:2493991 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O3" xsd:string
property_value: chemrof:inchi_key_string "VYIRVAXUEZSDNC-RDJLEWNRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" xsd:string
property_value: chemrof:mass "584.885" xsd:decimal
property_value: chemrof:monoisotopic_mass "584.42295" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1" xsd:string

[Term]
id: CHEBI:3378
name: capsorubin
namespace: chebi_ontology
subset: 3:STAR
synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED IUPAC:NAME [iupac]
synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [iubmb]
synonym: "all-trans-capsorubin" RELATED [uniprot_ft]
synonym: "Capsorubin" RELATED [kegg.compound]
xref: beilstein:2494276 {source="beilstein"}
xref: cas:470-38-2 {source="cas"}
xref: kegg.compound:C08585 {source="kegg.compound"}
xref: knapsack:C00003764 {source="knapsack"}
xref: lipidmaps:LMPR01070048 {source="lipidmaps"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O4" xsd:string
property_value: chemrof:inchi_key_string "GVOIABOMXKDDGU-YUURSNASSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" xsd:string
property_value: chemrof:mass "600.884" xsd:decimal
property_value: chemrof:monoisotopic_mass "600.41786" xsd:decimal
property_value: chemrof:smiles_string "CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C" xsd:string

[Term]
id: CHEBI:33830
name: galacturonic acid
namespace: chebi_ontology
alt_id: CHEBI:24176
alt_id: CHEBI:42929
alt_id: CHEBI:5261
subset: 3:STAR
synonym: "Galacturonic acid" RELATED [kegg.compound]
xref: cas:14982-50-4 {source="cas"}
xref: drugbank:DB03511 {source="drugbank"}
xref: kegg.compound:C08348 {source="kegg.compound"}
xref: pubmed:24315943 {source="pubmed"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H10O7" xsd:string
property_value: chemrof:mass "194.139" xsd:decimal
property_value: chemrof:monoisotopic_mass "194.04265" xsd:decimal

[Term]
id: CHEBI:33853
name: phenols
namespace: chebi_ontology
alt_id: CHEBI:13664
alt_id: CHEBI:13825
alt_id: CHEBI:25969
alt_id: CHEBI:2857
alt_id: CHEBI:29322
def: "Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring." []
subset: 3:STAR
synonym: "a phenol" RELATED [uniprot_ft]
synonym: "arenols" RELATED [iupac]
synonym: "Aryl alcohol" RELATED [kegg.compound]
synonym: "phenols" EXACT IUPAC:NAME [IUPAC]
synonym: "phenols" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C15584 {source="kegg.compound"}
xref: metacyc.compound:Phenols {source="metacyc.compound"}
xref: wikipedia.en:Phenols {source="wikipedia.en"}
is_a: CDNO:0000013 ! plant secondary metabolite
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6HOR5" xsd:string
property_value: chemrof:mass "89.072" xsd:decimal
property_value: chemrof:monoisotopic_mass "89.00274" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(O)c(*)c1*" xsd:string

[Term]
id: CHEBI:33942
name: ribose
namespace: chebi_ontology
alt_id: CHEBI:26564
def: "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, <small>D</small>- and <small>L</small>-ribose, of which only the former is found in nature." []
subset: 3:STAR
synonym: "Rib" RELATED [jcbn]
synonym: "ribo-pentose" EXACT IUPAC:NAME [IUPAC]
synonym: "ribo-pentose" RELATED IUPAC:NAME [iupac]
synonym: "ribose" EXACT IUPAC:NAME [IUPAC]
synonym: "ribose" RELATED IUPAC:NAME [iupac]
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal

[Term]
id: CHEBI:33951
name: psicose
namespace: chebi_ontology
def: "A ketohexose that is the C-3 epimer of fructose." []
subset: 3:STAR
synonym: "allulose" RELATED [chebi]
xref: pubmed:22224918 {source="pubmed"}
xref: pubmed:22569636 {source="pubmed"}
xref: wikipedia.en:Psicose {source="wikipedia.en"}
is_a: CHEBI:24973 ! ketohexose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal

[Term]
id: CHEBI:33984
name: fucose
namespace: chebi_ontology
alt_id: CHEBI:24118
alt_id: CHEBI:5182
def: "Any deoxygalactose that is deoxygenated at the 6-position." []
subset: 3:STAR
synonym: "6-Deoxygalactose" EXACT [KEGG_COMPOUND]
synonym: "6-Deoxygalactose" RELATED [kegg.compound]
synonym: "6-deoxygalactose" EXACT IUPAC:NAME [IUPAC]
synonym: "6-deoxygalactose" RELATED IUPAC:NAME [iupac]
synonym: "Fuc" RELATED [jcbn]
synonym: "Fucose" EXACT [KEGG_COMPOUND]
synonym: "Fucose" RELATED [kegg.compound]
synonym: "fucose" EXACT IUPAC:NAME [IUPAC]
synonym: "fucose" RELATED IUPAC:NAME [iupac]
xref: cas:7724-73-4 {source="cas"}
xref: kegg.compound:C00382 {source="kegg.compound"}
xref: pubmed:12651883 {source="pubmed"}
is_a: CHEBI:35381 ! monosaccharide

[Term]
id: CHEBI:3429
name: Carnosol
namespace: chebi_ontology
subset: 2:STAR
synonym: "Carnosol" RELATED [kegg.compound]
xref: cas:5957-80-2 {source="cas"}
xref: hmdb:HMDB0002121 {source="hmdb"}
xref: kegg.compound:C09069 {source="kegg.compound"}
xref: knapsack:C00003410 {source="knapsack"}
xref: lincs.smallmolecule:LSM-37166 {source="lincs.smallmolecule"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H26O4" xsd:string
property_value: chemrof:inchi_key_string "XUSYGBPHQBWGAD-PJSUUKDQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1" xsd:string
property_value: chemrof:mass "330.424" xsd:decimal
property_value: chemrof:monoisotopic_mass "330.18311" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12C[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)c1c3cc(C(C)C)c(O)c1O" xsd:string

[Term]
id: CHEBI:3435
name: carrageenan
namespace: chebi_ontology
def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae <em>Chondrus crispus</em>, \"carrageen moss\" (Irish moss)." []
subset: 3:STAR
synonym: "Carrageenan" RELATED [kegg.compound]
synonym: "carrageenan" RELATED [jcbn]
synonym: "carrageenans" RELATED [chebi]
synonym: "carrageenin" RELATED [chemidplus]
synonym: "carragheanin" RELATED [chemidplus]
synonym: "carragheenan" RELATED [chemidplus]
synonym: "carraghenan" RELATED [chebi]
synonym: "carraghenans" RELATED [chebi]
xref: cas:9000-07-1 {source="cas"}
xref: kegg.compound:C08818 {source="kegg.compound"}
xref: kegg.drug:D03411 {source="kegg.drug"}
is_a: CDNO:0000031 ! gum

[Term]
id: CHEBI:3461
name: Casuarictin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Casuarictin" RELATED [kegg.compound]
xref: cas:79786-00-8 {source="cas"}
xref: kegg.compound:C10212 {source="kegg.compound"}
xref: knapsack:C00002909 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C41H28O26" xsd:string
property_value: chemrof:inchi_key_string "SWRFKGRMQVLMKA-JIZJWZDPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1" xsd:string
property_value: chemrof:mass "936.649" xsd:decimal
property_value: chemrof:monoisotopic_mass "936.08688" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:3462
name: Casuarinin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Casuarinin" RELATED [kegg.compound]
xref: cas:79786-01-9 {source="cas"}
xref: kegg.compound:C10213 {source="kegg.compound"}
xref: knapsack:C00002910 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C41H28O26" xsd:string
property_value: chemrof:inchi_key_string "MMQXBTULXAEKQE-VSLJGAQWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1" xsd:string
property_value: chemrof:mass "936.649" xsd:decimal
property_value: chemrof:monoisotopic_mass "936.08688" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@H]3O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:34741
name: equol
namespace: chebi_ontology
subset: 2:STAR
synonym: "(-)-(S)-Equol" RELATED [hmdb]
synonym: "(-)-Equol" RELATED [hmdb]
synonym: "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol" RELATED IUPAC:NAME [iupac]
synonym: "(S)-(-)-4',7-Isoflavandiol" RELATED [hmdb]
synonym: "(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol" RELATED [hmdb]
synonym: "(S)-Equol" RELATED [hmdb]
synonym: "4',7-Dihydroxyisoflavan" RELATED [hmdb]
synonym: "4',7-Isoflavandiol" RELATED [hmdb]
synonym: "Equol" RELATED [kegg.compound]
xref: cas:531-95-3 {source="cas"}
xref: hmdb:HMDB0002209 {source="hmdb"}
xref: kegg.compound:C14131 {source="kegg.compound"}
xref: knapsack:C00009707 {source="knapsack"}
xref: lipidmaps:LMPK12080003 {source="lipidmaps"}
xref: pubmed:11410004 {source="pubmed"}
xref: pubmed:17449595 {source="pubmed"}
xref: pubmed:17579894 {source="pubmed"}
xref: pubmed:17579895 {source="pubmed"}
xref: wikipedia.en:Equol {source="wikipedia.en"}
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O3" xsd:string
property_value: chemrof:inchi_key_string "ADFCQWZHKCXPAJ-GFCCVEGCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1" xsd:string
property_value: chemrof:mass "242.274" xsd:decimal
property_value: chemrof:monoisotopic_mass "242.09429" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1" xsd:string

[Term]
id: CHEBI:34778
name: glycitein
namespace: chebi_ontology
alt_id: CHEBI:69442
def: "A  methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus <em>Cordyceps sinensis</em>." []
subset: 3:STAR
synonym: "7,4'-Dihydroxy-6-methoxyisoflavone" RELATED [kegg.compound]
synonym: "7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one" RELATED IUPAC:NAME [iupac]
xref: cas:40957-83-3 {source="cas"}
xref: hmdb:HMDB0005781 {source="hmdb"}
xref: kegg.compound:C14536 {source="kegg.compound"}
xref: knapsack:C00009392 {source="knapsack"}
xref: lipidmaps:LMPK12050104 {source="lipidmaps"}
xref: metacyc.compound:CPD-7027 {source="metacyc.compound"}
xref: pubmed:21848266 {source="pubmed"}
xref: pubmed:24499298 {source="pubmed"}
xref: pubmed:24950423 {source="pubmed"}
xref: reaxys:1351032 {source="reaxys"}
xref: wikipedia.en:Glycitein {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "DXYUAIFZCFRPTH-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O" xsd:string

[Term]
id: CHEBI:35104
name: strontium(2+)
namespace: chebi_ontology
alt_id: CHEBI:33514
alt_id: CHEBI:34982
alt_id: CHEBI:49891
subset: 3:STAR
synonym: "Sr(2+)" RELATED [uniprot_ft]
synonym: "Sr(2+)" RELATED [iupac]
synonym: "Sr2+" RELATED [kegg.compound]
synonym: "Strontium" EXACT [KEGG_COMPOUND]
synonym: "Strontium" RELATED [kegg.compound]
synonym: "STRONTIUM ION" RELATED [pdb-ccd]
synonym: "strontium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "strontium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "strontium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "strontium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "strontium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "strontium(II) cation" RELATED IUPAC:NAME [iupac]
xref: cas:22537-39-9 {source="cas"}
xref: gmelin:6868 {source="gmelin"}
xref: kegg.compound:C13884 {source="kegg.compound"}
xref: pdb-ccd:SR {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Sr" xsd:string
property_value: chemrof:inchi_key_string "PWYYWQHXAPXYMF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Sr/q+2" xsd:string
property_value: chemrof:mass "87.62" xsd:decimal
property_value: chemrof:monoisotopic_mass "87.90452" xsd:decimal
property_value: chemrof:smiles_string "[Sr+2]" xsd:string

[Term]
id: CHEBI:35143
name: hemoglobin
namespace: chebi_ontology
comment: Further classification will be integrated for this class
subset: 3:STAR
synonym: "haemoglobin" RELATED [chebi]
synonym: "hemoglobin" RELATED [chebi]
is_a: CHEBI:36080 ! protein

[Term]
id: CHEBI:35149
name: magnesium hydroxide
namespace: chebi_ontology
subset: 3:STAR
synonym: "magnesium hydroxides" RELATED [chebi]
is_a: CHEBI:190297 ! inorganic magnesium salt

[Term]
id: CHEBI:35150
name: calcium hydroxide
namespace: chebi_ontology
subset: 3:STAR
synonym: "calcium hydroxides" RELATED [chebi]
is_a: CHEBI:190295 ! inorganic calcium salt

[Term]
id: CHEBI:35186
name: terpene
namespace: chebi_ontology
def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH<small><sub>2</sub></small>=C(CH<small><sub>3</sub></small>)CH=CH<small><sub>2</sub></small>]." []
subset: 3:STAR
synonym: "Terpen" RELATED [chebi]
synonym: "terpene" RELATED [iupac]
synonym: "terpenes" EXACT IUPAC:NAME [IUPAC]
synonym: "terpenes" RELATED [iupac]
synonym: "terpenes" RELATED IUPAC:NAME [iupac]
synonym: "terpeno" RELATED [iupac]
synonym: "terpenos" RELATED [iupac]
is_a: CHEBI:24913 ! isoprenoid

[Term]
id: CHEBI:35193
name: tetraterpene
namespace: chebi_ontology
def: "A C<small><sub>40</sub></small> terpene." []
subset: 3:STAR
synonym: "tetraterpenes" EXACT IUPAC:NAME [IUPAC]
synonym: "tetraterpenes" RELATED IUPAC:NAME [iupac]
synonym: "tetraterpenes" RELATED [iupac]
synonym: "tetraterpeno" RELATED [iupac]
synonym: "tetraterpenos" RELATED [iupac]
is_a: CHEBI:35186 ! terpene

[Term]
id: CHEBI:35218
name: anthocyanin cation
namespace: chebi_ontology
def: "Any flavonoid that is a glycoside derivative of an anthocyanidin cation." []
subset: 3:STAR
synonym: "anthocyanin cations" RELATED [chebi]
synonym: "anthocyanins" EXACT IUPAC:NAME [IUPAC]
synonym: "anthocyanins" RELATED IUPAC:NAME [iupac]
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:3523
name: cellodextrin
namespace: chebi_ontology
alt_id: CHEBI:23062
def: "A dextrin of varying length (two or more glucose monomers) resulting from cellulolysis, the breakdown of cellulose." []
subset: 3:STAR
synonym: "Cellodextrin" RELATED [kegg.compound]
synonym: "cellodextrins" RELATED [chebi]
xref: kegg.compound:C01898 {source="kegg.compound"}
is_a: CHEBI:23652 ! dextrins
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C6H10O5)n-2.C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "FYGDTMLNYKFZSV-ZWSAEMDYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1" xsd:string
property_value: chemrof:mass "504.438" xsd:decimal
property_value: chemrof:monoisotopic_mass "504.16903" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1b_1-5]/1-2-2/a4-b1_b4-c1" xsd:string

[Term]
id: CHEBI:35288
name: all-trans-violaxanthin
namespace: chebi_ontology
alt_id: CHEBI:22351
alt_id: CHEBI:46568
alt_id: CHEBI:9993
def: "The <i>all</i>-<i>trans</i>-stereoisomer of violaxanthin." []
subset: 3:STAR
synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol" RELATED IUPAC:NAME [iupac]
synonym: "(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol" RELATED [chemidplus]
synonym: "(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [pdb-ccd]
synonym: "all-trans-Violaxanthin" RELATED [kegg.compound]
synonym: "all-trans-violaxanthin" RELATED [uniprot_ft]
synonym: "E 161e" RELATED [chebi]
synonym: "Violaxanthin" RELATED [kegg.compound]
xref: cas:126-29-4 {source="cas"}
xref: hmdb:HMDB0003101 {source="hmdb"}
xref: kegg.compound:C08614 {source="kegg.compound"}
xref: knapsack:C00003787 {source="knapsack"}
xref: lipidmaps:LMPR01070282 {source="lipidmaps"}
xref: metacyc.compound:CPD1F-133 {source="metacyc.compound"}
xref: pdb-ccd:XAT {source="pdb-ccd"}
xref: pubmed:23820691 {source="pubmed"}
xref: pubmed:24032717 {source="pubmed"}
xref: pubmed:24506237 {source="pubmed"}
xref: reaxys:101269 {source="reaxys"}
xref: wikipedia.en:Violaxanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O4" xsd:string
property_value: chemrof:inchi_key_string "SZCBXWMUOPQSOX-WVJDLNGLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" xsd:string
property_value: chemrof:mass "600.884" xsd:decimal
property_value: chemrof:monoisotopic_mass "600.41786" xsd:decimal
property_value: chemrof:smiles_string "CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string

[Term]
id: CHEBI:35366
name: fatty acid
namespace: chebi_ontology
alt_id: CHEBI:13633
alt_id: CHEBI:24024
alt_id: CHEBI:4984
def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids." []
subset: 3:STAR
synonym: "acide gras" RELATED [chebi]
synonym: "acides gras" RELATED [chemidplus]
synonym: "acido graso" RELATED [chebi]
synonym: "acidos grasos" RELATED [chebi]
synonym: "Fatty acid" RELATED [kegg.compound]
synonym: "fatty acids" EXACT IUPAC:NAME [IUPAC]
synonym: "fatty acids" RELATED [chebi]
synonym: "fatty acids" RELATED IUPAC:NAME [iupac]
synonym: "Fettsaeure" RELATED [chebi]
synonym: "Fettsaeuren" RELATED [chebi]
xref: kegg.compound:C00162 {source="kegg.compound"}
xref: pubmed:14287444 {source="pubmed"}
xref: pubmed:14300208 {source="pubmed"}
xref: pubmed:14328676 {source="pubmed"}
xref: wikipedia.en:Fatty_acid {source="wikipedia.en"}
is_a: CHEBI:18059 ! lipid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CHO2R" xsd:string
property_value: chemrof:mass "45.017" xsd:decimal
property_value: chemrof:monoisotopic_mass "44.99765" xsd:decimal
property_value: chemrof:smiles_string "*C(=O)O" xsd:string

[Term]
id: CHEBI:35381
name: monosaccharide
namespace: chebi_ontology
alt_id: CHEBI:25407
alt_id: CHEBI:6984
def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]<small><sub><em>n</em></sub></small>C(=O)H or polyhydroxy ketones H‒[CHOH]<small><sub><em>n</em></sub></small>‒C(=O)[CHOH]<small><sub><em>m</em></sub></small>‒H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group." []
subset: 3:STAR
synonym: "monosacarido" RELATED [chebi]
synonym: "monosacaridos" RELATED [iupac]
synonym: "Monosaccharid" RELATED [chebi]
synonym: "Monosaccharide" RELATED [kegg.compound]
synonym: "monosaccharides" EXACT IUPAC:NAME [IUPAC]
synonym: "monosaccharides" RELATED IUPAC:NAME [iupac]
synonym: "Monosacharid" RELATED [chebi]
xref: kegg.compound:C06698 {source="kegg.compound"}
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:35437
name: calcium difluoride
namespace: chebi_ontology
subset: 3:STAR
synonym: "CaF2" RELATED [iupac]
synonym: "calcium difluoride" EXACT IUPAC:NAME [IUPAC]
synonym: "calcium difluoride" RELATED IUPAC:NAME [iupac]
synonym: "calcium fluoride" RELATED [chemidplus]
synonym: "fluorite" RELATED [nist]
synonym: "Kalziumdifluorid" RELATED [chebi]
synonym: "Kalziumfluorid" RELATED [chebi]
xref: cas:7789-75-5 {source="cas"}
xref: gmelin:18380 {source="gmelin"}
is_a: CHEBI:190295 ! inorganic calcium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ca.2F" xsd:string
property_value: chemrof:inchi_key_string "WUKWITHWXAAZEY-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2" xsd:string
property_value: chemrof:mass "78.074" xsd:decimal
property_value: chemrof:monoisotopic_mass "77.9594" xsd:decimal
property_value: chemrof:smiles_string "[Ca+2].[F-].[F-]" xsd:string

[Term]
id: CHEBI:35828
name: arsenic(3+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "arsenic(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "arsenic(3+)" RELATED IUPAC:NAME [iupac]
synonym: "arsenic(3+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "arsenic(3+) ion" RELATED IUPAC:NAME [iupac]
synonym: "arsenic(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "arsenic(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "As(3+)" RELATED [iupac]
xref: gmelin:40114 {source="gmelin"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "As" xsd:string
property_value: chemrof:inchi_key_string "LULLIKNODDLMDQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/As/q+3" xsd:string
property_value: chemrof:mass "74.922" xsd:decimal
property_value: chemrof:monoisotopic_mass "74.91995" xsd:decimal
property_value: chemrof:smiles_string "[As+3]" xsd:string

[Term]
id: CHEBI:3584
name: Chebulinic acid
namespace: chebi_ontology
subset: 2:STAR
synonym: "Chebulinic acid" RELATED [kegg.compound]
xref: cas:18942-26-2 {source="cas"}
xref: kegg.compound:C10215 {source="kegg.compound"}
xref: knapsack:C00002912 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C41H32O27" xsd:string
property_value: chemrof:inchi_key_string "YGVHOSGNOYKRIH-FJPMMHPYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1" xsd:string
property_value: chemrof:mass "956.68" xsd:decimal
property_value: chemrof:monoisotopic_mass "956.1131" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12c3c(cc(O)c(O)c3OC(=O)[C@H]1O)C(=O)O[C@H]1[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)[C@H]2CC(=O)O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:3594
name: chicoric acid
namespace: chebi_ontology
subset: 2:STAR
synonym: "(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "Chicoric acid" RELATED [kegg.compound]
synonym: "dicaffeoyltartaric acid" RELATED [chebi]
xref: cas:70831-56-0 {source="cas"}
xref: foodb.food:FDB012144 {source="foodb.food"}
xref: hmdb:HMDB0002375 {source="hmdb"}
xref: kegg.compound:C10437 {source="kegg.compound"}
xref: knapsack:C00002723 {source="knapsack"}
xref: pdb-ccd:GKP {source="pdb-ccd"}
xref: pubmed:24244361 {source="pubmed"}
xref: pubmed:30251662 {source="pubmed"}
xref: pubmed:8692814 {source="pubmed"}
xref: wikipedia.en:Cichoric_acid {source="wikipedia.en"}
is_a: CHEBI:36281 ! caffeic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H18O12" xsd:string
property_value: chemrof:inchi_key_string "YDDGKXBLOXEEMN-IABMMNSOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1" xsd:string
property_value: chemrof:mass "474.374" xsd:decimal
property_value: chemrof:monoisotopic_mass "474.07983" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:36005
name: docosahexaenoic acid
namespace: chebi_ontology
def: "Any C<small><sub>22</sub></small> polyunsaturated fatty acid containing six double bonds." []
subset: 3:STAR
synonym: "DHA" RELATED [chebi]
synonym: "docosahexaenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "docosahexaenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "docosahexaenoic acids" RELATED [chebi]
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H32O2" xsd:string
property_value: chemrof:mass "328.489" xsd:decimal
property_value: chemrof:monoisotopic_mass "328.24023" xsd:decimal

[Term]
id: CHEBI:36006
name: icosapentaenoic acid
namespace: chebi_ontology
def: "Any straight-chain, C<small><sub>20</sub></small> polyunsaturated fatty acid having five C=C double bonds." []
subset: 3:STAR
synonym: "20:5" RELATED [chebi]
synonym: "C20:5" RELATED [chebi]
synonym: "eicosapentaenoic acid" RELATED [chebi]
synonym: "eicosapentaenoic acids" RELATED [chebi]
synonym: "icosapentaenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "icosapentaenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "icosapentaenoic acids" RELATED [chebi]
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H30O2" xsd:string
property_value: chemrof:mass "302.452" xsd:decimal
property_value: chemrof:monoisotopic_mass "302.22458" xsd:decimal

[Term]
id: CHEBI:36009
name: omega-6 fatty acid
namespace: chebi_ontology
def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." []
subset: 3:STAR
synonym: "omega-6 fatty acid" EXACT []
synonym: "omega-6 fatty acid" RELATED [chebi]
synonym: "omega-6 fatty acids" RELATED [chebi]
xref: pubmed:19035453 {source="pubmed"}
xref: pubmed:19136835 {source="pubmed"}
is_a: CHEBI:26208 ! polyunsaturated fatty acid

[Term]
id: CHEBI:36011
name: pinosylvin
namespace: chebi_ontology
alt_id: CHEBI:14840
alt_id: CHEBI:8226
subset: 3:STAR
synonym: "5-(2-phenylethenyl)-1,3-benzenediol" RELATED [chemidplus]
synonym: "5-(2-phenylethenyl)benzene-1,3-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "5-(2-phenylethenyl)benzene-1,3-diol" RELATED IUPAC:NAME [iupac]
synonym: "5-(2-phenylvinyl)benzene-1,3-diol" RELATED [chebi]
synonym: "Pinosylvin" RELATED [kegg.compound]
xref: beilstein:2047772 {source="beilstein"}
xref: cas:102-61-4 {source="cas"}
xref: kegg.compound:C01745 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-24964 {source="lincs.smallmolecule"}
is_a: CHEBI:36027 ! stilbenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H12O2" xsd:string
property_value: chemrof:inchi_key_string "YCVPRTHEGLPYPB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" xsd:string
property_value: chemrof:mass "212.248" xsd:decimal
property_value: chemrof:monoisotopic_mass "212.08373" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1" xsd:string

[Term]
id: CHEBI:36023
name: vaccenic acid
namespace: chebi_ontology
def: "An octadecenoic acid having a double bond at position 11; and which can occur in <i>cis</i>- or <i>trans</i>- configurations." []
subset: 3:STAR
synonym: "11-octadecenoic acid" RELATED [chebi]
synonym: "18:1 (11)" RELATED [chebi]
synonym: "18:1 (n-7)" RELATED [chebi]
synonym: "C18:1 (11)" RELATED [chebi]
synonym: "C18:1 (n-7)" RELATED [chebi]
synonym: "Delta(11)-Octadecensaeure" RELATED [chebi]
synonym: "octadec-11-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "octadec-11-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Octadec-11-ensaeure" RELATED [chebi]
xref: hmdb:HMDB0003231 {source="hmdb"}
xref: reaxys:1726564 {source="reaxys"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H34O2" xsd:string
property_value: chemrof:inchi_key_string "UWHZIFQPPBDJPM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)" xsd:string
property_value: chemrof:mass "282.468" xsd:decimal
property_value: chemrof:monoisotopic_mass "282.25588" xsd:decimal
property_value: chemrof:smiles_string "[H]C(CCCCCC)=C([H])CCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:36027
name: stilbenol
namespace: chebi_ontology
def: "Any  stilbenoid with at least one phenolic group." []
subset: 3:STAR
synonym: "stilbenol" RELATED [chebi]
is_a: CHEBI:33853 ! phenols

[Term]
id: CHEBI:36062
is_a: CHEBI:18135 ! catechol

[Term]
id: CHEBI:36080
name: protein
namespace: chebi_ontology
alt_id: CHEBI:13677
alt_id: CHEBI:14911
def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." []
subset: 3:STAR
synonym: "proteins" EXACT IUPAC:NAME [IUPAC]
synonym: "proteins" RELATED IUPAC:NAME [iupac]
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:36090
name: 4-coumaric acid
namespace: chebi_ontology
alt_id: CHEBI:20348
alt_id: CHEBI:20405
def: "A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [chemidplus]
synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [chebi]
synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "4'-hydroxycinnamic acid" RELATED [nist]
synonym: "4-coumaric acid" RELATED [chemidplus]
synonym: "4-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [nist]
synonym: "p-coumaric acid" RELATED [chemidplus]
synonym: "p-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "p-hydroxyphenylacrylic acid" RELATED [chemidplus]
synonym: "para-coumaric acid" RELATED [nist]
xref: beilstein:2207381 {source="beilstein"}
xref: cas:7400-08-0 {source="cas"}
xref: pubmed:11684179 {source="pubmed"}
xref: pubmed:19089825 {source="pubmed"}
xref: pubmed:19930809 {source="pubmed"}
xref: pubmed:22447332 {source="pubmed"}
xref: pubmed:22585412 {source="pubmed"}
xref: pubmed:22923003 {source="pubmed"}
xref: pubmed:23178520 {source="pubmed"}
xref: pubmed:23420453 {source="pubmed"}
xref: pubmed:23485470 {source="pubmed"}
xref: pubmed:23669407 {source="pubmed"}
xref: pubmed:23684599 {source="pubmed"}
xref: pubmed:23810795 {source="pubmed"}
xref: pubmed:23857900 {source="pubmed"}
xref: pubmed:23892112 {source="pubmed"}
xref: pubmed:24927550 {source="pubmed"}
xref: pubmed:7285584 {source="pubmed"}
xref: wikipedia.en:4-coumaric_acid {source="wikipedia.en"}
is_a: CHEBI:23401 ! coumaric acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "NGSWKAQJJWESNS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=Cc1ccc(O)cc1)C(=O)O" xsd:string

[Term]
id: CHEBI:36093
name: inorganic chloride
namespace: chebi_ontology
subset: 3:STAR
synonym: "inorganic chloride salt" RELATED [chebi]
synonym: "inorganic chloride salts" RELATED [chebi]
synonym: "inorganic chlorides" RELATED [chebi]
is_a: CHEBI:17996 ! chloride

[Term]
id: CHEBI:36094
name: organic chloride salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "organic chloride salts" RELATED [chebi]
is_a: CHEBI:17996 ! chloride

[Term]
id: CHEBI:36122
name: pelargonidin 3-O-beta-D-glucoside chloride
namespace: chebi_ontology
def: "A member of the class of anthocyanin chlorides that has pelargonidin 3-<em>O</em>-β-<small>D</small>-glucoside as the cationic counterpart." []
subset: 3:STAR
synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride" RELATED IUPAC:NAME [iupac]
xref: cas:18466-51-8 {source="cas"}
xref: reaxys:3901091 {source="reaxys"}
is_a: CHEBI:38698 ! anthocyanin chlorides
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H21O10.Cl" xsd:string
property_value: chemrof:inchi_key_string "CAHGSEFWVUVGGL-UBNZBFALSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1" xsd:string
property_value: chemrof:mass "468.842" xsd:decimal
property_value: chemrof:monoisotopic_mass "468.08232" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]" xsd:string

[Term]
id: CHEBI:36233
name: disaccharide
namespace: chebi_ontology
alt_id: CHEBI:23844
alt_id: CHEBI:4654
def: "A compound in which two monosaccharides are joined by a glycosidic bond." []
subset: 3:STAR
synonym: "disacarido" RELATED [chebi]
synonym: "disacaridos" RELATED [iupac]
synonym: "Disaccharid" RELATED [chebi]
synonym: "Disaccharide" RELATED [kegg.compound]
synonym: "disaccharides" EXACT IUPAC:NAME [IUPAC]
synonym: "disaccharides" RELATED IUPAC:NAME [iupac]
synonym: "Disacharid" RELATED [chebi]
xref: kegg.compound:C01911 {source="kegg.compound"}
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:36281
name: caffeic acid
namespace: chebi_ontology
def: "A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in <i>cis</i> and <i>trans</i> forms; the latter is the more common." []
subset: 3:STAR
synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
xref: hmdb:HMDB0001964 {source="hmdb"}
xref: kegg.compound:C01481 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-5272 {source="lincs.smallmolecule"}
xref: pubmed:11373473 {source="pubmed"}
xref: pubmed:15778121 {source="pubmed"}
xref: pubmed:18061431 {source="pubmed"}
xref: pubmed:18314336 {source="pubmed"}
xref: pubmed:18482095 {source="pubmed"}
xref: pubmed:20542693 {source="pubmed"}
xref: pubmed:8340025 {source="pubmed"}
xref: reaxys:2210883 {source="reaxys"}
is_a: CHEBI:24689 ! hydroxycinnamic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O4" xsd:string
property_value: chemrof:inchi_key_string "QAIPRVGONGVQAS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)" xsd:string
property_value: chemrof:mass "180.159" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.04226" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=Cc1ccc(O)c(O)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:36615
name: triterpenoid
namespace: chebi_ontology
alt_id: CHEBI:27151
alt_id: CHEBI:9748
def: "Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." []
subset: 3:STAR
synonym: "Triterpenoid" RELATED [kegg.compound]
synonym: "triterpenoides" RELATED [chebi]
synonym: "triterpenoids" RELATED [chebi]
xref: kegg.compound:C06085 {source="kegg.compound"}
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:36683
name: organochlorine compound
namespace: chebi_ontology
def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." []
subset: 3:STAR
synonym: "an organochlorine molecule" RELATED [uniprot_ft]
synonym: "chloroorganic compounds" RELATED [chebi]
synonym: "chlororganische Verbindungen" RELATED [chebi]
synonym: "organochloride" RELATED [chebi]
synonym: "organochloride compound" RELATED [chebi]
synonym: "organochloride compounds" RELATED [chebi]
synonym: "organochlorides" RELATED [chebi]
synonym: "organochlorine compound" RELATED [chebi]
synonym: "organochlorine compounds" RELATED [chebi]
xref: metacyc.compound:Chlorides {source="metacyc.compound"}
xref: wikipedia.en:Organochloride {source="wikipedia.en"}
is_a: CHEBI:17996 ! chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "ClR" xsd:string
property_value: chemrof:mass "35.453" xsd:decimal
property_value: chemrof:monoisotopic_mass "34.96885" xsd:decimal
property_value: chemrof:smiles_string "*Cl" xsd:string

[Term]
id: CHEBI:36799
name: campestanol
namespace: chebi_ontology
alt_id: CHEBI:20641
alt_id: CHEBI:22992
subset: 3:STAR
synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [iupac]
synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "5alpha-campestan-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "5alpha-Campestanol" RELATED [kegg.compound]
synonym: "campestanol" RELATED [uniprot_ft]
xref: beilstein:3209563 {source="beilstein"}
xref: cas:474-60-2 {source="cas"}
xref: kegg.compound:C15787 {source="kegg.compound"}
xref: knapsack:C00007516 {source="knapsack"}
xref: lipidmaps:LMST01030103 {source="lipidmaps"}
is_a: CHEBI:15889 ! sterol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H50O" xsd:string
property_value: chemrof:inchi_key_string "ARYTXMNEANMLMU-ATEDBJNTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string
property_value: chemrof:mass "402.707" xsd:decimal
property_value: chemrof:monoisotopic_mass "402.38617" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2" xsd:string

[Term]
id: CHEBI:37136
name: barium(2+)
namespace: chebi_ontology
alt_id: CHEBI:32593
alt_id: CHEBI:34552
alt_id: CHEBI:49494
subset: 3:STAR
synonym: "Ba(2+)" RELATED [iupac]
synonym: "Ba(2+)" RELATED [uniprot_ft]
synonym: "Ba2+" RELATED [kegg.compound]
synonym: "Barium" EXACT [KEGG_COMPOUND]
synonym: "Barium" RELATED [kegg.compound]
synonym: "BARIUM ION" RELATED [pdb-ccd]
synonym: "barium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "barium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "barium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "barium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "barium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "barium(II) cation" RELATED IUPAC:NAME [iupac]
xref: cas:22541-12-4 {source="cas"}
xref: gmelin:6848 {source="gmelin"}
xref: kegg.compound:C13881 {source="kegg.compound"}
xref: pdb-ccd:BA {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ba" xsd:string
property_value: chemrof:inchi_key_string "XDFCIPNJCBUZJN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ba/q+2" xsd:string
property_value: chemrof:mass "137.328" xsd:decimal
property_value: chemrof:monoisotopic_mass "137.90415" xsd:decimal
property_value: chemrof:smiles_string "[Ba+2]" xsd:string

[Term]
id: CHEBI:37163
name: glucan
namespace: chebi_ontology
alt_id: CHEBI:24255
alt_id: CHEBI:5392
def: "A polysaccharide composed of glucose residues." []
subset: 3:STAR
synonym: "Glucan" EXACT [KEGG_COMPOUND]
synonym: "Glucan" RELATED [kegg.compound]
synonym: "glucan" EXACT IUPAC:NAME [IUPAC]
synonym: "glucan" RELATED IUPAC:NAME [iupac]
synonym: "glucans" RELATED [chebi]
xref: cas:9037-91-6 {source="cas"}
xref: kegg.compound:C01379 {source="kegg.compound"}
is_a: CHEBI:18154 ! polysaccharide
property_value: chemrof:generalized_empirical_formula "C12H22O11(C6H10O5)n" xsd:string

[Term]
id: CHEBI:37165
name: galactan
namespace: chebi_ontology
alt_id: CHEBI:24134
alt_id: CHEBI:5249
def: "Polysaccharides composed of galactose residues." []
subset: 3:STAR
synonym: "Galactan" EXACT [KEGG_COMPOUND]
synonym: "Galactan" RELATED [kegg.compound]
synonym: "galactan" EXACT IUPAC:NAME [IUPAC]
synonym: "galactan" RELATED IUPAC:NAME [iupac]
synonym: "galactans" RELATED [chebi]
xref: kegg.compound:C05796 {source="kegg.compound"}
xref: kegg.glycan:G10534 {source="kegg.glycan"}
xref: pubmed:8154046 {source="pubmed"}
is_a: CHEBI:18154 ! polysaccharide
property_value: chemrof:generalized_empirical_formula "(C12H20O11)n" xsd:string

[Term]
id: CHEBI:37166
name: xylan
namespace: chebi_ontology
alt_id: CHEBI:10077
alt_id: CHEBI:27335
def: "Polysaccharides composed of xylose residues." []
subset: 3:STAR
synonym: "(1,4-beta-D-Xylan)n" RELATED [kegg.compound]
synonym: "(1,4-beta-D-Xylan)n+1" RELATED [kegg.compound]
synonym: "Xylan" EXACT [KEGG_COMPOUND]
synonym: "Xylan" RELATED [kegg.compound]
synonym: "xylan" EXACT IUPAC:NAME [IUPAC]
synonym: "xylan" RELATED IUPAC:NAME [iupac]
synonym: "xylans" RELATED [chebi]
xref: agr:IND607314753 {source="agr"}
xref: agr:IND607391714 {source="agr"}
xref: cas:9014-63-5 {source="cas"}
xref: foodb.food:FDB001133 {source="foodb.food"}
xref: hmdb:HMDB0301774 {source="hmdb"}
xref: kegg.compound:C00707 {source="kegg.compound"}
xref: kegg.compound:C02352 {source="kegg.compound"}
xref: kegg.glycan:G10512 {source="kegg.glycan"}
xref: metacyc.compound:Xylans {source="metacyc.compound"}
xref: pubmed:33477583 {source="pubmed"}
xref: pubmed:34684997 {source="pubmed"}
xref: wikipedia.en:Xylan {source="wikipedia.en"}
is_a: CHEBI:61266 ! hemicellulose

[Term]
id: CHEBI:37167
name: lambda-carrageenan
namespace: chebi_ontology
subset: 3:STAR
synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" RELATED IUPAC:NAME [iupac]
xref: cas:9064-57-7 {source="cas"}
is_a: CHEBI:3435 ! carrageenan
property_value: chemrof:charge "-6" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C12H17O19S3)n.C12H19O20S3" xsd:string
property_value: chemrof:inchi_key_string "CFLYIPGVTFOQCI-SQESNNFJSA-H" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1" xsd:string
property_value: chemrof:mass "1140.915" xsd:decimal
property_value: chemrof:monoisotopic_mass "1139.91909" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]" xsd:string

[Term]
id: CHEBI:37168
name: iota-carrageenan
namespace: chebi_ontology
subset: 3:STAR
synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC:NAME [IUPAC]
synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" RELATED IUPAC:NAME [iupac]
xref: beilstein:9964333 {source="beilstein"}
xref: cas:9062-07-1 {source="cas"}
is_a: CHEBI:3435 ! carrageenan
property_value: chemrof:charge "-4" xsd:integer
property_value: chemrof:generalized_empirical_formula "(C12H16O15S2)n.C12H18O16S2" xsd:string
property_value: chemrof:inchi_key_string "QIDSWKFAPCTSKL-RRQHLKGPSA-J" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1" xsd:string
property_value: chemrof:mass "946.773" xsd:decimal
property_value: chemrof:monoisotopic_mass "945.99888" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12OC[C@@]([H])(O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@]5([H])OC[C@@]4([H])O[C@H](O)[C@@H]5OS(=O)(=O)[O-])O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])[C@@H]2O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:3718
name: cirsilineol
namespace: chebi_ontology
def: "A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively." []
subset: 3:STAR
synonym: "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
xref: cas:41365-32-6 {source="cas"}
xref: kegg.compound:C10032 {source="kegg.compound"}
xref: knapsack:C00013595 {source="knapsack"}
xref: lipidmaps:LMPK12111249 {source="lipidmaps"}
xref: pubmed:24689280 {source="pubmed"}
xref: pubmed:25295671 {source="pubmed"}
xref: reaxys:1355108 {source="reaxys"}
xref: wikipedia.en:Cirsilineol {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O7" xsd:string
property_value: chemrof:inchi_key_string "VKOSQMWSWLZQPA-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3" xsd:string
property_value: chemrof:mass "344.319" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.0896" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1O" xsd:string

[Term]
id: CHEBI:37317
name: lanthanum(2+)
namespace: chebi_ontology
subset: 3:STAR
synonym: "La(2+)" RELATED [iupac]
synonym: "lanthanum(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "lanthanum(2+)" RELATED IUPAC:NAME [iupac]
synonym: "lanthanum(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "lanthanum(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "lanthanum(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "lanthanum(II) cation" RELATED IUPAC:NAME [iupac]
xref: gmelin:17246 {source="gmelin"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "La" xsd:string
property_value: chemrof:inchi_key_string "QPRFPZGRQQKMEX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/La/q+2" xsd:string
property_value: chemrof:mass "138.906" xsd:decimal
property_value: chemrof:monoisotopic_mass "138.90526" xsd:decimal
property_value: chemrof:smiles_string "[La+2]" xsd:string

[Term]
id: CHEBI:37586
name: sodium phosphate
namespace: chebi_ontology
subset: 3:STAR
synonym: "phosphoric acid, sodium salt" RELATED [chemidplus]
synonym: "sodium orthophosphate" RELATED [chemidplus]
synonym: "sodium phosphate" RELATED [chemidplus]
synonym: "sodium phosphates" RELATED [chebi]
synonym: "sodium salt of phosphoric acid" RELATED [chemidplus]
xref: cas:7632-05-5 {source="cas"}
xref: wikipedia.en:Sodium_phosphates {source="wikipedia.en"}
is_a: CHEBI:190300 ! inorganic phosphate salt
is_a: CHEBI:38702 ! inorganic sodium salt

[Term]
id: CHEBI:37664
name: cyanidin 3-O-beta-D-galactoside chloride
namespace: chebi_ontology
def: "A memeber of the class of anthocyanin chlorides that has cyanidin 3-<em>O</em>-β-<small>D</small>-galactoside  as the cationic counterpart." []
subset: 3:STAR
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride" RELATED IUPAC:NAME [iupac]
xref: cas:27661-36-5 {source="cas"}
is_a: CHEBI:38698 ! anthocyanin chlorides
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H21O11.Cl" xsd:string
property_value: chemrof:inchi_key_string "YTMNONATNXDQJF-QSLGVYCOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1" xsd:string
property_value: chemrof:mass "484.841" xsd:decimal
property_value: chemrof:monoisotopic_mass "484.07724" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O.[Cl-]" xsd:string

[Term]
id: CHEBI:37684
name: mannose
namespace: chebi_ontology
alt_id: CHEBI:14575
alt_id: CHEBI:33930
def: "An aldohexose that is the C-2 epimer of glucose." []
subset: 3:STAR
synonym: "Man" RELATED [jcbn]
synonym: "manno-hexose" EXACT IUPAC:NAME [IUPAC]
synonym: "manno-hexose" RELATED IUPAC:NAME [iupac]
synonym: "mannose" EXACT IUPAC:NAME [IUPAC]
synonym: "mannose" RELATED IUPAC:NAME [iupac]
xref: pubmed:16180318 {source="pubmed"}
xref: pubmed:24407290 {source="pubmed"}
is_a: CHEBI:35381 ! monosaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H12O6" xsd:string
property_value: chemrof:mass "180.156" xsd:decimal
property_value: chemrof:monoisotopic_mass "180.06339" xsd:decimal

[Term]
id: CHEBI:37946
name: dopamine 3-O-sulfate
namespace: chebi_ontology
alt_id: CHEBI:32705
alt_id: CHEBI:34728
def: "An aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group." []
subset: 3:STAR
synonym: "4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)" RELATED [chemidplus]
synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate" RELATED IUPAC:NAME [iupac]
synonym: "[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid" RELATED [hmdb]
synonym: "dopamine 3-monosulfate" RELATED [chebi]
synonym: "Dopamine 3-O-sulfate" RELATED [kegg.compound]
synonym: "Dopamine 3-sulfate" RELATED [kegg.compound]
xref: cas:51317-41-0 {source="cas"}
xref: hmdb:HMDB0006275 {source="hmdb"}
xref: kegg.compound:C13690 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-37139 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-7649 {source="metacyc.compound"}
xref: pubmed:1195131 {source="pubmed"}
xref: pubmed:17548063 {source="pubmed"}
xref: pubmed:4055948 {source="pubmed"}
xref: pubmed:571950 {source="pubmed"}
xref: pubmed:6496664 {source="pubmed"}
xref: pubmed:938583 {source="pubmed"}
xref: reaxys:2738155 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H11NO5S" xsd:string
property_value: chemrof:inchi_key_string "NZKRYJGNYPYXJZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)" xsd:string
property_value: chemrof:mass "233.245" xsd:decimal
property_value: chemrof:monoisotopic_mass "233.03579" xsd:decimal
property_value: chemrof:smiles_string "NCCc1ccc(O)c(OS(=O)(=O)O)c1" xsd:string

[Term]
id: CHEBI:38021
name: cyanin chloride
namespace: chebi_ontology
def: "A member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride" RELATED [iupac]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride" RELATED IUPAC:NAME [iupac]
xref: cas:2611-67-8 {source="cas"}
xref: reaxys:3893276 {source="reaxys"}
is_a: CHEBI:38698 ! anthocyanin chlorides
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O16.Cl" xsd:string
property_value: chemrof:inchi_key_string "QDVZZZBBPRFPDG-DHJOXOLYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1" xsd:string
property_value: chemrof:mass "646.982" xsd:decimal
property_value: chemrof:monoisotopic_mass "646.13006" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]" xsd:string

[Term]
id: CHEBI:3815
name: Collagen
name: collagen
namespace: chebi_ontology
comment: Further classification will be integrated for this class
subset: 2:STAR
synonym: "Collagen" RELATED [kegg.compound]
xref: cas:9064-67-9 {source="cas"}
xref: kegg.compound:C00211 {source="kegg.compound"}
is_a: CHEBI:36080 ! protein
property_value: chemrof:generalized_empirical_formula "C4H6N2O3R2(C7H9N2O2R)n" xsd:string
property_value: chemrof:smiles_string "*C(N)C(=O)N[C@H](*)C(=O)N1CCC[C@H]1C(=O)NC(*)C(=O)O" xsd:string

[Term]
id: CHEBI:38200
name: astilbin
namespace: chebi_ontology
def: "A flavanone glycoside that is (+)-taxifolin substituted by a α-<small>L</small>-rhamnosyl moiety at position 3 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one" RELATED [hmdb]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "dihydroquercetin-3-O-alpha-LRhap" RELATED [chebi]
xref: cas:29838-67-3 {source="cas"}
xref: hmdb:HMDB0033850 {source="hmdb"}
xref: pubmed:21157633 {source="pubmed"}
xref: pubmed:21476602 {source="pubmed"}
xref: pubmed:21600261 {source="pubmed"}
xref: pubmed:21614752 {source="pubmed"}
xref: reaxys:100564 {source="reaxys"}
xref: wikipedia.en:Astilbin {source="wikipedia.en"}
is_a: CHEBI:24697 ! hydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H22O11" xsd:string
property_value: chemrof:inchi_key_string "ZROGCCBNZBKLEL-MPRHSVQHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" xsd:string
property_value: chemrof:mass "450.396" xsd:decimal
property_value: chemrof:monoisotopic_mass "450.11621" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:38672
name: flavans
namespace: chebi_ontology
def: "Any flavonoid with a 3,4-dihydro-2-aryl-2<em>H</em>-1-benzopyran skeleton and its substituted derivatives." []
subset: 3:STAR
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15OR14" xsd:string
property_value: chemrof:mass "196.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "195.99491" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(C2(*)Oc3c(*)c(*)c(*)c(*)c3C(*)(*)C2(*)*)c(*)c1*" xsd:string

[Term]
id: CHEBI:38691
name: flavan
namespace: chebi_ontology
alt_id: CHEBI:24039
alt_id: CHEBI:36097
def: "The simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2." []
subset: 3:STAR
synonym: "2-phenyl-3,4-dihydro-2H-chromene" EXACT IUPAC:NAME [IUPAC]
synonym: "2-phenyl-3,4-dihydro-2H-chromene" RELATED IUPAC:NAME [iupac]
synonym: "2-Phenylchroman" RELATED [chemidplus]
synonym: "2-phenylchromane" RELATED [chebi]
synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [chemidplus]
synonym: "flavan" RELATED [nist]
xref: beilstein:383899 {source="beilstein"}
xref: cas:494-12-2 {source="cas"}
xref: metacyc.compound:CPD-13729 {source="metacyc.compound"}
xref: reaxys:383899 {source="reaxys"}
xref: wikipedia.en:Flavan {source="wikipedia.en"}
is_a: CHEBI:38672 ! flavans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O" xsd:string
property_value: chemrof:inchi_key_string "QOLIPNRNLBQTAU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" xsd:string
property_value: chemrof:mass "210.276" xsd:decimal
property_value: chemrof:monoisotopic_mass "210.10447" xsd:decimal
property_value: chemrof:smiles_string "c1ccc(C2CCc3ccccc3O2)cc1" xsd:string

[Term]
id: CHEBI:38695
name: anthocyanidin
namespace: chebi_ontology
def: "Any  flavonoid that is a salt containing flavylium ion or 2-phenylchromenylium skeleton and its substituted derivatives together with an appropriate counterion.  Aglycons of anthocyanins, they form a part of the large group of planr pigments." []
subset: 3:STAR
synonym: "anthocyanidins" RELATED [chebi]
xref: hmdb:HMDB0031460 {source="hmdb"}
xref: kegg.compound:C02003 {source="kegg.compound"}
xref: metacyc.compound:Anthocyanidins {source="metacyc.compound"}
xref: wikipedia.en:Anthocyanidins {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15OR11X" xsd:string
property_value: chemrof:mass "196.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "195.99491" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(-c2[o+]c3c(*)c(*)c(*)c(*)c3c(*)c2*)c(*)c1*.[*-]" xsd:string

[Term]
id: CHEBI:38697
name: anthocyanin
namespace: chebi_ontology
def: "Any flavonoid that is a glycoside derivative of anthocyanidin. Anthocyanins are water-souluble plant pigments that generally occur as acidic salts exhibiting bright colours." []
subset: 3:STAR
synonym: "anthocyanins" RELATED [chebi]
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:38698
name: anthocyanin chlorides
namespace: chebi_ontology
def: "An organic chloride salt of any anthocyanin." []
subset: 3:STAR
is_a: CHEBI:38697 ! anthocyanin

[Term]
id: CHEBI:38700
name: organic sodium salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "organic sodium salt" RELATED [chebi]
synonym: "organic sodium salts" RELATED [chebi]
is_a: CDNO:0000020 ! dietary sodium

[Term]
id: CHEBI:38701
name: delphinidin chloride
namespace: chebi_ontology
def: "An anthocyanidin chloride that has delphinidin as the cationic counterpart." []
subset: 3:STAR
synonym: "3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride" RELATED [kegg.compound]
synonym: "3,3',4',5,5',7-hexahydroxy-2-phenylbenzopyrylium chloride" RELATED [chebi]
synonym: "3,3',4',5,5',7-Hexahydroxyflavylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium chloride" RELATED IUPAC:NAME [iupac]
synonym: "delfinidol chloride" RELATED [kegg.compound]
synonym: "Delphinidin" RELATED [chemidplus]
synonym: "Delphinidine" RELATED [chemidplus]
synonym: "Delphinidol" RELATED [chemidplus]
xref: cas:528-53-0 {source="cas"}
xref: hmdb:HMDB0003074 {source="hmdb"}
xref: patent:EP0390496 {source="patent"}
xref: pubmed:20558131 {source="pubmed"}
xref: pubmed:21067181 {source="pubmed"}
xref: pubmed:667963 {source="pubmed"}
xref: reaxys:3897606 {source="reaxys"}
is_a: CHEBI:38695 ! anthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H11O7.Cl" xsd:string
property_value: chemrof:inchi_key_string "FFNDMZIBVDSQFI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H" xsd:string
property_value: chemrof:mass "338.699" xsd:decimal
property_value: chemrof:monoisotopic_mass "338.01933" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1.[Cl-]" xsd:string

[Term]
id: CHEBI:38702
name: inorganic sodium salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "inorganic sodium salts" RELATED [chebi]
is_a: CDNO:0000020 ! dietary sodium

[Term]
id: CHEBI:38755
name: hydroxyisoflavone
namespace: chebi_ontology
def: "Member of the class of isoflavones bearing at least one hydroxy group." []
subset: 3:STAR
synonym: "hydroxyisoflavones" RELATED [chebi]
is_a: CHEBI:38757 ! isoflavones

[Term]
id: CHEBI:38756
name: methoxyisoflavone
namespace: chebi_ontology
def: "Members of the class of isoflavones with at least one methoxy substituent." []
subset: 3:STAR
synonym: "methoxyisoflavones" RELATED [chebi]
is_a: CHEBI:38757 ! isoflavones

[Term]
id: CHEBI:38757
name: isoflavones
namespace: chebi_ontology
alt_id: CHEBI:24889
alt_id: CHEBI:24894
def: "Any isoflavonoid with a 3-aryl-1-benzopyran-4-one (3-aryl-4<em>H</em>-chromen-4-one) skeleton and its substituted derivatives." []
subset: 3:STAR
synonym: "an isoflavone" RELATED [uniprot_ft]
synonym: "an isoflavone" RELATED [chebi]
synonym: "isoflavones" RELATED [chebi]
xref: metacyc.compound:Isoflavones {source="metacyc.compound"}
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15O2R10" xsd:string
property_value: chemrof:mass "212.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.98983" xsd:decimal
property_value: chemrof:smiles_string "*c1oc2c(*)c(*)c(*)c(*)c2c(=O)c1-c1c(*)c(*)c(*)c(*)c1*" xsd:string

[Term]
id: CHEBI:3908
name: coumestrol
namespace: chebi_ontology
def: "A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9." []
subset: 3:STAR
synonym: "3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one" RELATED IUPAC:NAME [iupac]
synonym: "3,9-dihydroxycoumestan" RELATED [chebi]
synonym: "Chrysanthin" RELATED [hmdb]
synonym: "Coumestrol" RELATED [kegg.compound]
xref: cas:479-13-0 {source="cas"}
xref: hmdb:HMDB0002326 {source="hmdb"}
xref: kegg.compound:C10205 {source="kegg.compound"}
xref: knapsack:C00002514 {source="knapsack"}
xref: lincs.smallmolecule:LSM-4202 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12090018 {source="lipidmaps"}
xref: metacyc.compound:CPD-11779 {source="metacyc.compound"}
xref: pubmed:22644850 {source="pubmed"}
xref: pubmed:22694330 {source="pubmed"}
xref: pubmed:22824334 {source="pubmed"}
xref: pubmed:22926873 {source="pubmed"}
xref: pubmed:23348407 {source="pubmed"}
xref: reaxys:266702 {source="reaxys"}
xref: wikipedia.en:Coumestrol {source="wikipedia.en"}
is_a: CHEBI:72577 ! coumestans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H8O5" xsd:string
property_value: chemrof:inchi_key_string "ZZIALNLLNHEQPJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H" xsd:string
property_value: chemrof:mass "268.224" xsd:decimal
property_value: chemrof:monoisotopic_mass "268.03717" xsd:decimal
property_value: chemrof:smiles_string "O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12" xsd:string

[Term]
id: CHEBI:3918
name: crocetin
namespace: chebi_ontology
def: "A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement." []
subset: 3:STAR
synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "8,8'-diapo-8,8'-carotenedioic acid" RELATED [iubmb]
synonym: "8,8'-diapo-psi,psi-carotenedioic acid" RELATED [chemidplus]
synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "8,8'-diapocarotene-8,8'-dioic acid" RELATED IUPAC:NAME [iupac]
synonym: "8,8'-diapocarotenedioic acid" RELATED [chemidplus]
synonym: "Crocetin" RELATED [kegg.compound]
synonym: "trans-crocetin" RELATED [chebi]
xref: cas:27876-94-4 {source="cas"}
xref: kegg.compound:C08588 {source="kegg.compound"}
xref: knapsack:C00003768 {source="knapsack"}
xref: lipidmaps:LMPR0104010020 {source="lipidmaps"}
xref: metacyc.compound:CPD-8662 {source="metacyc.compound"}
xref: pubmed:12065218 {source="pubmed"}
xref: pubmed:15605174 {source="pubmed"}
xref: pubmed:16272698 {source="pubmed"}
xref: pubmed:19358927 {source="pubmed"}
xref: pubmed:20041429 {source="pubmed"}
xref: pubmed:20803418 {source="pubmed"}
xref: pubmed:20854811 {source="pubmed"}
xref: pubmed:21031628 {source="pubmed"}
xref: pubmed:21112749 {source="pubmed"}
xref: pubmed:21224437 {source="pubmed"}
xref: pubmed:21466430 {source="pubmed"}
xref: pubmed:21741458 {source="pubmed"}
xref: reaxys:1715455 {source="reaxys"}
xref: wikipedia.en:Crocetin {source="wikipedia.en"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H24O4" xsd:string
property_value: chemrof:inchi_key_string "PANKHBYNKQNAHN-MQQNZMFNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+" xsd:string
property_value: chemrof:mass "328.408" xsd:decimal
property_value: chemrof:monoisotopic_mass "328.16746" xsd:decimal
property_value: chemrof:smiles_string "CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O" xsd:string

[Term]
id: CHEBI:3942
name: Cucurbitacin C
namespace: chebi_ontology
subset: 2:STAR
synonym: "Cucurbitacin C" RELATED [kegg.compound]
xref: cas:5988-76-1 {source="cas"}
xref: kegg.compound:C08795 {source="kegg.compound"}
xref: knapsack:C00003684 {source="knapsack"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C32H48O8" xsd:string
property_value: chemrof:inchi_key_string "DGIGXLXLGBAJJN-TUOUHCSQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1" xsd:string
property_value: chemrof:mass "560.728" xsd:decimal
property_value: chemrof:monoisotopic_mass "560.33492" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C(C)(C)[C@@H](O)CC[C@@]3([H])[C@]1(CO)C(=O)C[C@@]1(C)[C@@]2(C)C[C@@H](O)[C@]1([H])[C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O" xsd:string

[Term]
id: CHEBI:3962
name: curcumin
namespace: chebi_ontology
def: "A β-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of <em>Curcuma longa</em>." []
subset: 3:STAR
synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" RELATED IUPAC:NAME [iupac]
synonym: "C.I. 75300" RELATED [chebi]
synonym: "C.I. Natural Yellow 3" RELATED [chebi]
synonym: "Curcumin" RELATED [kegg.compound]
synonym: "curcumin" RELATED [uniprot_ft]
synonym: "Diferuloylmethane" RELATED [chemidplus]
synonym: "E 100" RELATED [chebi]
synonym: "Kacha haldi" RELATED [kegg.compound]
synonym: "Natural yellow 3" RELATED [chemidplus]
synonym: "Turmeric yellow" RELATED [chemidplus]
xref: cas:458-37-7 {source="cas"}
xref: chemspider:839564 {source="chemspider"}
xref: drugbank:DB11672 {source="drugbank"}
xref: hmdb:HMDB0002269 {source="hmdb"}
xref: kegg.compound:C10443 {source="kegg.compound"}
xref: knapsack:C00002731 {source="knapsack"}
xref: lincs.smallmolecule:LSM-43083 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-6602 {source="metacyc.compound"}
xref: patent:DE859145 {source="patent"}
xref: patent:KR20130050834 {source="patent"}
xref: pdb-ccd:CC9 {source="pdb-ccd"}
xref: pubmed:10923784 {source="pubmed"}
xref: pubmed:12083767 {source="pubmed"}
xref: pubmed:12450549 {source="pubmed"}
xref: pubmed:12826232 {source="pubmed"}
xref: pubmed:14561543 {source="pubmed"}
xref: pubmed:14634121 {source="pubmed"}
xref: pubmed:15129424 {source="pubmed"}
xref: pubmed:15659840 {source="pubmed"}
xref: pubmed:15753945 {source="pubmed"}
xref: pubmed:15809436 {source="pubmed"}
xref: pubmed:15842781 {source="pubmed"}
xref: pubmed:15879598 {source="pubmed"}
xref: pubmed:16276182 {source="pubmed"}
xref: pubmed:16292655 {source="pubmed"}
xref: pubmed:16413584 {source="pubmed"}
xref: pubmed:16712454 {source="pubmed"}
xref: pubmed:16972983 {source="pubmed"}
xref: pubmed:17182546 {source="pubmed"}
xref: pubmed:18815282 {source="pubmed"}
xref: pubmed:19038979 {source="pubmed"}
xref: pubmed:19204190 {source="pubmed"}
xref: pubmed:19234767 {source="pubmed"}
xref: pubmed:20057137 {source="pubmed"}
xref: pubmed:20645870 {source="pubmed"}
xref: pubmed:21466422 {source="pubmed"}
xref: pubmed:21642934 {source="pubmed"}
xref: pubmed:22044005 {source="pubmed"}
xref: pubmed:22051121 {source="pubmed"}
xref: pubmed:22118895 {source="pubmed"}
xref: pubmed:22122768 {source="pubmed"}
xref: pubmed:22211691 {source="pubmed"}
xref: pubmed:22318308 {source="pubmed"}
xref: pubmed:22753715 {source="pubmed"}
xref: pubmed:23386263 {source="pubmed"}
xref: pubmed:23574161 {source="pubmed"}
xref: pubmed:34299604 {source="pubmed"}
xref: pubmed:34473340 {source="pubmed"}
xref: pubmed:34572272 {source="pubmed"}
xref: pubmed:34572491 {source="pubmed"}
xref: pubmed:9698073 {source="pubmed"}
xref: reaxys:2306965 {source="reaxys"}
xref: wikipedia.en:Curcumin {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O6" xsd:string
property_value: chemrof:inchi_key_string "VFLDPWHFBUODDF-FCXRPNKRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" xsd:string
property_value: chemrof:mass "368.385" xsd:decimal
property_value: chemrof:monoisotopic_mass "368.12599" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O" xsd:string

[Term]
id: CHEBI:3978
name: cyanin
namespace: chebi_ontology
def: "An anthocyanin cation that is cyanidin(1+) carrying two β-<small>D</small>-glucosyl residues at positions 3 and 5." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [iupac]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" RELATED IUPAC:NAME [iupac]
synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [kegg.compound]
synonym: "Cyanidin 3,5-diglucoside" RELATED [lipidmaps]
synonym: "Cyanidin 3,5-O-diglucoside" RELATED [kegg.compound]
synonym: "Cyanin" RELATED [kegg.compound]
xref: cas:20905-74-2 {source="cas"}
xref: kegg.compound:C08639 {source="kegg.compound"}
xref: knapsack:C00002378 {source="knapsack"}
xref: lipidmaps:LMPK12010113 {source="lipidmaps"}
xref: metacyc.compound:CPD-7138 {source="metacyc.compound"}
xref: pubmed:20971893 {source="pubmed"}
xref: pubmed:22334328 {source="pubmed"}
xref: pubmed:22872589 {source="pubmed"}
xref: pubmed:23735880 {source="pubmed"}
xref: reaxys:1417221 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O16" xsd:string
property_value: chemrof:inchi_key_string "RDFLLVCQYHQOBU-ZOTFFYTFSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1" xsd:string
property_value: chemrof:mass "611.529" xsd:decimal
property_value: chemrof:monoisotopic_mass "611.16066" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:39912
name: 3,5-dihydroxybenzoic acid
is_a: CHEBI:33570 ! benzenediols

[Term]
id: CHEBI:40
name: (+)-pinoresinol
namespace: chebi_ontology
def: "An enantiomer of pinoresinol having (+)-1<i>S</i>,3a<i>R</i>,4<i>S</i>,6a<i>R</i>-configuration." []
subset: 3:STAR
synonym: "(+)-pinoresinol" RELATED [uniprot_ft]
synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol" RELATED IUPAC:NAME [iupac]
synonym: "4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)" RELATED [iupac]
synonym: "pinoresinol" RELATED [chemidplus]
xref: cas:487-36-5 {source="cas"}
xref: kegg.compound:C05366 {source="kegg.compound"}
xref: knapsack:C00007190 {source="knapsack"}
xref: metacyc.compound:CPD-8905 {source="metacyc.compound"}
xref: pubmed:22818971 {source="pubmed"}
xref: pubmed:22854967 {source="pubmed"}
xref: pubmed:8262939 {source="pubmed"}
xref: reaxys:4238046 {source="reaxys"}
xref: wikipedia.en:Pinoresinol {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H22O6" xsd:string
property_value: chemrof:inchi_key_string "HGXBRUKMWQGOIE-AFHBHXEDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1" xsd:string
property_value: chemrof:mass "358.39" xsd:decimal
property_value: chemrof:monoisotopic_mass "358.14164" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:4019
name: Cyclokievitone
namespace: chebi_ontology
subset: 2:STAR
synonym: "Cyclokievitone" RELATED [kegg.compound]
xref: cas:74175-82-9 {source="cas"}
xref: hmdb:HMDB0033983 {source="hmdb"}
xref: kegg.compound:C10207 {source="kegg.compound"}
xref: knapsack:C00009558 {source="knapsack"}
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H18O6" xsd:string
property_value: chemrof:inchi_key_string "AWLFGFDTGPLHKG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3" xsd:string
property_value: chemrof:mass "354.358" xsd:decimal
property_value: chemrof:monoisotopic_mass "354.11034" xsd:decimal
property_value: chemrof:smiles_string "[H]C1(c2ccc(O)cc2O)COc2c3c(cc(O)c2C1=O)OC(C)(C)C=C3" xsd:string

[Term]
id: CHEBI:4038
name: Cynaropicrin
name: Cynaropicrin 
namespace: chebi_ontology
subset: 2:STAR
synonym: "Cynaropicrin" RELATED [kegg.compound]
xref: cas:35730-78-0 {source="cas"}
xref: kegg.compound:C09385 {source="kegg.compound"}
xref: knapsack:C00003243 {source="knapsack"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H22O6" xsd:string
property_value: chemrof:inchi_key_string "KHSCYOFDKADJDJ-NQLMQOPMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1" xsd:string
property_value: chemrof:mass "346.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "346.14164" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(=O)C(=C)CO)CC(=C)[C@]1([H])C[C@H](O)C(=C)[C@]21[H]" xsd:string

[Term]
id: CHEBI:40968
name: astaxanthin
namespace: chebi_ontology
alt_id: CHEBI:2895
alt_id: CHEBI:40963
def: "A carotenone that consists of β,β-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3<i>S</i>,3'<i>S</i> diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein." []
subset: 3:STAR
synonym: "(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" RELATED IUPAC:NAME [iupac]
synonym: "(3S,3'S)-astaxanthin" RELATED [chemidplus]
synonym: "3,3'-dihydroxy-beta,beta-carotene-4,4'-dione" RELATED [chemidplus]
synonym: "3,3'-dihydroxy-beta-carotene-4,4'-dione" RELATED [chemidplus]
synonym: "all-trans-(3S,3'S)-astaxanthin" RELATED [uniprot_ft]
synonym: "all-trans-(3S,3'S)-astaxanthin" RELATED [chemidplus]
synonym: "ASTAXANTHIN" RELATED [pdb-ccd]
synonym: "Astaxanthin" RELATED [kegg.compound]
synonym: "astaxanthine" RELATED [chemidplus]
synonym: "E 161j" RELATED [chebi]
synonym: "ovoester" RELATED [chemidplus]
xref: beilstein:1917937 {source="beilstein"}
xref: cas:472-61-7 {source="cas"}
xref: hmdb:HMDB0002204 {source="hmdb"}
xref: kegg.compound:C08580 {source="kegg.compound"}
xref: knapsack:C00000918 {source="knapsack"}
xref: lipidmaps:LMPR01070263 {source="lipidmaps"}
xref: pdb-ccd:AXT {source="pdb-ccd"}
xref: pubmed:21833799 {source="pubmed"}
xref: pubmed:21883294 {source="pubmed"}
xref: pubmed:22119431 {source="pubmed"}
xref: pubmed:22188802 {source="pubmed"}
xref: pubmed:22189778 {source="pubmed"}
xref: pubmed:22221991 {source="pubmed"}
xref: pubmed:22267192 {source="pubmed"}
xref: pubmed:22279065 {source="pubmed"}
xref: pubmed:22309505 {source="pubmed"}
xref: pubmed:22349894 {source="pubmed"}
xref: pubmed:22406426 {source="pubmed"}
xref: pubmed:22428137 {source="pubmed"}
xref: pubmed:22432539 {source="pubmed"}
xref: pubmed:22455145 {source="pubmed"}
xref: reaxys:1917937 {source="reaxys"}
xref: wikipedia.en:Astaxanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H52O4" xsd:string
property_value: chemrof:inchi_key_string "MQZIGYBFDRPAKN-UWFIBFSHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" xsd:string
property_value: chemrof:mass "596.852" xsd:decimal
property_value: chemrof:monoisotopic_mass "596.38656" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O" xsd:string

[Term]
id: CHEBI:41941
is_a: CHEBI:18135 ! catechol

[Term]
id: CHEBI:42111
name: (R)-lactic acid
namespace: chebi_ontology
alt_id: CHEBI:341
alt_id: CHEBI:42105
alt_id: CHEBI:43701
def: "An optically active form of lactic acid having (<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(-)-lactic acid" RELATED [chemidplus]
synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2-hydroxypropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(R)-(-)-lactic acid" RELATED [chemidplus]
synonym: "D-2-Hydroxypropanoic acid" RELATED [kegg.compound]
synonym: "D-2-Hydroxypropionic acid" RELATED [kegg.compound]
synonym: "D-Lactic acid" RELATED [kegg.compound]
synonym: "D-lactic acid" RELATED [chemidplus]
synonym: "D-Milchsaeure" RELATED [chebi]
synonym: "LACTIC ACID" RELATED [pdb-ccd]
xref: beilstein:1720252 {source="beilstein"}
xref: cas:10326-41-7 {source="cas"}
xref: drugbank:DB03066 {source="drugbank"}
xref: drugbank:DB04398 {source="drugbank"}
xref: gmelin:362718 {source="gmelin"}
xref: hmdb:HMDB0001311 {source="hmdb"}
xref: kegg.compound:C00256 {source="kegg.compound"}
xref: knapsack:C00019549 {source="knapsack"}
xref: pdb-ccd:LAC {source="pdb-ccd"}
xref: pubmed:21842515 {source="pubmed"}
xref: pubmed:22127808 {source="pubmed"}
xref: pubmed:22277286 {source="pubmed"}
xref: pubmed:22344644 {source="pubmed"}
xref: reaxys:1720252 {source="reaxys"}
xref: wikipedia.en:Lactic_acid {source="wikipedia.en"}
is_a: CHEBI:78320 ! 2-hydroxypropanoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H6O3" xsd:string
property_value: chemrof:inchi_key_string "JVTAAEKCZFNVCJ-UWTATZPHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1" xsd:string
property_value: chemrof:mass "90.078" xsd:decimal
property_value: chemrof:monoisotopic_mass "90.03169" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H](O)C(=O)O" xsd:string

[Term]
id: CHEBI:422
name: (S)-lactic acid
namespace: chebi_ontology
def: "An optically active form of lactic acid having (<i>S</i>)-configuration." []
subset: 3:STAR
synonym: "(+)-lactic acid" RELATED [nist]
synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-2-hydroxypropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(S)-(+)-lactic acid" RELATED [nist]
synonym: "(S)-2-hydroxypropanoic acid" RELATED [nist]
synonym: "(S)-2-hydroxypropionic acid" RELATED [nist]
synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [chemidplus]
synonym: "L-(+)-lactic acid" RELATED [nist]
synonym: "L-Lactic acid" RELATED [kegg.compound]
synonym: "L-Milchsaeure" RELATED [chebi]
xref: cas:79-33-4 {source="cas"}
xref: gmelin:362717 {source="gmelin"}
xref: hmdb:HMDB0000190 {source="hmdb"}
xref: kegg.compound:C00186 {source="kegg.compound"}
xref: knapsack:C00001191 {source="knapsack"}
xref: pubmed:21996028 {source="pubmed"}
xref: pubmed:22336740 {source="pubmed"}
xref: pubmed:22367529 {source="pubmed"}
xref: pubmed:22424924 {source="pubmed"}
xref: pubmed:22443585 {source="pubmed"}
xref: pubmed:22461545 {source="pubmed"}
xref: pubmed:22534372 {source="pubmed"}
xref: pubmed:22538963 {source="pubmed"}
xref: pubmed:22578598 {source="pubmed"}
xref: reaxys:1720251 {source="reaxys"}
xref: wikipedia.en:Lactic_Acid {source="wikipedia.en"}
is_a: CHEBI:78320 ! 2-hydroxypropanoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H6O3" xsd:string
property_value: chemrof:inchi_key_string "JVTAAEKCZFNVCJ-REOHCLBHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" xsd:string
property_value: chemrof:mass "90.078" xsd:decimal
property_value: chemrof:monoisotopic_mass "90.03169" xsd:decimal
property_value: chemrof:smiles_string "C[C@H](O)C(=O)O" xsd:string

[Term]
id: CHEBI:42202
name: daidzein 7-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:42197
alt_id: CHEBI:4307
alt_id: CHEBI:86150
def: "A glycosyloxyisoflavone that is  daidzein attached to a β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic)." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "daidzein 7-glucoside" RELATED [chemidplus]
synonym: "daidzein 7-O-beta-D-glucoside" RELATED [uniprot_ft]
synonym: "Daidzein 7-O-glucoside" RELATED [kegg.compound]
synonym: "daidzein 7-O-glucoside" RELATED [chemidplus]
synonym: "DAIDZIN" RELATED [pdb-ccd]
synonym: "Daidzin" RELATED [kegg.compound]
synonym: "daidzin" EXACT []
synonym: "daidzoside" RELATED [chemidplus]
xref: beilstein:59741 {source="beilstein"}
xref: cas:552-66-9 {source="cas"}
xref: drugbank:DB02115 {source="drugbank"}
xref: hmdb:HMDB0033991 {source="hmdb"}
xref: kegg.compound:C10216 {source="kegg.compound"}
xref: knapsack:C00002518 {source="knapsack"}
xref: lipidmaps:LMPK12050013 {source="lipidmaps"}
xref: metacyc.compound:CPD-3424 {source="metacyc.compound"}
xref: pdb-ccd:DZN {source="pdb-ccd"}
xref: pubmed:18613661 {source="pubmed"}
xref: pubmed:24154619 {source="pubmed"}
xref: pubmed:24483603 {source="pubmed"}
xref: pubmed:25209298 {source="pubmed"}
xref: pubmed:25236207 {source="pubmed"}
xref: pubmed:25746576 {source="pubmed"}
xref: pubmed:25845411 {source="pubmed"}
xref: pubmed:8433985 {source="pubmed"}
xref: reaxys:59741 {source="reaxys"}
xref: wikipedia.en:Daidzin {source="wikipedia.en"}
is_a: CHEBI:28197 ! daidzein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O9" xsd:string
property_value: chemrof:inchi_key_string "KYQZWONCHDNPDP-QNDFHXLGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "416.382" xsd:decimal
property_value: chemrof:monoisotopic_mass "416.11073" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12" xsd:string

[Term]
id: CHEBI:42223
name: emodin
namespace: chebi_ontology
alt_id: CHEBI:42221
alt_id: CHEBI:4782
def: "A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs." []
subset: 3:STAR
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [chemidplus]
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [chemidplus]
synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC:NAME [IUPAC]
synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" RELATED IUPAC:NAME [iupac]
synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [pdb-ccd]
synonym: "Emodin" RELATED [kegg.compound]
synonym: "Schuttgelb" RELATED [chemidplus]
xref: beilstein:1888141 {source="beilstein"}
xref: cas:518-82-1 {source="cas"}
xref: drugbank:DB07715 {source="drugbank"}
xref: kegg.compound:C10343 {source="kegg.compound"}
xref: knapsack:C00000555 {source="knapsack"}
xref: lincs.smallmolecule:LSM-18994 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK13040008 {source="lipidmaps"}
xref: pdb-ccd:EMO {source="pdb-ccd"}
xref: pubmed:12563347 {source="pubmed"}
xref: pubmed:12657721 {source="pubmed"}
xref: pubmed:16077936 {source="pubmed"}
xref: pubmed:16388516 {source="pubmed"}
xref: pubmed:16959273 {source="pubmed"}
xref: pubmed:17019678 {source="pubmed"}
xref: pubmed:17022020 {source="pubmed"}
xref: pubmed:17340270 {source="pubmed"}
xref: pubmed:18193729 {source="pubmed"}
xref: pubmed:18387517 {source="pubmed"}
xref: pubmed:18473931 {source="pubmed"}
xref: pubmed:19089830 {source="pubmed"}
xref: pubmed:19409890 {source="pubmed"}
xref: pubmed:19505457 {source="pubmed"}
xref: pubmed:19799875 {source="pubmed"}
xref: pubmed:19921750 {source="pubmed"}
xref: pubmed:20139316 {source="pubmed"}
xref: pubmed:21834668 {source="pubmed"}
xref: pubmed:22020806 {source="pubmed"}
xref: pubmed:22137788 {source="pubmed"}
xref: pubmed:22144110 {source="pubmed"}
xref: pubmed:22271272 {source="pubmed"}
xref: pubmed:22378302 {source="pubmed"}
xref: pubmed:22426603 {source="pubmed"}
xref: pubmed:22452333 {source="pubmed"}
xref: pubmed:22484343 {source="pubmed"}
xref: reaxys:1888141 {source="reaxys"}
xref: wikipedia.en:Emodin {source="wikipedia.en"}
is_a: CHEBI:22580 ! anthraquinone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "RHMXXJGYXNZAPX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O" xsd:string

[Term]
id: CHEBI:42255
name: (-)-epigallocatechin
namespace: chebi_ontology
alt_id: CHEBI:31029
alt_id: CHEBI:42251
def: "A flavan-3,3',4',5,5',7-hexol having (2<i>R</i>,3<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [chemidplus]
synonym: "(-)-Epigallocatechin" RELATED [kegg.compound]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT [PDBeChem]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [pdb-ccd]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "2,3-cis-epigallocatechin" RELATED [metacyc.compound]
synonym: "Epigallocatechol" RELATED [chemidplus]
synonym: "Epigallocatechol" RELATED [kegg.compound]
synonym: "L-Epigallocatechin" RELATED [chemidplus]
xref: beilstein:3655868 {source="beilstein"}
xref: cas:970-74-1 {source="cas"}
xref: hmdb:HMDB0038361 {source="hmdb"}
xref: kegg.compound:C12136 {source="kegg.compound"}
xref: knapsack:C00008818 {source="knapsack"}
xref: lincs.smallmolecule:LSM-20967 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12020004 {source="lipidmaps"}
xref: metacyc.compound:CPD-10411 {source="metacyc.compound"}
xref: pdb-ccd:EGT {source="pdb-ccd"}
xref: pubmed:10775337 {source="pubmed"}
xref: pubmed:19653629 {source="pubmed"}
xref: pubmed:19937856 {source="pubmed"}
xref: reaxys:94057 {source="reaxys"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O7" xsd:string
property_value: chemrof:inchi_key_string "XMOCLSLCDHWDHP-IUODEOHRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" xsd:string
property_value: chemrof:mass "306.27" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.07395" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:42438
name: 2-methoxy-4-vinylphenol
namespace: chebi_ontology
def: "A member of the class of phenols that is guaiacol in which the hydrogen <em>para</em>- to the hydroxy group is replaced by a vinyl group." []
subset: 3:STAR
synonym: "2-(4-hydroxy-3-methoxyphenyl)ethene" RELATED [chebi]
synonym: "2-methoxy-4-vinylphenol" RELATED [uniprot_ft]
synonym: "2M4VP" RELATED [chebi]
synonym: "4-ethenyl-2-methoxyphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-ethenyl-2-methoxyphenol" RELATED [nist]
synonym: "4-ethenyl-2-methoxyphenol" RELATED IUPAC:NAME [iupac]
synonym: "4-hydroxy-3-methoxyphenylethene" RELATED [chebi]
synonym: "4-hydroxy-3-methoxystyrene" RELATED [chemidplus]
synonym: "4-hydroxy-3-methoxyvinylbenzene" RELATED [chemidplus]
synonym: "4-vinyl-2-methoxyphenol" RELATED [nist]
synonym: "4-vinylguaiacol" RELATED [chemidplus]
synonym: "o-methoxy-p-vinylphenol" RELATED [nist]
synonym: "p-vinylguaiacol" RELATED [nist]
synonym: "para-vinylguaiacol" RELATED [nist]
xref: cas:7786-61-0 {source="cas"}
xref: drugbank:DB03514 {source="drugbank"}
xref: hmdb:HMDB0013744 {source="hmdb"}
xref: hmdb:HMDB0013819 {source="hmdb"}
xref: kegg.compound:C17883 {source="kegg.compound"}
xref: metacyc.compound:CPD-1072 {source="metacyc.compound"}
xref: pubmed:18069243 {source="pubmed"}
xref: pubmed:20816752 {source="pubmed"}
xref: pubmed:22210037 {source="pubmed"}
xref: pubmed:23461409 {source="pubmed"}
xref: pubmed:24958143 {source="pubmed"}
xref: pubmed:25574973 {source="pubmed"}
xref: reaxys:2044521 {source="reaxys"}
xref: wikipedia.en:2-Methoxy-4-vinylphenol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O2" xsd:string
property_value: chemrof:inchi_key_string "YOMSJEATGXXYPX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" xsd:string
property_value: chemrof:mass "150.177" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.06808" xsd:decimal
property_value: chemrof:smiles_string "C=Cc1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:42491
name: flavone
namespace: chebi_ontology
alt_id: CHEBI:42486
alt_id: CHEBI:5076
def: "The simplest member of the class of flavones that consists of 4<em>H</em>-chromen-4-one bearing a phenyl substituent at position 2." []
subset: 3:STAR
synonym: "2-Phenyl-4-benzopyron" RELATED [kegg.compound]
synonym: "2-Phenyl-4-chromone" RELATED [kegg.compound]
synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [nist]
synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [nist]
synonym: "2-PHENYL-4H-CHROMEN-4-ONE" EXACT [PDBeChem]
synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [pdb-ccd]
synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-phenyl-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "2-phenyl-gamma-benzopyrone" RELATED [nist]
synonym: "2-Phenylbenzopyran-4-one" RELATED [hmdb]
synonym: "2-phenylchromone" RELATED [nist]
synonym: "Flavon" RELATED [chebi]
synonym: "Flavone" RELATED [kegg.compound]
synonym: "flavone" RELATED [uniprot_ft]
xref: beilstein:157598 {source="beilstein"}
xref: cas:525-82-6 {source="cas"}
xref: drugbank:DB07776 {source="drugbank"}
xref: gmelin:1224858 {source="gmelin"}
xref: hmdb:HMDB0003075 {source="hmdb"}
xref: kegg.compound:C10043 {source="kegg.compound"}
xref: kegg.compound:C15608 {source="kegg.compound"}
xref: knapsack:C00001040 {source="knapsack"}
xref: lipidmaps:LMPK12110097 {source="lipidmaps"}
xref: metacyc.compound:CPD-8485 {source="metacyc.compound"}
xref: pdb-ccd:FLN {source="pdb-ccd"}
xref: pubmed:11370674 {source="pubmed"}
xref: pubmed:12063116 {source="pubmed"}
xref: pubmed:17347140 {source="pubmed"}
xref: pubmed:18596412 {source="pubmed"}
xref: reaxys:157598 {source="reaxys"}
is_a: CHEBI:24043 ! flavones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O2" xsd:string
property_value: chemrof:inchi_key_string "VHBFFQKBGNRLFZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" xsd:string
property_value: chemrof:mass "222.243" xsd:decimal
property_value: chemrof:monoisotopic_mass "222.06808" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccccc2)oc2ccccc12" xsd:string

[Term]
id: CHEBI:42504
name: pentadecanoic acid
namespace: chebi_ontology
alt_id: CHEBI:39108
alt_id: CHEBI:42502
def: "A straight-chain saturated fatty acid containing fifteen-carbon atoms." []
subset: 3:STAR
synonym: "15:00" RELATED [chebi]
synonym: "C15" RELATED [chebi]
synonym: "C15:0" RELATED [chebi]
synonym: "n-Pentadecanoic acid" RELATED [kegg.compound]
synonym: "n-pentadecanoic acid" RELATED [nist]
synonym: "PENTADECANOIC ACID" EXACT [PDBeChem]
synonym: "PENTADECANOIC ACID" RELATED [pdb-ccd]
synonym: "pentadecanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "pentadecanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Pentadecylic acid" RELATED [kegg.compound]
synonym: "pentadecylic acid" RELATED [nist]
xref: cas:1002-84-2 {source="cas"}
xref: hmdb:HMDB0000826 {source="hmdb"}
xref: kegg.compound:C16537 {source="kegg.compound"}
xref: knapsack:C00007423 {source="knapsack"}
xref: lipidmaps:LMFA01010015 {source="lipidmaps"}
xref: pdb-ccd:F15 {source="pdb-ccd"}
xref: pubmed:23442377 {source="pubmed"}
xref: pubmed:24930002 {source="pubmed"}
xref: reaxys:1773831 {source="reaxys"}
xref: wikipedia.en:Pentadecanoic_acid {source="wikipedia.en"}
is_a: CHEBI:26607 ! saturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H30O2" xsd:string
property_value: chemrof:inchi_key_string "WQEPLUUGTLDZJY-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" xsd:string
property_value: chemrof:mass "242.403" xsd:decimal
property_value: chemrof:monoisotopic_mass "242.22458" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:42567
name: fisetin
namespace: chebi_ontology
alt_id: CHEBI:42562
alt_id: CHEBI:5064
def: "A 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'." []
subset: 3:STAR
synonym: "2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3,3',4',7-Tetrahydroxyflavone" RELATED [chemidplus]
synonym: "3,7,3',4'-TETRAHYDROXYFLAVONE" RELATED [pdb-ccd]
synonym: "5-Desoxyquercetin" RELATED [chemidplus]
synonym: "7,3',4'-Trihydroxyflavonol" RELATED [kegg.compound]
synonym: "Fisetin" RELATED [kegg.compound]
xref: beilstein:292829 {source="beilstein"}
xref: cas:528-48-3 {source="cas"}
xref: chemspider:4444933 {source="chemspider"}
xref: drugbank:DB07795 {source="drugbank"}
xref: kegg.compound:C10041 {source="kegg.compound"}
xref: knapsack:C00004579 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6579 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12111566 {source="lipidmaps"}
xref: metacyc.compound:CPD-13503 {source="metacyc.compound"}
xref: patent:CN102028680 {source="patent"}
xref: patent:US2010010078 {source="patent"}
xref: pdb-ccd:FSE {source="pdb-ccd"}
xref: pubmed:12939617 {source="pubmed"}
xref: pubmed:15254550 {source="pubmed"}
xref: pubmed:15781213 {source="pubmed"}
xref: pubmed:17551714 {source="pubmed"}
xref: pubmed:22842629 {source="pubmed"}
xref: pubmed:23054013 {source="pubmed"}
xref: pubmed:23121441 {source="pubmed"}
xref: pubmed:23277230 {source="pubmed"}
xref: reaxys:292829 {source="reaxys"}
xref: wikipedia.en:Fisetin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O6" xsd:string
property_value: chemrof:inchi_key_string "XHEFDIBZLJXQHF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H" xsd:string
property_value: chemrof:mass "286.239" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12" xsd:string

[Term]
id: CHEBI:42680
name: (2-cis,6-cis)-farnesol
is_a: CHEBI:26195 ! polyphenol

[Term]
id: CHEBI:4308
name: Dalbergin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Dalbergin" RELATED [kegg.compound]
xref: cas:482-83-7 {source="cas"}
xref: kegg.compound:C10414 {source="kegg.compound"}
xref: knapsack:C00002519 {source="knapsack"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O4" xsd:string
property_value: chemrof:inchi_key_string "AZELSOYQOIUPBZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3" xsd:string
property_value: chemrof:mass "268.268" xsd:decimal
property_value: chemrof:monoisotopic_mass "268.07356" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O" xsd:string

[Term]
id: CHEBI:44247
name: (15Z)-tetracosenoic acid
namespace: chebi_ontology
alt_id: CHEBI:44244
alt_id: CHEBI:7526
def: "A tetracosenoic acid having a <i>cis</i>-double bond at position 15." []
subset: 3:STAR
synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(15Z)-tetracos-15-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(15Z)-Tetracosenoic acid" RELATED [kegg.compound]
synonym: "(Z)-15-Tetracosenoic acid" RELATED [kegg.compound]
synonym: "(Z)-tetracos-15-enoic acid" RELATED [chebi]
synonym: "15cis-tetracosenoic acid" RELATED [chebi]
synonym: "cis-15-tetracosenoic acid" RELATED [iubmb]
synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [chebi]
synonym: "Nervonic acid" RELATED [kegg.compound]
synonym: "Nervonsaeure" RELATED [chebi]
synonym: "selacholeic acid" RELATED [chebi]
xref: beilstein:1728551 {source="beilstein"}
xref: cas:506-37-6 {source="cas"}
xref: kegg.compound:C08323 {source="kegg.compound"}
xref: knapsack:C00001230 {source="knapsack"}
xref: lipidmaps:LMFA01030092 {source="lipidmaps"}
xref: pubmed:12742544 {source="pubmed"}
xref: pubmed:16394593 {source="pubmed"}
xref: pubmed:21147856 {source="pubmed"}
xref: pubmed:8072429 {source="pubmed"}
xref: pubmed:9075193 {source="pubmed"}
xref: reaxys:1728551 {source="reaxys"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H46O2" xsd:string
property_value: chemrof:inchi_key_string "GWHCXVQVJPWHRF-KTKRTIGZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-" xsd:string
property_value: chemrof:mass "366.63" xsd:decimal
property_value: chemrof:monoisotopic_mass "365.36577" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:45487
name: 13-cis-retinal
namespace: chebi_ontology
def: "A retinal in which the double bond α- to the aldehyde group has <i>cis</i> configuration, whilst the remaining acyclic double bonds have <i>trans</i> configuration." []
subset: 3:STAR
synonym: "(13cis)-retinal" RELATED [chebi]
synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [iupac]
synonym: "13-cis-retinal" EXACT IUPAC:NAME [IUPAC]
synonym: "13-cis-retinal" RELATED [uniprot_ft]
synonym: "13-cis-retinal" RELATED IUPAC:NAME [iupac]
synonym: "13-cis-retinaldehyde" RELATED [chemidplus]
synonym: "RETINAL" RELATED [pdb-ccd]
xref: beilstein:1914182 {source="beilstein"}
xref: cas:472-86-6 {source="cas"}
xref: lipidmaps:LMPR01090018 {source="lipidmaps"}
xref: metacyc.compound:CPD-13525 {source="metacyc.compound"}
is_a: CHEBI:15035 ! retinal
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H28O" xsd:string
property_value: chemrof:inchi_key_string "NCYCYZXNIZJOKI-HWCYFHEPSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" xsd:string
property_value: chemrof:mass "284.443" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.21402" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)/C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" xsd:string

[Term]
id: CHEBI:4629
name: diosgenin
namespace: chebi_ontology
alt_id: CHEBI:67838
def: "A  sapogenin that is spirostan which is substituted by a hydroxy group at the 3β position, contains a double bond at the 5-6 position, and has <i>R</i>- configuration at position 25. A natural product found in <em>Dioscorea</em> (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone." []
subset: 3:STAR
synonym: "(20R,25R)-spirost-5-en-3beta-ol" RELATED [chemidplus]
synonym: "(25R)-spirost-5-en-3beta-ol" RELATED [chemidplus]
synonym: "(3beta,25R)-spirost-5-en-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,25R)-spirost-5-en-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "diosgenin" RELATED [uniprot_ft]
synonym: "nitogenin" RELATED [chemidplus]
xref: cas:512-04-9 {source="cas"}
xref: kegg.compound:C08898 {source="kegg.compound"}
xref: knapsack:C00003576 {source="knapsack"}
xref: lipidmaps:LMST01080037 {source="lipidmaps"}
xref: patent:US3019220 {source="patent"}
xref: pubmed:20622501 {source="pubmed"}
xref: pubmed:21391660 {source="pubmed"}
xref: pubmed:21990007 {source="pubmed"}
xref: pubmed:22266324 {source="pubmed"}
xref: pubmed:22719792 {source="pubmed"}
xref: pubmed:22754381 {source="pubmed"}
xref: pubmed:22837815 {source="pubmed"}
xref: pubmed:22901014 {source="pubmed"}
xref: pubmed:22904823 {source="pubmed"}
xref: pubmed:23246979 {source="pubmed"}
xref: pubmed:23302635 {source="pubmed"}
xref: pubmed:23423339 {source="pubmed"}
xref: reaxys:94582 {source="reaxys"}
xref: wikipedia.en:Diosgenin {source="wikipedia.en"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H42O3" xsd:string
property_value: chemrof:inchi_key_string "WQLVFSAGQJTQCK-VKROHFNGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" xsd:string
property_value: chemrof:mass "414.63" xsd:decimal
property_value: chemrof:monoisotopic_mass "414.3134" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]12[H]" xsd:string

[Term]
id: CHEBI:4630
name: diosmetin
namespace: chebi_ontology
def: "A monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It is a natural product isolated from citrus fruits which exhibits a range of pharmacological activities." []
subset: 3:STAR
synonym: "3',5,7-trihydroxy-4'-methoxyflavone" RELATED [chebi]
synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [pdb-ccd]
synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Diosmetin" RELATED [kegg.compound]
synonym: "Luteolin 4'-methyl ether" RELATED [kegg.compound]
synonym: "Salinigricoflavonol" RELATED [hmdb]
xref: cas:520-34-3 {source="cas"}
xref: chemspider:4444931 {source="chemspider"}
xref: drugbank:DB11259 {source="drugbank"}
xref: drugcentral:4601 {source="drugcentral"}
xref: foodb.food:FDB000861 {source="foodb.food"}
xref: hmdb:HMDB0029676 {source="hmdb"}
xref: kegg.compound:C10038 {source="kegg.compound"}
xref: knapsack:C00001036 {source="knapsack"}
xref: lipidmaps:LMPK12110824 {source="lipidmaps"}
xref: metacyc.compound:CPD-20639 {source="metacyc.compound"}
xref: patent:KR20080049174 {source="patent"}
xref: patent:US2011201565 {source="patent"}
xref: pdb-ccd:J8D {source="pdb-ccd"}
xref: pubmed:20635154 {source="pubmed"}
xref: pubmed:21176927 {source="pubmed"}
xref: pubmed:21791871 {source="pubmed"}
xref: pubmed:21851214 {source="pubmed"}
xref: pubmed:22749133 {source="pubmed"}
xref: pubmed:29767250 {source="pubmed"}
xref: pubmed:30515812 {source="pubmed"}
xref: pubmed:30624931 {source="pubmed"}
xref: pubmed:31228347 {source="pubmed"}
xref: pubmed:31228803 {source="pubmed"}
xref: pubmed:31763736 {source="pubmed"}
xref: pubmed:31906574 {source="pubmed"}
xref: pubmed:32219867 {source="pubmed"}
xref: pubmed:32223728 {source="pubmed"}
xref: pubmed:32367620 {source="pubmed"}
xref: pubmed:32547191 {source="pubmed"}
xref: pubmed:32627001 {source="pubmed"}
xref: pubmed:32730832 {source="pubmed"}
xref: pubmed:32938818 {source="pubmed"}
xref: pubmed:33045572 {source="pubmed"}
xref: pubmed:33064975 {source="pubmed"}
xref: pubmed:33209892 {source="pubmed"}
xref: pubmed:33282249 {source="pubmed"}
xref: pubmed:33412247 {source="pubmed"}
xref: pubmed:33449987 {source="pubmed"}
xref: pubmed:33751333 {source="pubmed"}
xref: pubmed:33811596 {source="pubmed"}
xref: pubmed:34086130 {source="pubmed"}
xref: pubmed:34922636 {source="pubmed"}
xref: pubmed:35191607 {source="pubmed"}
xref: pubmed:35242278 {source="pubmed"}
xref: pubmed:35327333 {source="pubmed"}
xref: pubmed:35481411 {source="pubmed"}
xref: pubmed:35646118 {source="pubmed"}
xref: pubmed:35684047 {source="pubmed"}
xref: pubmed:35807509 {source="pubmed"}
xref: reaxys:294492 {source="reaxys"}
xref: wikipedia.en:Diosmetin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O6" xsd:string
property_value: chemrof:inchi_key_string "MBNGWHIJMBWFHU-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3" xsd:string
property_value: chemrof:mass "300.266" xsd:decimal
property_value: chemrof:monoisotopic_mass "300.06339" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O" xsd:string

[Term]
id: CHEBI:4631
name: diosmin
namespace: chebi_ontology
def: "A disaccharide derivative that consists of  diosmetin substituted by a 6-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside" RELATED [chebi]
synonym: "3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside" RELATED [chebi]
synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "diosmetin 7-neohesperidoside" RELATED [lipidmaps]
synonym: "Diosmetin 7-O-rutinoside" RELATED [kegg.compound]
synonym: "diosmin" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "diosmine" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "diosminum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "neodiosmin" RELATED [lipidmaps]
xref: cas:520-27-4 {source="cas"}
xref: drugcentral:3157 {source="drugcentral"}
xref: kegg.compound:C10039 {source="kegg.compound"}
xref: kegg.drug:D07858 {source="kegg.drug"}
xref: knapsack:C00004362 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5989 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110819 {source="lipidmaps"}
xref: pubmed:25620156 {source="pubmed"}
xref: pubmed:25821971 {source="pubmed"}
xref: reaxys:74883 {source="reaxys"}
xref: wikipedia.en:Diosmin {source="wikipedia.en"}
is_a: CHEBI:4630 ! diosmetin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H32O15" xsd:string
property_value: chemrof:inchi_key_string "GZSOSUNBTXMUFQ-YFAPSIMESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" xsd:string
property_value: chemrof:mass "608.549" xsd:decimal
property_value: chemrof:monoisotopic_mass "608.17412" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O" xsd:string

[Term]
id: CHEBI:46905
name: (R)-pantothenic acid
namespace: chebi_ontology
alt_id: CHEBI:18701
alt_id: CHEBI:44679
def: "A pantothenic acid having <i>R</i>-configuration." []
subset: 3:STAR
synonym: "(+)-Pantothenic acid" RELATED [hmdb]
synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [chemidplus]
synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "chick antidermatitis factor" RELATED [chemidplus]
synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [chemidplus]
synonym: "D-(+)-pantothenic acid" RELATED [chebi]
synonym: "D-pantothenic acid" RELATED [chemidplus]
synonym: "N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine" RELATED [pdb-ccd]
synonym: "Pantothenic acid" RELATED [kegg.compound]
synonym: "pantothenic acid (b5)" RELATED []
synonym: "PANTOTHENOIC ACID" RELATED [pdb-ccd]
synonym: "vitamin B5" RELATED [chemidplus]
xref: beilstein:1727064 {source="beilstein"}
xref: cas:79-83-4 {source="cas"}
xref: drugbank:DB01783 {source="drugbank"}
xref: drugcentral:2055 {source="drugcentral"}
xref: foodb.food:FDB008322 {source="foodb.food"}
xref: hmdb:HMDB0000210 {source="hmdb"}
xref: kegg.compound:C00864 {source="kegg.compound"}
xref: kegg.drug:D07413 {source="kegg.drug"}
xref: knapsack:C00001550 {source="knapsack"}
xref: metacyc.compound:PANTOTHENATE {source="metacyc.compound"}
xref: pdb-ccd:PAU {source="pdb-ccd"}
xref: pubmed:12664639 {source="pubmed"}
xref: pubmed:13614445 {source="pubmed"}
xref: pubmed:14675432 {source="pubmed"}
xref: pubmed:15065769 {source="pubmed"}
xref: pubmed:15136582 {source="pubmed"}
xref: pubmed:15912738 {source="pubmed"}
xref: pubmed:16042590 {source="pubmed"}
xref: pubmed:17023940 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17913047 {source="pubmed"}
xref: pubmed:18186650 {source="pubmed"}
xref: pubmed:19307712 {source="pubmed"}
xref: pubmed:19959891 {source="pubmed"}
xref: pubmed:20451532 {source="pubmed"}
xref: pubmed:21904030 {source="pubmed"}
xref: pubmed:22052867 {source="pubmed"}
xref: pubmed:22468352 {source="pubmed"}
xref: pubmed:23727638 {source="pubmed"}
xref: pubmed:27555321 {source="pubmed"}
xref: pubmed:32416962 {source="pubmed"}
xref: pubmed:32979277 {source="pubmed"}
xref: pubmed:5352084 {source="pubmed"}
xref: reaxys:1727064 {source="reaxys"}
xref: wikipedia.en:Pantothenic_Acid {source="wikipedia.en"}
is_a: CHEBI:176840 ! vitamin B5
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H17NO5" xsd:string
property_value: chemrof:inchi_key_string "GHOKWGTUZJEAQD-ZETCQYMHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" xsd:string
property_value: chemrof:mass "219.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "219.11067" xsd:decimal
property_value: chemrof:smiles_string "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O" xsd:string

[Term]
id: CHEBI:4746
name: echinenone
namespace: chebi_ontology
def: "A  carotenone that is β-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates." []
subset: 3:STAR
synonym: "4-keto-beta-carotene" RELATED [chebi]
synonym: "4-oxo-beta-carotene" RELATED [chebi]
synonym: "aphanin" RELATED [chebi]
synonym: "beta,beta-caroten-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "beta,beta-caroten-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Echinenone" RELATED [kegg.compound]
synonym: "echinenone" RELATED [uniprot_ft]
synonym: "myoxanthin" RELATED [chebi]
xref: cas:432-68-8 {source="cas"}
xref: kegg.compound:C08592 {source="kegg.compound"}
xref: knapsack:C00000925 {source="knapsack"}
xref: patent:GB1549643 {source="patent"}
xref: patent:US4100197 {source="patent"}
xref: pdb-ccd:ECH {source="pdb-ccd"}
xref: pubmed:11697247 {source="pubmed"}
xref: pubmed:17765578 {source="pubmed"}
xref: pubmed:23160982 {source="pubmed"}
xref: pubmed:5473895 {source="pubmed"}
xref: reaxys:2030114 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H54O" xsd:string
property_value: chemrof:inchi_key_string "QXNWZXMBUKUYMD-QQGJMDNJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" xsd:string
property_value: chemrof:mass "550.871" xsd:decimal
property_value: chemrof:monoisotopic_mass "550.41747" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:4767
name: Elastin
namespace: chebi_ontology
comment: Further classification will be integrated for this class
subset: 2:STAR
is_a: CHEBI:36080 ! protein

[Term]
id: CHEBI:47771
name: beta-tocopherol
namespace: chebi_ontology
alt_id: CHEBI:22855
alt_id: CHEBI:35069
def: "A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts." []
subset: 3:STAR
synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [chemidplus]
synonym: "(2R,4'R,8'R)-beta-tocopherol" RELATED [chebi]
synonym: "(R,R,R)-beta-tocopherol" RELATED [chebi]
synonym: "5,8-dimethyltocol" RELATED [chebi]
synonym: "Beta-tocopherol" RELATED [uniprot_ft]
synonym: "beta-Tocopherol" RELATED [kegg.compound]
synonym: "RRR-beta-tocopherol" RELATED [chebi]
synonym: "β-tocopherol" RELATED []
xref: agr:IND43673672 {source="agr"}
xref: agr:IND43831641 {source="agr"}
xref: agr:IND606272494 {source="agr"}
xref: agr:IND607266641 {source="agr"}
xref: beilstein:93070 {source="beilstein"}
xref: cas:148-03-8 {source="cas"}
xref: cas:16698-35-4 {source="cas"}
xref: chemspider:5256784 {source="chemspider"}
xref: foodb.food:FDB012381 {source="foodb.food"}
xref: hmdb:HMDB0006335 {source="hmdb"}
xref: kegg.compound:C14152 {source="kegg.compound"}
xref: knapsack:C00007364 {source="knapsack"}
xref: lipidmaps:LMPR02020059 {source="lipidmaps"}
xref: metacyc.compound:BETA-TOCOPHEROL {source="metacyc.compound"}
xref: patent:ES2232276 {source="patent"}
xref: pmc:PMC7258573 {source="pmc"}
xref: pubmed:11390183 {source="pubmed"}
xref: pubmed:16746572 {source="pubmed"}
xref: pubmed:16771430 {source="pubmed"}
xref: pubmed:19339706 {source="pubmed"}
xref: pubmed:19710160 {source="pubmed"}
xref: pubmed:19717743 {source="pubmed"}
xref: pubmed:20357932 {source="pubmed"}
xref: pubmed:22168240 {source="pubmed"}
xref: pubmed:23997325 {source="pubmed"}
xref: pubmed:262184 {source="pubmed"}
xref: pubmed:27694009 {source="pubmed"}
xref: pubmed:5158483 {source="pubmed"}
xref: pubmed:9043639 {source="pubmed"}
xref: pubmed:9920007 {source="pubmed"}
xref: reaxys:93070 {source="reaxys"}
xref: wikipedia.en:Beta-Tocopherol {source="wikipedia.en"}
is_a: CHEBI:27013 ! tocopherol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H48O2" xsd:string
property_value: chemrof:inchi_key_string "WGVKWNUPNGFDFJ-DQCZWYHMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" xsd:string
property_value: chemrof:mass "416.69" xsd:decimal
property_value: chemrof:monoisotopic_mass "416.36543" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2" xsd:string

[Term]
id: CHEBI:47772
name: delta-tocopherol
namespace: chebi_ontology
alt_id: CHEBI:23607
alt_id: CHEBI:35080
def: "A tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils." []
subset: 3:STAR
synonym: "(+)-delta-tocopherol" RELATED [chemidplus]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol" RELATED [iupac]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" RELATED IUPAC:NAME [iupac]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol" RELATED [chebi]
synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol" RELATED [chebi]
synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [chemidplus]
synonym: "(2R,4'R,8'R)-delta-tocopherol" RELATED [chebi]
synonym: "(R,R,R)-delta-tocopherol" RELATED [chebi]
synonym: "8-methyltocol" RELATED [chebi]
synonym: "delta-Tocopherol" RELATED [kegg.compound]
synonym: "delta-tocopherol" EXACT []
synonym: "delta-tocopherol" RELATED [uniprot_ft]
synonym: "E309" RELATED [chebi]
synonym: "RRR-delta-tocopherol" RELATED [chebi]
synonym: "δ-tocopherol" RELATED []
xref: agr:IND23287363 {source="agr"}
xref: agr:IND43789460 {source="agr"}
xref: agr:IND604778332 {source="agr"}
xref: beilstein:92691 {source="beilstein"}
xref: cas:119-13-1 {source="cas"}
xref: chemspider:83144 {source="chemspider"}
xref: foodb.food:FDB002432 {source="foodb.food"}
xref: hmdb:HMDB0002902 {source="hmdb"}
xref: kegg.compound:C14151 {source="kegg.compound"}
xref: knapsack:C00007363 {source="knapsack"}
xref: lipidmaps:LMPR02020066 {source="lipidmaps"}
xref: metacyc.compound:DELTA-TOCOPHEROL {source="metacyc.compound"}
xref: patent:US2006112450 {source="patent"}
xref: pubmed:10385606 {source="pubmed"}
xref: pubmed:10419182 {source="pubmed"}
xref: pubmed:11997390 {source="pubmed"}
xref: pubmed:12600864 {source="pubmed"}
xref: pubmed:12772433 {source="pubmed"}
xref: pubmed:14695946 {source="pubmed"}
xref: pubmed:15544870 {source="pubmed"}
xref: pubmed:15596715 {source="pubmed"}
xref: pubmed:15753140 {source="pubmed"}
xref: pubmed:16384840 {source="pubmed"}
xref: pubmed:16400056 {source="pubmed"}
xref: pubmed:16457832 {source="pubmed"}
xref: pubmed:16614418 {source="pubmed"}
xref: pubmed:16876809 {source="pubmed"}
xref: pubmed:17203774 {source="pubmed"}
xref: pubmed:17927195 {source="pubmed"}
xref: pubmed:18356579 {source="pubmed"}
xref: pubmed:18811917 {source="pubmed"}
xref: pubmed:19443199 {source="pubmed"}
xref: pubmed:19454246 {source="pubmed"}
xref: pubmed:21815166 {source="pubmed"}
xref: pubmed:23636547 {source="pubmed"}
xref: pubmed:28203099 {source="pubmed"}
xref: pubmed:29746786 {source="pubmed"}
xref: pubmed:3630967 {source="pubmed"}
xref: pubmed:8245162 {source="pubmed"}
xref: pubmed:9706379 {source="pubmed"}
xref: reaxys:92691 {source="reaxys"}
xref: wikipedia.en:Delta-Tocopherol {source="wikipedia.en"}
is_a: CHEBI:27013 ! tocopherol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H46O2" xsd:string
property_value: chemrof:inchi_key_string "GZIFEOYASATJEH-VHFRWLAGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" xsd:string
property_value: chemrof:mass "402.663" xsd:decimal
property_value: chemrof:monoisotopic_mass "402.34978" xsd:decimal
property_value: chemrof:smiles_string "Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2" xsd:string

[Term]
id: CHEBI:47916
name: flavonoid
namespace: chebi_ontology
alt_id: CHEBI:13638
alt_id: CHEBI:24044
alt_id: CHEBI:5077
def: "Any member of the 'superclass' flavonoids whose skeleton is based on 1-benzopyran with an aryl substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." []
subset: 3:STAR
synonym: "2-aryl-1-benzopyran" RELATED [chebi]
synonym: "2-aryl-1-benzopyrans" RELATED [chebi]
synonym: "Flavonoid" RELATED [kegg.compound]
synonym: "flavonoids" RELATED [chebi]
xref: kegg.compound:C01579 {source="kegg.compound"}
xref: wikipedia.en:Flavonoid {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:47925
name: 3-coumaric acid
namespace: chebi_ontology
def: "A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring." []
subset: 3:STAR
synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [nist]
synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [nist]
synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-coumaric acid" RELATED [chemidplus]
synonym: "3-hydroxycinnamic acid" RELATED [chemidplus]
synonym: "m-coumaric acid" RELATED [nist]
synonym: "m-hydroxycinnamic acid" RELATED [nist]
xref: beilstein:2690254 {source="beilstein"}
xref: cas:588-30-7 {source="cas"}
is_a: CHEBI:23401 ! coumaric acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H8O3" xsd:string
property_value: chemrof:inchi_key_string "KKSDGJDHHZEWEP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)" xsd:string
property_value: chemrof:mass "164.16" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.04734" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=Cc1cccc(O)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:47964
name: aurone
namespace: chebi_ontology
def: "A simplest memebr of the class of aurones that is 1-benzofuran-3(2<em>H</em>)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the <i>Z</i>-isomer)." []
subset: 3:STAR
synonym: "(2Z)-2-benzylidene-1-benzofuran-3(2H)-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2Z)-2-benzylidene-1-benzofuran-3(2H)-one" RELATED IUPAC:NAME [iupac]
xref: wikipedia.en:Aurone {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O2" xsd:string
property_value: chemrof:inchi_key_string "OMUOMODZGKSORV-UVTDQMKNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-" xsd:string
property_value: chemrof:mass "222.243" xsd:decimal
property_value: chemrof:monoisotopic_mass "222.06808" xsd:decimal
property_value: chemrof:smiles_string "O=C1/C(=C/c2ccccc2)Oc2ccccc21" xsd:string

[Term]
id: CHEBI:48039
name: dihydroflavonols
namespace: chebi_ontology
alt_id: CHEBI:24035
alt_id: CHEBI:48037
def: "Any hydroxyflavanone in which a hydroxy group is present at position 3 of the heterocyclic ring." []
subset: 3:STAR
synonym: "2,3-dihydroflavonols" RELATED [chebi]
synonym: "3-hydroxyflavanone" RELATED [chebi]
synonym: "a dihydroflavonol" RELATED [uniprot_ft]
synonym: "Dihydroflavonol" RELATED [kegg.compound]
xref: kegg.compound:C15570 {source="kegg.compound"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15HO3R11" xsd:string
property_value: chemrof:mass "229.167" xsd:decimal
property_value: chemrof:monoisotopic_mass "228.99257" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(C2(*)Oc3c(*)c(*)c(*)c(*)c3C(=O)C2(*)O)c(*)c1*" xsd:string

[Term]
id: CHEBI:4806
name: (-)-epigallocatechin 3-gallate
namespace: chebi_ontology
def: "A gallate ester obtained by the formal condensation of gallic acid with the (3<i>R</i>)-hydroxy group of (−)-epigallocatechin." []
subset: 3:STAR
synonym: "(-)-epigallocatechin 3-O-gallate" RELATED [chebi]
synonym: "(-)-epigallocatechin gallate" RELATED [chemidplus]
synonym: "(-)-epigallocatechin-3-O-gallate" RELATED [chemidplus]
synonym: "(-)-epigallocatechol gallate" RELATED [chemidplus]
synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" RELATED IUPAC:NAME [iupac]
synonym: "3-O-galloyl-(-)-epigallocatechin" RELATED [chebi]
synonym: "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" RELATED [chebi]
synonym: "EGCG" RELATED [chemidplus]
synonym: "epigallocatechin 3-gallate" RELATED [kegg.compound]
synonym: "epigallocatechin 3-O-gallate" RELATED [chebi]
synonym: "epigallocatechin gallate" RELATED [chemidplus]
synonym: "L-epigallocatechin gallate" RELATED [chemidplus]
synonym: "NVP-XAA 723" RELATED [chemidplus]
xref: beilstein:3658838 {source="beilstein"}
xref: cas:989-51-5 {source="cas"}
xref: chemspider:58575 {source="chemspider"}
xref: hmdb:HMDB0003153 {source="hmdb"}
xref: kegg.compound:C09731 {source="kegg.compound"}
xref: knapsack:C00000958 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5661 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12030005 {source="lipidmaps"}
xref: patent:CN102600212 {source="patent"}
xref: patent:CN102763743 {source="patent"}
xref: patent:US2012309821 {source="patent"}
xref: pdb-ccd:KDH {source="pdb-ccd"}
xref: pubmed:12053219 {source="pubmed"}
xref: pubmed:12918062 {source="pubmed"}
xref: pubmed:14521154 {source="pubmed"}
xref: pubmed:14633667 {source="pubmed"}
xref: pubmed:15024383 {source="pubmed"}
xref: pubmed:15950188 {source="pubmed"}
xref: pubmed:17157668 {source="pubmed"}
xref: pubmed:18665171 {source="pubmed"}
xref: pubmed:18716169 {source="pubmed"}
xref: pubmed:19085685 {source="pubmed"}
xref: pubmed:19113837 {source="pubmed"}
xref: pubmed:19539611 {source="pubmed"}
xref: pubmed:19542563 {source="pubmed"}
xref: pubmed:19784588 {source="pubmed"}
xref: pubmed:19928918 {source="pubmed"}
xref: pubmed:20565072 {source="pubmed"}
xref: pubmed:21080642 {source="pubmed"}
xref: pubmed:21434603 {source="pubmed"}
xref: pubmed:21750208 {source="pubmed"}
xref: pubmed:22300765 {source="pubmed"}
xref: pubmed:22876177 {source="pubmed"}
xref: pubmed:23834676 {source="pubmed"}
xref: pubmed:31503486 {source="pubmed"}
xref: pubmed:31767902 {source="pubmed"}
xref: pubmed:32635637 {source="pubmed"}
xref: pubmed:33268646 {source="pubmed"}
xref: pubmed:33604623 {source="pubmed"}
xref: pubmed:34553787 {source="pubmed"}
xref: reaxys:67944 {source="reaxys"}
xref: wikipedia.en:Epigallocatechin_gallate {source="wikipedia.en"}
is_a: CHEBI:23053 ! catechin
is_a: CHEBI:26195 ! polyphenol
is_a: CHEBI:51149 ! xanthones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H18O11" xsd:string
property_value: chemrof:inchi_key_string "WMBWREPUVVBILR-WIYYLYMNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" xsd:string
property_value: chemrof:mass "458.375" xsd:decimal
property_value: chemrof:monoisotopic_mass "458.08491" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:4853
name: esculin
namespace: chebi_ontology
def: "A hydroxycoumarin that is the 6-<em>O</em>-β-<small>D</small>-glucoside of esculetin." []
subset: 3:STAR
synonym: "6,7-Dihydroxycoumarin 6-glucoside" RELATED [hmdb]
synonym: "6,7-Dihydroxycoumarin-6-O-glucoside" RELATED [chemidplus]
synonym: "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one" RELATED [chemidplus]
synonym: "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin" RELATED [chemidplus]
synonym: "7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "7-Hydroxy-6-glucosyloxy-2H-chromene" RELATED [chemidplus]
synonym: "Aesculin" RELATED [chemidplus]
synonym: "esculetin 6-beta-D-glucoside" RELATED [chebi]
synonym: "Esculetin 6-O-glucoside" RELATED [hmdb]
synonym: "Esculin" RELATED [kegg.compound]
synonym: "Esculoside" RELATED [kegg.compound]
xref: cas:531-75-9 {source="cas"}
xref: hmdb:HMDB0030820 {source="hmdb"}
xref: kegg.compound:C09264 {source="kegg.compound"}
xref: knapsack:C00002472 {source="knapsack"}
xref: metacyc.compound:14461 {source="metacyc.compound"}
xref: pubmed:22564167 {source="pubmed"}
xref: pubmed:23497098 {source="pubmed"}
xref: pubmed:23499166 {source="pubmed"}
xref: reaxys:95387 {source="reaxys"}
xref: wikipedia.en:Aesculin {source="wikipedia.en"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H16O9" xsd:string
property_value: chemrof:inchi_key_string "XHCADAYNFIFUHF-TVKJYDDYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1" xsd:string
property_value: chemrof:mass "340.284" xsd:decimal
property_value: chemrof:monoisotopic_mass "340.07943" xsd:decimal
property_value: chemrof:smiles_string "O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1" xsd:string

[Term]
id: CHEBI:48607
name: lithium chloride
namespace: chebi_ontology
def: "A metal chloride salt with a Li(+) counterion." []
subset: 3:STAR
synonym: "chlorure de lithium" RELATED [nist]
synonym: "cloruro de litio" RELATED [chebi]
synonym: "LiCl" RELATED [iupac]
synonym: "lithii chloridum" RELATED [chebi]
synonym: "lithium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "lithium chloride" RELATED IUPAC:NAME [iupac]
synonym: "Lithiumchlorid" RELATED [chebi]
xref: cas:7447-41-8 {source="cas"}
xref: pubmed:21301855 {source="pubmed"}
xref: pubmed:24398558 {source="pubmed"}
is_a: CHEBI:36093 ! inorganic chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cl.Li" xsd:string
property_value: chemrof:inchi_key_string "KWGKDLIKAYFUFQ-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClH.Li/h1H;/q;+1/p-1" xsd:string
property_value: chemrof:mass "42.394" xsd:decimal
property_value: chemrof:monoisotopic_mass "41.98486" xsd:decimal
property_value: chemrof:smiles_string "[Cl-].[Li+]" xsd:string

[Term]
id: CHEBI:48775
name: cadmium(2+)
namespace: chebi_ontology
alt_id: CHEBI:3290
alt_id: CHEBI:48773
subset: 3:STAR
synonym: "CADMIUM ION" RELATED [pdb-ccd]
synonym: "cadmium(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "cadmium(2+)" RELATED IUPAC:NAME [iupac]
synonym: "cadmium(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "cadmium(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "cadmium(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "cadmium(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "cadmium, ion (Cd2+)" RELATED [chemidplus]
synonym: "Cd(2+)" RELATED [uniprot_ft]
synonym: "Cd(2+)" RELATED [iupac]
synonym: "Cd2+" RELATED [kegg.compound]
xref: cas:22537-48-0 {source="cas"}
xref: gmelin:6851 {source="gmelin"}
xref: kegg.compound:C01413 {source="kegg.compound"}
xref: pdb-ccd:CD {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cd" xsd:string
property_value: chemrof:inchi_key_string "WLZRMCYVCSSEQC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Cd/q+2" xsd:string
property_value: chemrof:mass "112.412" xsd:decimal
property_value: chemrof:monoisotopic_mass "113.90227" xsd:decimal
property_value: chemrof:smiles_string "[Cd+2]" xsd:string

[Term]
id: CHEBI:48828
name: cobalt(2+)
namespace: chebi_ontology
alt_id: CHEBI:23337
alt_id: CHEBI:48827
subset: 3:STAR
synonym: "Co(2+)" RELATED [uniprot_ft]
synonym: "Co(II)" RELATED [kegg.compound]
synonym: "Co2+" RELATED [chebi]
synonym: "Co2+" RELATED [kegg.compound]
synonym: "COBALT (II) ION" RELATED [pdb-ccd]
synonym: "Cobalt(2+)" RELATED [kegg.compound]
synonym: "cobalt(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "cobalt(2+)" RELATED IUPAC:NAME [iupac]
synonym: "cobalt(2+) ion" EXACT [ChEBI]
synonym: "cobalt(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "cobalt(2+) ion" RELATED [chebi]
synonym: "cobalt(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "cobalt(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "cobalt(II) cation" EXACT [ChEBI]
synonym: "cobalt(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "cobalt(II) cation" RELATED [chebi]
synonym: "cobaltous ion" RELATED [chebi]
xref: cas:22541-53-3 {source="cas"}
xref: gmelin:6853 {source="gmelin"}
xref: kegg.compound:C00175 {source="kegg.compound"}
xref: pdb-ccd:CO {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Co" xsd:string
property_value: chemrof:inchi_key_string "XLJKHNWPARRRJB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Co/q+2" xsd:string
property_value: chemrof:mass "58.933" xsd:decimal
property_value: chemrof:monoisotopic_mass "58.9321" xsd:decimal
property_value: chemrof:smiles_string "[Co+2]" xsd:string

[Term]
id: CHEBI:49105
name: thiamine hydrochloride
namespace: chebi_ontology
def: "A hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid." []
subset: 3:STAR
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" RELATED IUPAC:NAME [iupac]
synonym: "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride" RELATED IUPAC:NAME [iupac]
synonym: "thiamin dichloride" RELATED [chemidplus]
synonym: "thiamin hydrochloride" RELATED [chemidplus]
synonym: "thiamine chloride hydrochloride" RELATED [chemidplus]
synonym: "thiamine dichloride" RELATED [chemidplus]
synonym: "thiamine HCl" RELATED [chemidplus]
synonym: "thiamine(2+) dichloride" RELATED [chemidplus]
synonym: "thiaminium chloride hydrochloride" RELATED [chemidplus]
synonym: "vitamin B1 hydrochloride" RELATED [chemidplus]
xref: agr:IND605711145 {source="agr"}
xref: agr:IND606057536 {source="agr"}
xref: beilstein:3642937 {source="beilstein"}
xref: beilstein:3851771 {source="beilstein"}
xref: cas:67-03-8 {source="cas"}
xref: chemspider:5967 {source="chemspider"}
xref: drugbank:DBSALT000205 {source="drugbank"}
xref: foodb.food:FDB008416 {source="foodb.food"}
xref: gmelin:31154 {source="gmelin"}
xref: gmelin:691133 {source="gmelin"}
xref: kegg.drug:D02094 {source="kegg.drug"}
xref: pubmed:11548854 {source="pubmed"}
xref: pubmed:12224421 {source="pubmed"}
xref: pubmed:21212548 {source="pubmed"}
xref: pubmed:22305197 {source="pubmed"}
xref: pubmed:24399744 {source="pubmed"}
xref: pubmed:25977858 {source="pubmed"}
xref: pubmed:26616989 {source="pubmed"}
xref: pubmed:27163892 {source="pubmed"}
xref: pubmed:28763984 {source="pubmed"}
xref: pubmed:28784494 {source="pubmed"}
xref: pubmed:30131156 {source="pubmed"}
xref: pubmed:31270735 {source="pubmed"}
xref: pubmed:31664290 {source="pubmed"}
xref: pubmed:32009117 {source="pubmed"}
xref: pubmed:32562525 {source="pubmed"}
xref: pubmed:32824791 {source="pubmed"}
xref: reaxys:17124533 {source="reaxys"}
is_a: CHEBI:26948 ! vitamin B1
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H17N4OS.Cl.HCl" xsd:string
property_value: chemrof:inchi_key_string "DPJRMOMPQZCRJU-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1" xsd:string
property_value: chemrof:mass "337.276" xsd:decimal
property_value: chemrof:monoisotopic_mass "336.05784" xsd:decimal
property_value: chemrof:smiles_string "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]" xsd:string

[Term]
id: CHEBI:4917
name: eugenol
namespace: chebi_ontology
def: "A phenylpropanoid formally derived from guaiacol with an allyl chain substituted <em>para</em> to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis." []
subset: 3:STAR
synonym: "1,3,4-Eugenol" RELATED [nist]
synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [chebi]
synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [chebi]
synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [chemidplus]
synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [chemidplus]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [chemidplus]
synonym: "2-Hydroxy-5-allylanisole" RELATED [nist]
synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [chemidplus]
synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [chemidplus]
synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [chebi]
synonym: "2-Methoxy-4-(2-propenyl)phenol" RELATED [hmdb]
synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" RELATED IUPAC:NAME [iupac]
synonym: "2-Methoxy-4-allylphenol" RELATED [chemidplus]
synonym: "2-methoxy-4-prop-2-enyl-phenol" RELATED [pdb-ccd]
synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [chemidplus]
synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [chemidplus]
synonym: "4-Allyl-2-methoxyphenol" RELATED [hmdb]
synonym: "4-allyl-2-methoxyphenol" RELATED [iupac]
synonym: "4-Allylcatechol-2-methyl ether" RELATED [nist]
synonym: "4-Allylguaiacol" RELATED [chemidplus]
synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [chemidplus]
synonym: "Allylguaiacol" RELATED [chemidplus]
synonym: "Caryophyllic acid" RELATED [chemidplus]
synonym: "Eugenic acid" RELATED [chemidplus]
synonym: "Eugenol" RELATED [kegg.compound]
synonym: "eugenol" RELATED [uniprot_ft]
synonym: "p-Allylguaiacol" RELATED [chemidplus]
synonym: "p-Eugenol" RELATED [chemidplus]
xref: bpdb:2008 {source="bpdb"}
xref: cas:97-53-0 {source="cas"}
xref: chemspider:13876103 {source="chemspider"}
xref: drugcentral:4648 {source="drugcentral"}
xref: foodb.food:FDB012171 {source="foodb.food"}
xref: hmdb:HMDB0005809 {source="hmdb"}
xref: kegg.compound:C10453 {source="kegg.compound"}
xref: kegg.drug:D04117 {source="kegg.drug"}
xref: knapsack:C00000619 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2720 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-6481 {source="metacyc.compound"}
xref: pdb-ccd:EOL {source="pdb-ccd"}
xref: pubmed:11033063 {source="pubmed"}
xref: pubmed:11806158 {source="pubmed"}
xref: pubmed:14745850 {source="pubmed"}
xref: pubmed:15574415 {source="pubmed"}
xref: pubmed:18218839 {source="pubmed"}
xref: pubmed:20809147 {source="pubmed"}
xref: pubmed:22075131 {source="pubmed"}
xref: pubmed:22923067 {source="pubmed"}
xref: pubmed:23181601 {source="pubmed"}
xref: pubmed:23261812 {source="pubmed"}
xref: pubmed:23264268 {source="pubmed"}
xref: pubmed:2329164 {source="pubmed"}
xref: pubmed:23313798 {source="pubmed"}
xref: pubmed:23325490 {source="pubmed"}
xref: pubmed:23422484 {source="pubmed"}
xref: pubmed:23422489 {source="pubmed"}
xref: pubmed:23444040 {source="pubmed"}
xref: pubmed:23594212 {source="pubmed"}
xref: pubmed:23666640 {source="pubmed"}
xref: pubmed:23677922 {source="pubmed"}
xref: pubmed:23707945 {source="pubmed"}
xref: pubmed:23768603 {source="pubmed"}
xref: pubmed:23768604 {source="pubmed"}
xref: pubmed:23791894 {source="pubmed"}
xref: pubmed:23837051 {source="pubmed"}
xref: pubmed:23841789 {source="pubmed"}
xref: pubmed:23852671 {source="pubmed"}
xref: pubmed:28044068 {source="pubmed"}
xref: pubmed:29079364 {source="pubmed"}
xref: pubmed:32737935 {source="pubmed"}
xref: pubmed:33291666 {source="pubmed"}
xref: pubmed:33916044 {source="pubmed"}
xref: pubmed:8596779 {source="pubmed"}
xref: pubmed:9084914 {source="pubmed"}
xref: reaxys:1366759 {source="reaxys"}
xref: wikipedia.en:Eugenol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H12O2" xsd:string
property_value: chemrof:inchi_key_string "RRAFCDWBNXTKKO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" xsd:string
property_value: chemrof:mass "164.204" xsd:decimal
property_value: chemrof:monoisotopic_mass "164.08373" xsd:decimal
property_value: chemrof:smiles_string "C=CCc1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:4932
name: eupatilin
namespace: chebi_ontology
alt_id: CHEBI:65882
def: "A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from <em>Citrus reticulata</em> and <em>Salvia tomentosa</em>, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities." []
subset: 3:STAR
synonym: "2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,7-dihydroxy-3',4',6-trimethoxyflavone" RELATED [chebi]
synonym: "Eupatilin" RELATED [kegg.compound]
xref: cas:22368-21-4 {source="cas"}
xref: kegg.compound:C10040 {source="kegg.compound"}
xref: knapsack:C00003845 {source="knapsack"}
xref: pubmed:17404061 {source="pubmed"}
xref: pubmed:19663482 {source="pubmed"}
xref: pubmed:23118554 {source="pubmed"}
xref: pubmed:23292941 {source="pubmed"}
xref: pubmed:856983 {source="pubmed"}
xref: reaxys:1354453 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O7" xsd:string
property_value: chemrof:inchi_key_string "DRRWBCNQOKKKOL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3" xsd:string
property_value: chemrof:mass "344.319" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.0896" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC" xsd:string

[Term]
id: CHEBI:49414
name: molybdenum(4+)
namespace: chebi_ontology
alt_id: CHEBI:30509
alt_id: CHEBI:49409
subset: 3:STAR
synonym: "Mo(4+)" RELATED [iupac]
synonym: "molybdenum(4+)" EXACT IUPAC:NAME [IUPAC]
synonym: "molybdenum(4+)" RELATED IUPAC:NAME [iupac]
synonym: "molybdenum(4+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "molybdenum(4+) ion" RELATED IUPAC:NAME [iupac]
synonym: "molybdenum(IV) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "molybdenum(IV) cation" RELATED IUPAC:NAME [iupac]
synonym: "MOLYBDENUM(IV) ION" RELATED [pdb-ccd]
synonym: "Molybdenum, ion (Mo4+)" RELATED [chemidplus]
xref: cas:21175-08-6 {source="cas"}
xref: gmelin:54125 {source="gmelin"}
xref: pdb-ccd:4MO {source="pdb-ccd"}
is_a: CDNO:0000028 ! dietary molybdenum
property_value: chemrof:charge "4" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mo" xsd:string
property_value: chemrof:inchi_key_string "ZIKKVZAYJJZBGE-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mo/q+4" xsd:string
property_value: chemrof:mass "95.94" xsd:decimal
property_value: chemrof:monoisotopic_mass "97.90321" xsd:decimal
property_value: chemrof:smiles_string "[Mo+4]" xsd:string

[Term]
id: CHEBI:49446
name: molybdenum(6+)
namespace: chebi_ontology
alt_id: CHEBI:30510
alt_id: CHEBI:49445
subset: 3:STAR
synonym: "Mo(6+)" RELATED [uniprot_ft]
synonym: "Mo(6+)" RELATED [iupac]
synonym: "molybdenum(6+)" RELATED [iupac]
synonym: "molybdenum(6+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "molybdenum(6+) ion" RELATED IUPAC:NAME [iupac]
synonym: "molybdenum(VI) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "molybdenum(VI) cation" RELATED IUPAC:NAME [iupac]
synonym: "MOLYBDENUM(VI) ION" RELATED [pdb-ccd]
synonym: "Molybdenum, ion (Mo(6+))" RELATED [chemidplus]
xref: cas:16065-87-5 {source="cas"}
xref: gmelin:8440 {source="gmelin"}
xref: pdb-ccd:6MO {source="pdb-ccd"}
is_a: CDNO:0000028 ! dietary molybdenum
property_value: chemrof:charge "6" xsd:integer
property_value: chemrof:generalized_empirical_formula "Mo" xsd:string
property_value: chemrof:inchi_key_string "HCNGUXXTNNIKCQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Mo/q+6" xsd:string
property_value: chemrof:mass "95.94" xsd:decimal
property_value: chemrof:monoisotopic_mass "97.90211" xsd:decimal
property_value: chemrof:smiles_string "[Mo+6]" xsd:string

[Term]
id: CHEBI:49470
name: aluminium(3+)
namespace: chebi_ontology
alt_id: CHEBI:29106
alt_id: CHEBI:49469
def: "An aluminium cation that has a charge of +3." []
subset: 3:STAR
synonym: "Al(3+)" RELATED [iupac]
synonym: "aluminium ion" RELATED [chebi]
synonym: "aluminium(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "aluminium(3+)" RELATED IUPAC:NAME [iupac]
synonym: "aluminium(3+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "aluminium(3+) ion" RELATED IUPAC:NAME [iupac]
synonym: "aluminium(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "aluminium(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "ALUMINUM ION" RELATED [pdb-ccd]
xref: gmelin:15989 {source="gmelin"}
xref: pdb-ccd:AL {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "Al" xsd:string
property_value: chemrof:inchi_key_string "REDXJYDRNCIFBQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Al/q+3" xsd:string
property_value: chemrof:mass "26.982" xsd:decimal
property_value: chemrof:monoisotopic_mass "26.97989" xsd:decimal
property_value: chemrof:smiles_string "[Al+3]" xsd:string

[Term]
id: CHEBI:49547
name: caesium(1+)
namespace: chebi_ontology
alt_id: CHEBI:33126
alt_id: CHEBI:49546
subset: 3:STAR
synonym: "caesium" EXACT [IUPAC]
synonym: "caesium" RELATED [iupac]
synonym: "caesium(1+)" EXACT IUPAC:NAME [IUPAC]
synonym: "caesium(1+)" RELATED IUPAC:NAME [iupac]
synonym: "cesium cation" RELATED [nist]
synonym: "CESIUM ION" RELATED [pdb-ccd]
synonym: "cesium(1+)" RELATED [chebi]
synonym: "Cs(+)" RELATED [iupac]
synonym: "Cs(+)" RELATED [uniprot_ft]
xref: cas:18459-37-5 {source="cas"}
xref: gmelin:15188 {source="gmelin"}
xref: pdb-ccd:CS {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Cs" xsd:string
property_value: chemrof:inchi_key_string "NCMHKCKGHRPLCM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Cs/q+1" xsd:string
property_value: chemrof:mass "132.905" xsd:decimal
property_value: chemrof:monoisotopic_mass "132.9049" xsd:decimal
property_value: chemrof:smiles_string "[Cs+]" xsd:string

[Term]
id: CHEBI:49713
name: lithium(1+)
namespace: chebi_ontology
alt_id: CHEBI:30143
alt_id: CHEBI:49711
subset: 3:STAR
synonym: "Li(+)" RELATED [uniprot_ft]
synonym: "Li(+)" RELATED [iupac]
synonym: "lithium cation" RELATED [nist]
synonym: "LITHIUM ION" RELATED [pdb-ccd]
synonym: "lithium(1+)" EXACT IUPAC:NAME [IUPAC]
synonym: "lithium(1+)" RELATED IUPAC:NAME [iupac]
synonym: "lithium(1+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "lithium(1+) ion" RELATED IUPAC:NAME [iupac]
synonym: "lithium(I) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "lithium(I) cation" RELATED IUPAC:NAME [iupac]
synonym: "lithium, ion" RELATED [nist]
synonym: "Lithium, ion (Li1+)" RELATED [chemidplus]
xref: cas:17341-24-1 {source="cas"}
xref: drugbank:DB01356 {source="drugbank"}
xref: gmelin:15205 {source="gmelin"}
xref: pdb-ccd:LI {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Li" xsd:string
property_value: chemrof:inchi_key_string "HBBGRARXTFLTSG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Li/q+1" xsd:string
property_value: chemrof:mass "6.941" xsd:decimal
property_value: chemrof:monoisotopic_mass "7.01545" xsd:decimal
property_value: chemrof:smiles_string "[Li+]" xsd:string

[Term]
id: CHEBI:49786
name: nickel(2+)
namespace: chebi_ontology
alt_id: CHEBI:25517
alt_id: CHEBI:49785
def: "A nickel cation in which the nickel carries a double positive charge." []
subset: 3:STAR
synonym: "Ni(2+)" RELATED [uniprot_ft]
synonym: "Ni(2+)" RELATED [iupac]
synonym: "Ni2+" RELATED [kegg.compound]
synonym: "NICKEL (II) ION" RELATED [pdb-ccd]
synonym: "nickel(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "nickel(2+)" RELATED IUPAC:NAME [iupac]
synonym: "nickel(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "nickel(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "nickel(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "nickel(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "Nickel, ion (Ni2+)" RELATED [chemidplus]
synonym: "nickelous ion" RELATED [chebi]
xref: cas:14701-22-5 {source="cas"}
xref: gmelin:6859 {source="gmelin"}
xref: pdb-ccd:NI {source="pdb-ccd"}
xref: pubmed:20456924 {source="pubmed"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Ni" xsd:string
property_value: chemrof:inchi_key_string "VEQPNABPJHWNSG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Ni/q+2" xsd:string
property_value: chemrof:mass "58.693" xsd:decimal
property_value: chemrof:monoisotopic_mass "57.93424" xsd:decimal
property_value: chemrof:smiles_string "[Ni+2]" xsd:string

[Term]
id: CHEBI:49807
name: lead(2+)
namespace: chebi_ontology
alt_id: CHEBI:30179
alt_id: CHEBI:49804
subset: 3:STAR
synonym: "lead (II) ion" RELATED [pdb-ccd]
synonym: "lead dication" RELATED [chebi]
synonym: "lead ion (Pb2+)" RELATED [hmdb]
synonym: "lead ion(2+)" RELATED [chebi]
synonym: "lead(2+)" EXACT IUPAC:NAME [IUPAC]
synonym: "lead(2+)" RELATED IUPAC:NAME [iupac]
synonym: "lead(2+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "lead(2+) ion" RELATED IUPAC:NAME [iupac]
synonym: "lead(II) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "lead(II) cation" RELATED IUPAC:NAME [iupac]
synonym: "lead(II) ion" RELATED [chebi]
synonym: "Lead, ion (Pb2+)" RELATED [chemidplus]
synonym: "Pb" RELATED [kegg.compound]
synonym: "Pb(2+)" RELATED [iupac]
synonym: "Pb(2+)" RELATED [uniprot_ft]
synonym: "Pb2+" RELATED [kegg.compound]
synonym: "plumbous ion" RELATED [chebi]
xref: cas:14280-50-3 {source="cas"}
xref: gmelin:6861 {source="gmelin"}
xref: hmdb:HMDB0004628 {source="hmdb"}
xref: kegg.compound:C06696 {source="kegg.compound"}
xref: pdb-ccd:PB {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Pb" xsd:string
property_value: chemrof:inchi_key_string "RVPVRDXYQKGNMQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Pb/q+2" xsd:string
property_value: chemrof:mass "207.2" xsd:decimal
property_value: chemrof:monoisotopic_mass "207.97555" xsd:decimal
property_value: chemrof:smiles_string "[Pb+2]" xsd:string

[Term]
id: CHEBI:49847
name: rubidium(1+)
namespace: chebi_ontology
alt_id: CHEBI:33495
alt_id: CHEBI:49846
subset: 3:STAR
synonym: "Rb(+)" RELATED [iupac]
synonym: "Rb(+)" RELATED [uniprot_ft]
synonym: "Rb+" RELATED [kegg.compound]
synonym: "rubidium cation" EXACT IUPAC:NAME [IUPAC]
synonym: "rubidium cation" RELATED IUPAC:NAME [iupac]
synonym: "RUBIDIUM ION" RELATED [pdb-ccd]
synonym: "rubidium(1+)" EXACT IUPAC:NAME [IUPAC]
synonym: "rubidium(1+)" RELATED IUPAC:NAME [iupac]
synonym: "rubidium(1+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "rubidium(1+) ion" RELATED IUPAC:NAME [iupac]
synonym: "rubidium(I) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "rubidium(I) cation" RELATED IUPAC:NAME [iupac]
xref: cas:22537-38-8 {source="cas"}
xref: gmelin:15208 {source="gmelin"}
xref: kegg.compound:C17061 {source="kegg.compound"}
xref: pdb-ccd:RB {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "Rb" xsd:string
property_value: chemrof:inchi_key_string "NCCSSGKUIKYAJD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Rb/q+1" xsd:string
property_value: chemrof:mass "85.468" xsd:decimal
property_value: chemrof:monoisotopic_mass "84.91124" xsd:decimal
property_value: chemrof:smiles_string "[Rb+]" xsd:string

[Term]
id: CHEBI:49867
name: antimony(3+)
namespace: chebi_ontology
alt_id: CHEBI:30302
alt_id: CHEBI:49866
subset: 3:STAR
synonym: "ANTIMONY (III) ION" RELATED [pdb-ccd]
synonym: "antimony(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "antimony(3+)" RELATED IUPAC:NAME [iupac]
synonym: "antimony(3+) ion" EXACT IUPAC:NAME [IUPAC]
synonym: "antimony(3+) ion" RELATED IUPAC:NAME [iupac]
synonym: "antimony(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "antimony(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "Antimony, ion (Sb(3+))" RELATED [chemidplus]
synonym: "Sb(3+)" RELATED [iupac]
xref: cas:23713-48-6 {source="cas"}
xref: gmelin:40127 {source="gmelin"}
xref: pdb-ccd:SB {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "Sb" xsd:string
property_value: chemrof:inchi_key_string "FAWGZAFXDJGWBB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Sb/q+3" xsd:string
property_value: chemrof:mass "121.76" xsd:decimal
property_value: chemrof:monoisotopic_mass "120.90216" xsd:decimal
property_value: chemrof:smiles_string "[Sb+3]" xsd:string

[Term]
id: CHEBI:50128
name: biflavonoid
namespace: chebi_ontology
def: "A flavonoid oligomer that is obtained by the oxidative coupling of at least two units of aryl-substituted benzopyran rings or its substituted derivatives, resulting in the two ring systems being joined together by a single atom or bond." []
subset: 3:STAR
synonym: "biflavonoids" RELATED [chebi]
synonym: "diflavonoid" RELATED [chebi]
synonym: "diflavonoids" RELATED [chebi]
xref: wikipedia.en:Biflavonoid {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:50202
name: naringenin
namespace: chebi_ontology
def: "A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
xref: beilstein:280888 {source="beilstein"}
xref: lincs.smallmolecule:LSM-1927 {source="lincs.smallmolecule"}
xref: metacyc.compound:Naringenin {source="metacyc.compound"}
is_a: CHEBI:24697 ! hydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O5" xsd:string
property_value: chemrof:inchi_key_string "FTVWIRXFELQLPI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" xsd:string
property_value: chemrof:mass "272.256" xsd:decimal
property_value: chemrof:monoisotopic_mass "272.06847" xsd:decimal
property_value: chemrof:smiles_string "O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21" xsd:string

[Term]
id: CHEBI:50205
name: 3,4-dihydroxybenzaldehyde
is_a: CHEBI:33570 ! benzenediols

[Term]
id: CHEBI:50207
name: sophoraflavanone B
namespace: chebi_ontology
def: "A trihydroxyflavanone that is (<i>S</i>)-naringenin having a prenyl group at position 8." []
subset: 3:STAR
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [iubmb]
synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [iubmb]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(S)-8-dimethylallylnaringenin" RELATED [chebi]
synonym: "8-Prenylnaringenin" RELATED [kegg.compound]
synonym: "8-prenylnaringenin" RELATED [chebi]
synonym: "Flavaprenin" RELATED [kegg.compound]
synonym: "sophoraflavanone B" RELATED [uniprot_ft]
xref: kegg.compound:C18023 {source="kegg.compound"}
xref: lipidmaps:LMPK12140279 {source="lipidmaps"}
xref: metacyc.compound:CPD-9440 {source="metacyc.compound"}
xref: pubmed:22766195 {source="pubmed"}
xref: pubmed:22933043 {source="pubmed"}
xref: reaxys:5611472 {source="reaxys"}
xref: wikipedia.en:Sophoraflavanone_B {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O5" xsd:string
property_value: chemrof:inchi_key_string "LPEPZZAVFJPLNZ-SFHVURJKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" xsd:string
property_value: chemrof:mass "340.375" xsd:decimal
property_value: chemrof:monoisotopic_mass "340.13107" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O" xsd:string

[Term]
id: CHEBI:50211
name: retinol
namespace: chebi_ontology
alt_id: CHEBI:15037
alt_id: CHEBI:26538
def: "A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified)." []
subset: 3:STAR
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED IUPAC:NAME [iupac]
synonym: "retinol" RELATED [uniprot_ft]
xref: lincs.smallmolecule:LSM-5317 {source="lincs.smallmolecule"}
xref: metacyc.compound:Retinols {source="metacyc.compound"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H30O" xsd:string
property_value: chemrof:inchi_key_string "FPIPGXGPPPQFEQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" xsd:string
property_value: chemrof:mass "286.459" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.22967" xsd:decimal
property_value: chemrof:smiles_string "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO" xsd:string

[Term]
id: CHEBI:50371
name: (R)-rosmarinic acid
namespace: chebi_ontology
def: "A stereoisomer of rosmarinic acid having (<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid" RELATED [chebi]
synonym: "Rosmarinic acid" RELATED [kegg.compound]
xref: cas:20283-92-5 {source="cas"}
xref: hmdb:HMDB0003572 {source="hmdb"}
xref: kegg.compound:C01850 {source="kegg.compound"}
xref: knapsack:C00002770 {source="knapsack"}
xref: metacyc.compound:CPD-6981 {source="metacyc.compound"}
xref: patent:WO2008032212 {source="patent"}
xref: patent:WO2008072941 {source="patent"}
xref: patent:WO2010074764 {source="patent"}
xref: pdb-ccd:ROA {source="pdb-ccd"}
xref: pubmed:21503726 {source="pubmed"}
xref: pubmed:22169194 {source="pubmed"}
xref: pubmed:22306517 {source="pubmed"}
xref: pubmed:22438661 {source="pubmed"}
xref: pubmed:22439433 {source="pubmed"}
xref: pubmed:22506394 {source="pubmed"}
xref: pubmed:22706150 {source="pubmed"}
xref: pubmed:22718679 {source="pubmed"}
xref: pubmed:23016274 {source="pubmed"}
xref: pubmed:23092164 {source="pubmed"}
xref: pubmed:23116643 {source="pubmed"}
xref: reaxys:2227587 {source="reaxys"}
xref: wikipedia.en:Rosmarinic_acid {source="wikipedia.en"}
is_a: CHEBI:17226 ! rosmarinic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H16O8" xsd:string
property_value: chemrof:inchi_key_string "DOUMFZQKYFQNTF-WUTVXBCWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1" xsd:string
property_value: chemrof:mass "360.318" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.08452" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:50394
name: organic potassium salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "organic potassium salts" RELATED [chebi]
is_a: CDNO:0000019 ! dietary potassium

[Term]
id: CHEBI:50399
is_a: CHEBI:38755 ! hydroxyisoflavone

[Term]
id: CHEBI:5054
name: Fibrin
namespace: chebi_ontology
comment: Further classification will be integrated for this class
subset: 2:STAR
synonym: "Fibrin" RELATED [kegg.compound]
xref: cas:9001-31-4 {source="cas"}
xref: kegg.compound:C00290 {source="kegg.compound"}
is_a: CHEBI:36080 ! protein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H11N3O2" xsd:string
property_value: chemrof:inchi_key_string "BWGVNKXGVNDBDI-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)" xsd:string
property_value: chemrof:mass "145.162" xsd:decimal
property_value: chemrof:monoisotopic_mass "145.08513" xsd:decimal
property_value: chemrof:smiles_string "CNC(=O)CNC(=O)CN" xsd:string

[Term]
id: CHEBI:50699
name: oligosaccharide
namespace: chebi_ontology
alt_id: CHEBI:25679
alt_id: CHEBI:35319
alt_id: CHEBI:7758
def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." []
subset: 3:STAR
synonym: "O-glycosylglycoside" RELATED [chebi]
synonym: "O-glycosylglycosides" RELATED [chebi]
synonym: "oligosacarido" RELATED [chebi]
synonym: "oligosacaridos" RELATED [iupac]
synonym: "Oligosaccharide" RELATED [kegg.compound]
synonym: "oligosaccharides" EXACT IUPAC:NAME [IUPAC]
synonym: "oligosaccharides" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C00930 {source="kegg.compound"}
is_a: CHEBI:16646 ! carbohydrate

[Term]
id: CHEBI:5070
name: flavanone
namespace: chebi_ontology
def: "The simplest member of the class of  flavanones  that consists of flavan bearing an oxo substituent at position 4." []
subset: 3:STAR
synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2,3-Dihydroflavone" RELATED [kegg.compound]
synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "2-phenyl-4-chromanone" RELATED [nist]
synonym: "2-phenylchroman-4-one" RELATED [chebi]
synonym: "Flavanone" RELATED [kegg.compound]
synonym: "flavanone" RELATED [uniprot_ft]
xref: beilstein:183227 {source="beilstein"}
xref: cas:487-26-3 {source="cas"}
xref: kegg.compound:C00766 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-1283 {source="lincs.smallmolecule"}
xref: metacyc.compound:FLAVANONES {source="metacyc.compound"}
xref: reaxys:85290 {source="reaxys"}
is_a: CHEBI:38672 ! flavans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O2" xsd:string
property_value: chemrof:inchi_key_string "ZONYXWQDUYMKFB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" xsd:string
property_value: chemrof:mass "224.259" xsd:decimal
property_value: chemrof:monoisotopic_mass "224.08373" xsd:decimal
property_value: chemrof:smiles_string "O=C1CC(c2ccccc2)Oc2ccccc21" xsd:string

[Term]
id: CHEBI:50753
name: isoflavonoid
namespace: chebi_ontology
def: "Any 1-benzopyran with an aryl substituent at position 3. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." []
subset: 3:STAR
synonym: "3-aryl-1-benzopyran" RELATED [chebi]
synonym: "3-aryl-1-benzopyrans" RELATED [chebi]
synonym: "isoflavonoids" RELATED [chebi]
xref: metacyc.compound:Isoflavonoids {source="metacyc.compound"}
xref: wikipedia.en:Isoflavonoid {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:5087
name: Flavoxanthin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Flavoxanthin" RELATED [kegg.compound]
xref: cas:512-29-8 {source="cas"}
xref: kegg.compound:C08594 {source="kegg.compound"}
xref: knapsack:C00003772 {source="knapsack"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O3" xsd:string
property_value: chemrof:inchi_key_string "JRHJXXLCNATYLS-NGZWBNMCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1" xsd:string
property_value: chemrof:mass "584.885" xsd:decimal
property_value: chemrof:monoisotopic_mass "584.42295" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1(/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1" xsd:string

[Term]
id: CHEBI:50985
name: sodium borohydride
namespace: chebi_ontology
subset: 3:STAR
synonym: "borohydrure de sodium" RELATED [chemidplus]
synonym: "NaBH4" RELATED [nist]
synonym: "sodium tetrahydridoborate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium tetrahydridoborate" RELATED IUPAC:NAME [iupac]
synonym: "sodium tetrahydridoborate(1-)" RELATED [chemidplus]
synonym: "sodium tetrahydroborate" RELATED [nist]
synonym: "sodium tetrahydroborate(1-)" RELATED [nist]
xref: cas:16940-66-2 {source="cas"}
xref: gmelin:23167 {source="gmelin"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "H4B.Na" xsd:string
property_value: chemrof:inchi_key_string "YOQDYZUWIQVZSF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/BH4.Na/h1H4;/q-1;+1" xsd:string
property_value: chemrof:mass "37.834" xsd:decimal
property_value: chemrof:monoisotopic_mass "38.03037" xsd:decimal
property_value: chemrof:smiles_string "[H][B-]([H])([H])[H].[Na+]" xsd:string

[Term]
id: CHEBI:51031
name: organic calcium salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "organic calcium salts" RELATED [chebi]
is_a: CDNO:0000015 ! dietary calcium

[Term]
id: CHEBI:51084
name: inorganic nitrate salt
namespace: chebi_ontology
subset: 3:STAR
synonym: "inorganic nitrate salts" RELATED [chebi]
synonym: "inorganic nitrates" RELATED [chebi]
is_a: CHEBI:24866 ! salt

[Term]
id: CHEBI:51149
name: xanthones
namespace: chebi_ontology
def: "Any member of the class of  xanthenes based on a xanthone skeleton." []
subset: 3:STAR
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:5180
name: Fucofuroeckol B
namespace: chebi_ontology
subset: 2:STAR
synonym: "Fucofuroeckol B" RELATED [kegg.compound]
xref: kegg.compound:C10226 {source="kegg.compound"}
xref: knapsack:C00002922 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H14O11" xsd:string
property_value: chemrof:inchi_key_string "RGNBIKVVGUORSW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H" xsd:string
property_value: chemrof:mass "478.365" xsd:decimal
property_value: chemrof:monoisotopic_mass "478.05361" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc4oc5cc(O)cc(O)c5c4c2O)O3)c1" xsd:string

[Term]
id: CHEBI:5186
name: fucoxanthin
namespace: chebi_ontology
alt_id: CHEBI:67925
def: "An epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties." []
subset: 3:STAR
synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [iubmb]
synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [chemidplus]
synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" RELATED IUPAC:NAME [iupac]
synonym: "Fucoxanthin" RELATED [kegg.compound]
xref: cas:3351-86-8 {source="cas"}
xref: kegg.compound:C08596 {source="kegg.compound"}
xref: knapsack:C00003773 {source="knapsack"}
xref: lipidmaps:LMPR01070300 {source="lipidmaps"}
xref: pubmed:16786166 {source="pubmed"}
xref: pubmed:17436581 {source="pubmed"}
xref: pubmed:18230364 {source="pubmed"}
xref: pubmed:19264501 {source="pubmed"}
xref: pubmed:19797858 {source="pubmed"}
xref: pubmed:27283644 {source="pubmed"}
xref: pubmed:27399729 {source="pubmed"}
xref: pubmed:27430384 {source="pubmed"}
xref: pubmed:27455130 {source="pubmed"}
xref: pubmed:27590588 {source="pubmed"}
xref: pubmed:27785684 {source="pubmed"}
xref: pubmed:27914891 {source="pubmed"}
xref: pubmed:27960297 {source="pubmed"}
xref: pubmed:28070550 {source="pubmed"}
xref: pubmed:28212270 {source="pubmed"}
xref: pubmed:28373414 {source="pubmed"}
xref: pubmed:28382818 {source="pubmed"}
xref: pubmed:28387741 {source="pubmed"}
xref: pubmed:28389351 {source="pubmed"}
xref: pubmed:28429775 {source="pubmed"}
xref: pubmed:28469544 {source="pubmed"}
xref: pubmed:28478680 {source="pubmed"}
xref: pubmed:28642129 {source="pubmed"}
xref: pubmed:28850007 {source="pubmed"}
xref: pubmed:28865626 {source="pubmed"}
xref: pubmed:28928905 {source="pubmed"}
xref: reaxys:6580822 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H58O6" xsd:string
property_value: chemrof:inchi_key_string "SJWWTRQNNRNTPU-XJUZQKKNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" xsd:string
property_value: chemrof:mass "658.92" xsd:decimal
property_value: chemrof:monoisotopic_mass "658.42334" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=C=C1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" xsd:string

[Term]
id: CHEBI:51867
name: methyl ketone
namespace: chebi_ontology
def: "A ketone of formula RC(=O)CH<small><sub>3</sub></small> (R ≠ H)." []
subset: 3:STAR
synonym: "methyl ketones" RELATED [chebi]
synonym: "phenolic ketone" RELATED []
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:52221
name: isothiocyanate
namespace: chebi_ontology
alt_id: CHEBI:183101
alt_id: CHEBI:24927
alt_id: CHEBI:24929
def: "An organosulfur compound with the general formula R‒N=C=S." []
subset: 3:STAR
synonym: "an isothiocyanate" RELATED [uniprot_ft]
synonym: "isothiocyanates" RELATED [chebi]
xref: metacyc.compound:ISOTHIOCYANATES {source="metacyc.compound"}
xref: pubmed:21783213 {source="pubmed"}
xref: wikipedia.en:Isothiocyanate {source="wikipedia.en"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CNSR" xsd:string
property_value: chemrof:mass "58.084" xsd:decimal
property_value: chemrof:monoisotopic_mass "57.97515" xsd:decimal
property_value: chemrof:smiles_string "*N=C=S" xsd:string

[Term]
id: CHEBI:52476
name: sodium phenolate
namespace: chebi_ontology
subset: 3:STAR
synonym: "Sodium carbolate" RELATED [chemidplus]
synonym: "Sodium phenate" RELATED [chemidplus]
synonym: "sodium phenolate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium phenolate" RELATED IUPAC:NAME [iupac]
synonym: "Sodium phenoxide" RELATED [chemidplus]
xref: beilstein:3597300 {source="beilstein"}
xref: cas:139-02-6 {source="cas"}
xref: kegg.drug:D05455 {source="kegg.drug"}
is_a: CHEBI:38700 ! organic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H5O.Na" xsd:string
property_value: chemrof:inchi_key_string "NESLWCLHZZISNB-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1" xsd:string
property_value: chemrof:mass "116.095" xsd:decimal
property_value: chemrof:monoisotopic_mass "116.02381" xsd:decimal
property_value: chemrof:smiles_string "[Na+].[O-]c1ccccc1" xsd:string

[Term]
id: CHEBI:5262
name: galangin
namespace: chebi_ontology
def: "A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells." []
subset: 3:STAR
synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" RELATED [chemidplus]
synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3,5,7-Trihydroxyflavone" RELATED [kegg.compound]
synonym: "3,5,7-triOH-flavone" RELATED [iuphar]
synonym: "Galangin" RELATED [kegg.compound]
synonym: "norizalpinin" RELATED [iuphar]
synonym: "teptochrysin" RELATED [chebi]
xref: cas:548-83-4 {source="cas"}
xref: hmdb:HMDB0029521 {source="hmdb"}
xref: kegg.compound:C10044 {source="kegg.compound"}
xref: knapsack:C00004533 {source="knapsack"}
xref: lipidmaps:LMPK12111653 {source="lipidmaps"}
xref: metacyc.compound:CPD-13502 {source="metacyc.compound"}
xref: patent:CN101810812 {source="patent"}
xref: patent:KR20090124397 {source="patent"}
xref: pubmed:22887049 {source="pubmed"}
xref: pubmed:22908567 {source="pubmed"}
xref: pubmed:22985747 {source="pubmed"}
xref: pubmed:23143152 {source="pubmed"}
xref: pubmed:23363068 {source="pubmed"}
xref: pubmed:28166217 {source="pubmed"}
xref: reaxys:272179 {source="reaxys"}
xref: wikipedia.en:Galangin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O5" xsd:string
property_value: chemrof:inchi_key_string "VCCRNZQBSJXYJD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H" xsd:string
property_value: chemrof:mass "270.24" xsd:decimal
property_value: chemrof:monoisotopic_mass "270.05282" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:5263
name: galangin 3,5,7-trimethyl ether
is_a: CHEBI:42491 ! flavone

[Term]
id: CHEBI:5325
name: gentisyl alcohol
namespace: chebi_ontology
def: "An aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5." []
subset: 3:STAR
synonym: "2,5-dihydroxybenzyl alcohol" RELATED [kegg.compound]
synonym: "2-(hydroxymethyl)-1,4-benzenediol" RELATED [chemidplus]
synonym: "2-(hydroxymethyl)benzene-1,4-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(hydroxymethyl)benzene-1,4-diol" RELATED IUPAC:NAME [iupac]
synonym: "3,6-dihydroxybenzyl alcohol" RELATED [chemidplus]
synonym: "gentisin alcohol" RELATED [chebi]
synonym: "gentisyl alcohol" RELATED [uniprot_ft]
synonym: "salirepol" RELATED [chebi]
xref: cas:495-08-9 {source="cas"}
xref: kegg.compound:C10792 {source="kegg.compound"}
xref: knapsack:C00002649 {source="knapsack"}
xref: metacyc.compound:CPD-16721 {source="metacyc.compound"}
xref: pubmed:12948827 {source="pubmed"}
xref: pubmed:22297222 {source="pubmed"}
xref: pubmed:27288000 {source="pubmed"}
xref: pubmed:29570271 {source="pubmed"}
xref: pubmed:30680886 {source="pubmed"}
xref: pubmed:31163640 {source="pubmed"}
xref: pubmed:31344395 {source="pubmed"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H8O3" xsd:string
property_value: chemrof:inchi_key_string "PUZSUVGRVHEUQO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2" xsd:string
property_value: chemrof:mass "140.138" xsd:decimal
property_value: chemrof:monoisotopic_mass "140.04734" xsd:decimal
property_value: chemrof:smiles_string "OCc1cc(O)ccc1O" xsd:string

[Term]
id: CHEBI:53258
name: sodium citrate
namespace: chebi_ontology
def: "The trisodium salt of citric acid." []
subset: 3:STAR
synonym: "citric acid trisodium salt" RELATED [chebi]
synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC:NAME [IUPAC]
synonym: "trisodium 2-hydroxypropane-1,2,3-tricarboxylate" RELATED IUPAC:NAME [iupac]
synonym: "trisodium citrate" RELATED [chebi]
xref: reaxys:3920956 {source="reaxys"}
xref: wikipedia.en:Trisodium_citrate {source="wikipedia.en"}
is_a: CHEBI:38700 ! organic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H5O7.3Na" xsd:string
property_value: chemrof:inchi_key_string "HRXKRNGNAMMEHJ-UHFFFAOYSA-K" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3" xsd:string
property_value: chemrof:mass "258.069" xsd:decimal
property_value: chemrof:monoisotopic_mass "257.97284" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]" xsd:string

[Term]
id: CHEBI:5326
name: geraldone
namespace: chebi_ontology
def: "A dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol)." []
subset: 3:STAR
synonym: "5-Deoxychrysoeriol" RELATED [kegg.compound]
synonym: "7,4'-dihydroxy-3'-methoxyflavone" RELATED [chebi]
synonym: "7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
xref: cas:21583-32-4 {source="cas"}
xref: kegg.compound:C10047 {source="kegg.compound"}
xref: knapsack:C00003826 {source="knapsack"}
xref: lipidmaps:LMPK12110043 {source="lipidmaps"}
xref: pubmed:15283458 {source="pubmed"}
xref: pubmed:24886138 {source="pubmed"}
xref: reaxys:1256759 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "OUMMPAFEQHTYIZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2cc(=O)c3ccc(O)cc3o2)ccc1O" xsd:string

[Term]
id: CHEBI:5328
name: Geraniin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Geraniin" RELATED [kegg.compound]
xref: cas:60976-49-0 {source="cas"}
xref: kegg.compound:C10230 {source="kegg.compound"}
xref: knapsack:C00002926 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C41H28O27" xsd:string
property_value: chemrof:inchi_key_string "JQQBXPCJFAKSPG-SVYIMCMUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1" xsd:string
property_value: chemrof:mass "952.648" xsd:decimal
property_value: chemrof:monoisotopic_mass "952.0818" xsd:decimal
property_value: chemrof:smiles_string "O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O" xsd:string

[Term]
id: CHEBI:53460
name: all-cis-icosa-11,14,17-trienoic acid
namespace: chebi_ontology
def: "An icosatrienoic acid having three <i>cis</i>- double bonds at positions 11, 14 and 17." []
subset: 3:STAR
synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" RELATED [kegg.compound]
synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" RELATED [kegg.compound]
synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" RELATED [submitter]
synonym: "11,14,17-Eicosatrienoic acid" RELATED [kegg.compound]
synonym: "11,14,17-Icosatrienoic acid" RELATED [kegg.compound]
synonym: "11c,14c,17c-eicosatrienoic acid" RELATED [chebi]
synonym: "11c,14c,17c-Eicosatriensaeure" RELATED [chebi]
synonym: "20:3, n-3,6,9 all-cis" RELATED [chebi]
synonym: "all-cis-11,14,17-eicosatrienoic acid" RELATED [chebi]
synonym: "all-cis-eicosa-11,14,17-trienoic acid" RELATED [chebi]
synonym: "all-cis-Eicosa-11,14,17-triensaeure" RELATED [chebi]
synonym: "C20:3, n-3,6,9 all-cis" RELATED [chebi]
synonym: "cis,cis,cis-11,14,17-eicosatrienoic acid" RELATED [chebi]
synonym: "eicosa-11Z,14Z,17Z-trienoic acid" RELATED [chebi]
synonym: "Eicosatrienoic acid" RELATED [kegg.compound]
synonym: "eicosatrienoic acid" RELATED [submitter]
synonym: "ETA" RELATED [kegg.compound]
synonym: "ETE" RELATED [chebi]
xref: cas:17046-59-2 {source="cas"}
xref: hmdb:HMDB0060039 {source="hmdb"}
xref: kegg.compound:C16522 {source="kegg.compound"}
xref: lipidmaps:LMFA01030378 {source="lipidmaps"}
xref: pubmed:196185 {source="pubmed"}
xref: reaxys:2458494 {source="reaxys"}
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H34O2" xsd:string
property_value: chemrof:inchi_key_string "AHANXAKGNAKFSK-PDBXOOCHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-" xsd:string
property_value: chemrof:mass "306.49" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.25588" xsd:decimal
property_value: chemrof:smiles_string "CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:53486
name: all-cis-icosa-8,11,14-trienoic acid
namespace: chebi_ontology
alt_id: CHEBI:43587
def: "An icosatrienoic acid having three <i>cis</i> double bonds at positions 8, 11 and 14." []
subset: 3:STAR
synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" RELATED [kegg.compound]
synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" RELATED [kegg.compound]
synonym: "(Z,Z,Z)-8,11,14-Icosatrienoate" RELATED [kegg.compound]
synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" RELATED [kegg.compound]
synonym: "20:3, n-6,9,12 all-cis" RELATED [chebi]
synonym: "8,11,14-Eicosatrienoic Acid" RELATED [drugbank]
synonym: "8c,11c,14c-eicosatrienoic acid" RELATED [chebi]
synonym: "8c,11c,14c-Eicosatriensaeure" RELATED [chebi]
synonym: "8Z,11Z,14Z-eicosatrienoic acid" RELATED [chebi]
synonym: "all-cis-8,11,14-eicosatrienoic acid" RELATED [chebi]
synonym: "all-cis-8,11,14-icosatrienoic acid" RELATED [chebi]
synonym: "all-cis-eicosa-8,11,14-trienoic acid" RELATED [chebi]
synonym: "all-cis-Eicosa-8,11,14-triensaeure" RELATED [chebi]
synonym: "C20:3, n-6,9,12 all-cis" RELATED [chebi]
synonym: "cis,cis,cis-8,11,14-eicosatrienoic acid" RELATED [chebi]
synonym: "DGLA" RELATED [drugbank]
synonym: "Dihomo-gamma-linolenic acid" RELATED [kegg.compound]
synonym: "dihomo-gamma-linolenic acid" RELATED [chebi]
synonym: "eicosa-8Z,11Z,14Z-trienoic acid" RELATED [chebi]
synonym: "gamma-Homolinolenic acid" RELATED [drugbank]
synonym: "Homo-gamma-linolenic acid" RELATED [submitter]
synonym: "Homo-gamma-linolensaeure" RELATED [chebi]
xref: cas:1783-84-2 {source="cas"}
xref: drugbank:DB00154 {source="drugbank"}
xref: hmdb:HMDB0002925 {source="hmdb"}
xref: kegg.compound:C03242 {source="kegg.compound"}
xref: lipidmaps:LMFA01030158 {source="lipidmaps"}
xref: pdb-ccd:LAX {source="pdb-ccd"}
xref: pubmed:3781468 {source="pubmed"}
xref: pubmed:9668087 {source="pubmed"}
xref: reaxys:1913514 {source="reaxys"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H34O2" xsd:string
property_value: chemrof:inchi_key_string "HOBAELRKJCKHQD-QNEBEIHSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-" xsd:string
property_value: chemrof:mass "306.49" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.25588" xsd:decimal
property_value: chemrof:smiles_string "CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:5396
name: glucoberteroin(1-)
namespace: chebi_ontology
def: "A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group." []
subset: 3:STAR
synonym: "1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "Glucoberteroin" RELATED [kegg.compound]
synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [kegg.compound]
xref: cas:29611-01-6 {source="cas"}
xref: kegg.compound:C08401 {source="kegg.compound"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C13H24NO9S3" xsd:string
property_value: chemrof:inchi_key_string "MEFPHTVXBPLRLX-CBEPRAPJSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1" xsd:string
property_value: chemrof:mass "434.534" xsd:decimal
property_value: chemrof:monoisotopic_mass "434.06187" xsd:decimal
property_value: chemrof:smiles_string "CSCCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5399
name: glucocapparin(1-)
namespace: chebi_ontology
def: "An alkylglucosinolate that is the conjugate base of glucocapparin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "Glucocapparin" RELATED [kegg.compound]
xref: cas:497-77-8 {source="cas"}
xref: kegg.compound:C08404 {source="kegg.compound"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H14NO9S2" xsd:string
property_value: chemrof:inchi_key_string "UBTOEGCOMHAXGV-VECAIYLJSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1" xsd:string
property_value: chemrof:mass "332.332" xsd:decimal
property_value: chemrof:monoisotopic_mass "332.01155" xsd:decimal
property_value: chemrof:smiles_string "C/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5402
name: glucocochlearin(1-)
namespace: chebi_ontology
def: "An alkylglucosinolate that is the conjugate base of glucocochlearin." []
subset: 3:STAR
synonym: "1-Methylpropyl glucosinolate" RELATED [kegg.compound]
synonym: "1-methylpropylglucosinolate" RELATED [chebi]
synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "Glucocochlearin" RELATED [kegg.compound]
synonym: "sec-butylglucosinolate" RELATED [chebi]
xref: cas:499-24-1 {source="cas"}
xref: kegg.compound:C08407 {source="kegg.compound"}
xref: knapsack:C00001468 {source="knapsack"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H20NO9S2" xsd:string
property_value: chemrof:inchi_key_string "TUSWQPFNQXCPGB-ANPCENJRSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1" xsd:string
property_value: chemrof:mass "374.413" xsd:decimal
property_value: chemrof:monoisotopic_mass "374.0585" xsd:decimal
property_value: chemrof:smiles_string "CCC(C)/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5404
name: glucoerucin(1-)
namespace: chebi_ontology
def: "A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group." []
subset: 3:STAR
synonym: "1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "4-methylthiobutylglucosinolate" RELATED [chebi]
synonym: "Glucoerucin" RELATED [kegg.compound]
synonym: "glucoerucin" RELATED [uniprot_ft]
xref: cas:21973-56-8 {source="cas"}
xref: kegg.compound:C08409 {source="kegg.compound"}
xref: pubmed:15796582 {source="pubmed"}
xref: pubmed:20638746 {source="pubmed"}
xref: pubmed:5268204 {source="pubmed"}
xref: reaxys:3916831 {source="reaxys"}
xref: reaxys:7727878 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22NO9S3" xsd:string
property_value: chemrof:inchi_key_string "GKUMMDFLKGFCKH-AHMUMSBHSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1" xsd:string
property_value: chemrof:mass "420.507" xsd:decimal
property_value: chemrof:monoisotopic_mass "420.04622" xsd:decimal
property_value: chemrof:smiles_string "CSCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5407
name: glucoiberverin(1-)
namespace: chebi_ontology
def: "A thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "3-methylthiopropylglucosinolate" RELATED [chebi]
synonym: "Glucoiberverin" RELATED [kegg.compound]
xref: cas:26888-03-9 {source="cas"}
xref: kegg.compound:C08412 {source="kegg.compound"}
xref: metacyc.compound:3-METHYLTHIOPROPYL-GLUCOSINOLATE {source="metacyc.compound"}
xref: reaxys:7726720 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H20NO9S3" xsd:string
property_value: chemrof:inchi_key_string "ZCZCVJVUJGULMO-IIPHORNXSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1" xsd:string
property_value: chemrof:mass "406.48" xsd:decimal
property_value: chemrof:monoisotopic_mass "406.03057" xsd:decimal
property_value: chemrof:smiles_string "CSCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5411
name: gluconapin(1-)
namespace: chebi_ontology
def: "An alkenylglucosinolate that is the conjugate base of gluconapin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "3-butenylglucosinolate" RELATED [chebi]
synonym: "but-3-enylglucosinolate" RELATED [chebi]
synonym: "Gluconapin" RELATED [kegg.compound]
synonym: "gluconapin" RELATED [uniprot_ft]
xref: cas:19041-09-9 {source="cas"}
xref: kegg.compound:C08415 {source="kegg.compound"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H18NO9S2" xsd:string
property_value: chemrof:inchi_key_string "PLYQBXHVYUJNQB-IIPHORNXSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1" xsd:string
property_value: chemrof:mass "372.397" xsd:decimal
property_value: chemrof:monoisotopic_mass "372.04285" xsd:decimal
property_value: chemrof:smiles_string "C=CCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5412
name: gluconapoleiferin(1-)
namespace: chebi_ontology
def: "A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain." []
subset: 3:STAR
synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [chebi]
synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [chebi]
synonym: "Gluconapoleiferin" RELATED [kegg.compound]
xref: cas:19764-03-5 {source="cas"}
xref: kegg.compound:C08416 {source="kegg.compound"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H20NO10S2" xsd:string
property_value: chemrof:inchi_key_string "ZEGLQSKFSKZGRO-IAYUFQOSSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1" xsd:string
property_value: chemrof:mass "402.423" xsd:decimal
property_value: chemrof:monoisotopic_mass "402.05341" xsd:decimal
property_value: chemrof:smiles_string "C=CCC(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5413
name: gluconasturtiin(1-)
namespace: chebi_ontology
def: "A aralkylglucosinolate that is the conjugate base of gluconasturtiin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "2-phenylethylglucosinolate" RELATED [chebi]
synonym: "Gluconasturtiin" RELATED [kegg.compound]
synonym: "phenethylglucosinolate" RELATED [chebi]
xref: cas:499-30-9 {source="cas"}
xref: kegg.compound:C08417 {source="kegg.compound"}
xref: reaxys:3746836 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H20NO9S2" xsd:string
property_value: chemrof:inchi_key_string "CKIJIGYDFNXSET-OOMJLXHVSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1" xsd:string
property_value: chemrof:mass "422.457" xsd:decimal
property_value: chemrof:monoisotopic_mass "422.0585" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5414
name: glucoputranjivin(1-)
namespace: chebi_ontology
def: "A alkylglucosinolate that is the conjugate base of glucoputranjivin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "2-methylethylglucosinolate" RELATED [chebi]
synonym: "Glucoputranjivin" RELATED [kegg.compound]
synonym: "isopropylglucosinolate" RELATED [chebi]
synonym: "propan-2-ylglucosinolate" RELATED [chebi]
xref: cas:18432-16-1 {source="cas"}
xref: kegg.compound:C08418 {source="kegg.compound"}
xref: reaxys:3706093 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H18NO9S2" xsd:string
property_value: chemrof:inchi_key_string "WGIQZGDVCQDPTG-WUBUQRIPSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1" xsd:string
property_value: chemrof:mass "360.386" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.04285" xsd:decimal
property_value: chemrof:smiles_string "CC(C)/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5416
name: glucoraphenin(1-)
namespace: chebi_ontology
def: "A glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "4-Methylsufinyl-3-butenyl glucosinolate" RELATED [kegg.compound]
synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [chebi]
synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [chebi]
synonym: "Glucoraphenin" RELATED [kegg.compound]
xref: cas:28463-24-3 {source="cas"}
xref: kegg.compound:C08420 {source="kegg.compound"}
xref: knapsack:C00001481 {source="knapsack"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H20NO9S3" xsd:string
property_value: chemrof:inchi_key_string "HWABDHHTQMTFMW-OOLORDSESA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1" xsd:string
property_value: chemrof:mass "418.491" xsd:decimal
property_value: chemrof:monoisotopic_mass "418.03057" xsd:decimal
property_value: chemrof:smiles_string "CS(=O)C=CCC/C(=N/S(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:5623
name: harman
namespace: chebi_ontology
def: "An indole alkaloid fundamental parent with a structure of 9<em>H</em>-β-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of <em>Sickingia rubra</em>, <em>Symplocus racemosa</em>, <em>Passiflora incarnata</em>, <em>Peganum harmala</em>, <em>Banisteriopsis caapi</em> and <em>Tribulus terrestris</em>, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A." []
subset: 3:STAR
synonym: "1-methyl-2-carboline" RELATED [nist]
synonym: "1-methyl-9H-beta-carboline" RELATED [iupac]
synonym: "1-methyl-9H-pyrido[3,4-b]indole" EXACT IUPAC:NAME [IUPAC]
synonym: "1-methyl-9H-pyrido[3,4-b]indole" RELATED IUPAC:NAME [iupac]
synonym: "1-methyl-beta-carboline" RELATED [nist]
synonym: "1-methylnorharman" RELATED [chemidplus]
synonym: "aribin" RELATED [chemidplus]
synonym: "aribine" RELATED [chemidplus]
synonym: "Harman" RELATED [kegg.compound]
synonym: "harmane" RELATED [chemidplus]
synonym: "L-methylpyridobindole" RELATED [nist]
synonym: "locuturin" RELATED [chemidplus]
synonym: "locuturine" RELATED [chemidplus]
synonym: "loturine" RELATED [chemidplus]
synonym: "passiflorin" RELATED [chemidplus]
xref: cas:486-84-0 {source="cas"}
xref: kegg.compound:C09209 {source="kegg.compound"}
xref: knapsack:C00001736 {source="knapsack"}
xref: lincs.smallmolecule:LSM-19989 {source="lincs.smallmolecule"}
xref: pubmed:11473435 {source="pubmed"}
xref: pubmed:19645722 {source="pubmed"}
xref: pubmed:20732341 {source="pubmed"}
xref: pubmed:22757671 {source="pubmed"}
xref: pubmed:22981972 {source="pubmed"}
xref: pubmed:23544153 {source="pubmed"}
xref: pubmed:24103378 {source="pubmed"}
xref: pubmed:24300779 {source="pubmed"}
xref: pubmed:24486683 {source="pubmed"}
xref: reaxys:143898 {source="reaxys"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H10N2" xsd:string
property_value: chemrof:inchi_key_string "PSFDQSOCUJVVGF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3" xsd:string
property_value: chemrof:mass "182.226" xsd:decimal
property_value: chemrof:monoisotopic_mass "182.0844" xsd:decimal
property_value: chemrof:smiles_string "Cc1nccc2c1nc1ccccc12" xsd:string

[Term]
id: CHEBI:57455
name: (6R)-5,10-methenyltetrahydrofolate
is_a: CHEBI:67016 ! tetrahydrofolate

[Term]
id: CHEBI:5764
name: hordenine
namespace: chebi_ontology
subset: 3:STAR
synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [kegg.compound]
synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-[2-(dimethylamino)ethyl]phenol" RELATED IUPAC:NAME [iupac]
synonym: "Hordenine" RELATED [kegg.compound]
synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [nist]
synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [nist]
synonym: "N,N-Dimethyltyramine" RELATED [nist]
synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [chemidplus]
xref: cas:539-15-1 {source="cas"}
xref: kegg.compound:C06199 {source="kegg.compound"}
xref: knapsack:C00001417 {source="knapsack"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H15NO" xsd:string
property_value: chemrof:inchi_key_string "KUBCEEMXQZUPDQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" xsd:string
property_value: chemrof:mass "165.236" xsd:decimal
property_value: chemrof:monoisotopic_mass "165.11536" xsd:decimal
property_value: chemrof:smiles_string "CN(C)CCc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:5769
name: humulone
namespace: chebi_ontology
def: "An optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position." []
subset: 3:STAR
synonym: "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one" RELATED IUPAC:NAME [iupac]
synonym: "(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone" RELATED [chemidplus]
synonym: "alpha-humulon" RELATED [chemidplus]
synonym: "humulon" RELATED [chemidplus]
synonym: "Humulone" RELATED [kegg.compound]
xref: cas:23510-81-8 {source="cas"}
xref: cas:26472-41-3 {source="cas"}
xref: kegg.compound:C10695 {source="kegg.compound"}
xref: knapsack:C00002697 {source="knapsack"}
xref: patent:CN101134719 {source="patent"}
xref: patent:DE102007028397 {source="patent"}
xref: patent:US2011021610 {source="patent"}
xref: patent:WO2009114939 {source="patent"}
xref: pubmed:10631313 {source="pubmed"}
xref: pubmed:14920156 {source="pubmed"}
xref: pubmed:14948476 {source="pubmed"}
xref: pubmed:16695762 {source="pubmed"}
xref: pubmed:17372274 {source="pubmed"}
xref: pubmed:17774957 {source="pubmed"}
xref: pubmed:7854777 {source="pubmed"}
xref: pubmed:9214766 {source="pubmed"}
xref: pubmed:9680110 {source="pubmed"}
xref: reaxys:3221160 {source="reaxys"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H30O5" xsd:string
property_value: chemrof:inchi_key_string "VMSLCPKYRPDHLN-OAQYLSRUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1" xsd:string
property_value: chemrof:mass "362.466" xsd:decimal
property_value: chemrof:monoisotopic_mass "362.20932" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O" xsd:string

[Term]
id: CHEBI:581177
name: agrimoniin
namespace: chebi_ontology
alt_id: CHEBI:2517
alt_id: CHEBI:583079
def: "A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of <em>Agrimonia pilosa Ledeb.</em>, which induces interleukin-1." []
subset: 3:STAR
xref: cas:82203-01-8 {source="cas"}
xref: kegg.compound:C10210 {source="kegg.compound"}
xref: knapsack:C00002907 {source="knapsack"}
xref: pubmed:1444208 {source="pubmed"}
xref: reaxys:5725677 {source="reaxys"}
is_a: CHEBI:23909 ! ellagitannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C82H54O52" xsd:string
property_value: chemrof:inchi_key_string "BZAFROBDXRJYTQ-JVEQELPQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1" xsd:string
property_value: chemrof:mass "1871.282" xsd:decimal
property_value: chemrof:monoisotopic_mass "1870.15811" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1" xsd:string

[Term]
id: CHEBI:59016
name: neohesperidin
namespace: chebi_ontology
alt_id: CHEBI:7504
def: "A flavanone glycoside that is hesperitin  having an 2-<em>O</em>-(α-<small>L</small>-rhamnopyranosyl)-β-<small>D</small>-glucopyranosyl moiety attached to the 7-hydroxy group." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "Hesperetin 7-O-neohesperidoside" RELATED [kegg.compound]
synonym: "Neohesperidin" RELATED [kegg.compound]
xref: cas:13241-33-3 {source="cas"}
xref: hmdb:HMDB0030748 {source="hmdb"}
xref: kegg.compound:C09806 {source="kegg.compound"}
xref: knapsack:C00000987 {source="knapsack"}
xref: lipidmaps:LMPK12140452 {source="lipidmaps"}
xref: metacyc.compound:CPD-7074 {source="metacyc.compound"}
xref: pubmed:18045389 {source="pubmed"}
xref: pubmed:21950163 {source="pubmed"}
xref: pubmed:22102373 {source="pubmed"}
xref: pubmed:23285810 {source="pubmed"}
xref: reaxys:1279600 {source="reaxys"}
is_a: CHEBI:28230 ! hesperetin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H34O15" xsd:string
property_value: chemrof:inchi_key_string "ARGKVCXINMKCAZ-UZRWAPQLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "610.565" xsd:decimal
property_value: chemrof:monoisotopic_mass "610.18977" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O" xsd:string

[Term]
id: CHEBI:5920
name: Ineketone
namespace: chebi_ontology
subset: 2:STAR
synonym: "Ineketone" RELATED [kegg.compound]
xref: cas:62574-18-9 {source="cas"}
xref: hmdb:HMDB0036698 {source="hmdb"}
xref: kegg.compound:C09110 {source="kegg.compound"}
xref: knapsack:C00003437 {source="knapsack"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H30O3" xsd:string
property_value: chemrof:inchi_key_string "BWRPYSJNBVBIRP-FLFBIERCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1" xsd:string
property_value: chemrof:mass "318.457" xsd:decimal
property_value: chemrof:monoisotopic_mass "318.21949" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CCCC(C)(C)[C@@]1(O)CC(=O)C1=C[C@](C)(C=C)C[C@H](O)[C@]12C" xsd:string

[Term]
id: CHEBI:59265
name: palmitelaidic acid
namespace: chebi_ontology
def: "A straight-chain, monounsaturated, 16-carbon fatty acid with a <em>trans</em>-double bond at position C-9; the <em>trans</em>-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils." []
subset: 3:STAR
synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(9E)-hexadec-9-enoic acid" RELATED IUPAC:NAME [iupac]
synonym: "(9E)-hexadecenoic acid" RELATED [chebi]
synonym: "(E)-9-hexadecenoicacid" RELATED [chebi]
synonym: "9-trans-hexadecenoic acid" RELATED [chebi]
synonym: "t-16:1D9" RELATED [chebi]
synonym: "t-9-hexadecenoic acid" RELATED [chebi]
synonym: "trans-9-hexadecenoic acid" RELATED [chebi]
synonym: "trans-Delta(9)-hexadecenoic acid" RELATED [chebi]
synonym: "trans-palmitoleic acid" RELATED [chebi]
xref: beilstein:1725390 {source="beilstein"}
xref: cas:10030-73-6 {source="cas"}
xref: pubmed:11026624 {source="pubmed"}
xref: pubmed:5947520 {source="pubmed"}
is_a: CHEBI:25413 ! monounsaturated fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H30O2" xsd:string
property_value: chemrof:inchi_key_string "SECPZKHBENQXJG-BQYQJAHWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+" xsd:string
property_value: chemrof:mass "254.414" xsd:decimal
property_value: chemrof:monoisotopic_mass "254.22458" xsd:decimal
property_value: chemrof:smiles_string "CCCCCC/C=C/CCCCCCCC(=O)O" xsd:string

[Term]
id: CHEBI:5970
name: irilone
namespace: chebi_ontology
def: "A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'." []
subset: 3:STAR
synonym: "5,4'-dihydroxy-6,7-methylenedioxyisoflavone" RELATED [chebi]
synonym: "9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one" RELATED [chebi]
synonym: "9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one" EXACT IUPAC:NAME [IUPAC]
synonym: "9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one" RELATED IUPAC:NAME [iupac]
synonym: "Irilone" RELATED [kegg.compound]
synonym: "Irolone" RELATED [hmdb]
xref: cas:41653-81-0 {source="cas"}
xref: hmdb:HMDB0033820 {source="hmdb"}
xref: kegg.compound:C10467 {source="kegg.compound"}
xref: knapsack:C00002539 {source="knapsack"}
xref: lipidmaps:LMPK12050383 {source="lipidmaps"}
xref: pubmed:12567273 {source="pubmed"}
xref: pubmed:19003948 {source="pubmed"}
xref: pubmed:20349151 {source="pubmed"}
xref: pubmed:21495101 {source="pubmed"}
xref: pubmed:22388969 {source="pubmed"}
xref: reaxys:1264266 {source="reaxys"}
xref: wikipedia.en:Irilone {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H10O6" xsd:string
property_value: chemrof:inchi_key_string "NUGRQNBDTZWXTP-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2" xsd:string
property_value: chemrof:mass "298.25" xsd:decimal
property_value: chemrof:monoisotopic_mass "298.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3" xsd:string

[Term]
id: CHEBI:5972
name: Irisolidone
namespace: chebi_ontology
subset: 2:STAR
synonym: "Irisolidone" RELATED [kegg.compound]
xref: cas:2345-17-7 {source="cas"}
xref: hmdb:HMDB0132852 {source="hmdb"}
xref: kegg.compound:C10471 {source="kegg.compound"}
xref: knapsack:C00002540 {source="knapsack"}
is_a: CHEBI:38756 ! methoxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H14O6" xsd:string
property_value: chemrof:inchi_key_string "VOOFPOMXNLNEOF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3" xsd:string
property_value: chemrof:mass "314.293" xsd:decimal
property_value: chemrof:monoisotopic_mass "314.07904" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1" xsd:string

[Term]
id: CHEBI:5985
name: Isobetanin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Isobetanin" RELATED [kegg.compound]
xref: cas:15121-53-6 {source="cas"}
xref: kegg.compound:C08551 {source="kegg.compound"}
xref: knapsack:C00001593 {source="knapsack"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H26N2O13" xsd:string
property_value: chemrof:inchi_key_string "DHHFDKNIEVKVKS-RYGANQNKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1" xsd:string
property_value: chemrof:mass "550.473" xsd:decimal
property_value: chemrof:monoisotopic_mass "550.14349" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)O)N1" xsd:string

[Term]
id: CHEBI:5993
name: Isocaryophyllene
name: Isocaryophyllene 
namespace: chebi_ontology
subset: 2:STAR
synonym: "(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene" RELATED [hmdb]
synonym: "beta-caryophyllene" RELATED [hmdb]
synonym: "Caryophyllene" RELATED [hmdb]
synonym: "g-Caryophyllene" RELATED [hmdb]
synonym: "Gamma-Caryophyllene" RELATED [hmdb]
synonym: "gamma-Caryophyllene" RELATED [hmdb]
synonym: "Isocaryophyllene" RELATED [kegg.compound]
xref: cas:118-65-0 {source="cas"}
xref: hmdb:HMDB0061779 {source="hmdb"}
xref: kegg.compound:C09691 {source="kegg.compound"}
xref: knapsack:C00012474 {source="knapsack"}
xref: pubmed:10909279 {source="pubmed"}
xref: pubmed:15619577 {source="pubmed"}
xref: pubmed:15763383 {source="pubmed"}
xref: pubmed:16973189 {source="pubmed"}
xref: pubmed:18053325 {source="pubmed"}
xref: pubmed:18415856 {source="pubmed"}
xref: pubmed:20668570 {source="pubmed"}
xref: pubmed:24421258 {source="pubmed"}
xref: pubmed:8526491 {source="pubmed"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H24" xsd:string
property_value: chemrof:inchi_key_string "NPNUFJAVOOONJE-FLFDDASRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1" xsd:string
property_value: chemrof:mass "204.357" xsd:decimal
property_value: chemrof:monoisotopic_mass "204.1878" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC/C(C)=CCCC(=C)[C@@]1([H])CC2(C)C" xsd:string

[Term]
id: CHEBI:59979
is_a: CHEBI:24698 ! hydroxyflavone

[Term]
id: CHEBI:60479
name: lysophosphatidylcholine
namespace: chebi_ontology
def: "An acylglycerophosphocholine resulting from partial hydrolysis of a phosphatidylcholine, which removes one of the fatty acyl groups. The structure is depicted in the image where R1 = acyl, R2 = H or where R1 = H, R2 = acyl." []
subset: 3:STAR
synonym: "lysophosphatidylcholines" RELATED [chebi]
synonym: "monoacylglycero-3-phosphocholine" RELATED [uniprot_ft]
is_a: CHEBI:16247 ! phospholipid
is_a: CHEBI:190516 ! organic phosphate compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H19NO7PR" xsd:string
property_value: chemrof:mass "255.206" xsd:decimal
property_value: chemrof:monoisotopic_mass "255.08717" xsd:decimal
property_value: chemrof:smiles_string "*OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)O*" xsd:string

[Term]
id: CHEBI:6052
name: isorhamnetin
namespace: chebi_ontology
def: "A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group." []
subset: 3:STAR
synonym: "3,5,7,4'-tetrahydroxy-3'-methoxyflavone" RELATED [chebi]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-benzopyran-4-one" RELATED [chebi]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "3-Methylquercetin" RELATED [kegg.compound]
synonym: "Isorhamnetin" RELATED [kegg.compound]
synonym: "Isorhamnetol" RELATED [chemidplus]
synonym: "Quercetin 3'-methyl ether" RELATED [kegg.compound]
xref: cas:480-19-3 {source="cas"}
xref: hmdb:HMDB0002655 {source="hmdb"}
xref: kegg.compound:C10084 {source="kegg.compound"}
xref: knapsack:C00004635 {source="knapsack"}
xref: lipidmaps:LMPK12110002 {source="lipidmaps"}
xref: metacyc.compound:CPD-8004 {source="metacyc.compound"}
xref: patent:CN102614094 {source="patent"}
xref: pubmed:21948481 {source="pubmed"}
xref: pubmed:22790928 {source="pubmed"}
xref: pubmed:23391847 {source="pubmed"}
xref: pubmed:23417281 {source="pubmed"}
xref: pubmed:23441850 {source="pubmed"}
xref: reaxys:44723 {source="reaxys"}
xref: wikipedia.en:Isorhamnetin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O7" xsd:string
property_value: chemrof:inchi_key_string "IZQSVPBOUDKVDZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3" xsd:string
property_value: chemrof:mass "316.265" xsd:decimal
property_value: chemrof:monoisotopic_mass "316.0583" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O" xsd:string

[Term]
id: CHEBI:60871
name: selenium(2+)
namespace: chebi_ontology
def: "The selenium ion with two positive charges." []
subset: 3:STAR
synonym: "Se(2+)" RELATED [uniprot_ft]
synonym: "Se2+" RELATED [submitter]
synonym: "selenium dication" RELATED [chebi]
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "2" xsd:integer
property_value: chemrof:generalized_empirical_formula "Se" xsd:string
property_value: chemrof:inchi_key_string "MFSBVGSNNPNWMD-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Se/q+2" xsd:string
property_value: chemrof:mass "78.96" xsd:decimal
property_value: chemrof:monoisotopic_mass "79.91542" xsd:decimal
property_value: chemrof:smiles_string "[Se+2]" xsd:string

[Term]
id: CHEBI:6099
name: kaempferide
namespace: chebi_ontology
def: "A monomethoxyflavone that is the 4'-<em>O</em>-methyl derivative of kaempferol." []
subset: 3:STAR
synonym: "1.3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone" RELATED [hmdb]
synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "4'-O-Methylkaempferol" RELATED [hmdb]
synonym: "Campheride" RELATED [hmdb]
synonym: "Kaempferide" RELATED [kegg.compound]
synonym: "Kaempferol 4'-methyl ether" RELATED [kegg.compound]
xref: cas:491-54-3 {source="cas"}
xref: hmdb:HMDB0037441 {source="hmdb"}
xref: kegg.compound:C10098 {source="kegg.compound"}
xref: knapsack:C00001060 {source="knapsack"}
xref: lipidmaps:LMPK12110563 {source="lipidmaps"}
xref: metacyc.compound:CPD-7252 {source="metacyc.compound"}
xref: patent:KR20110062726 {source="patent"}
xref: pubmed:19571393 {source="pubmed"}
xref: pubmed:22993853 {source="pubmed"}
xref: pubmed:23123452 {source="pubmed"}
xref: pubmed:23208771 {source="pubmed"}
xref: pubmed:23311465 {source="pubmed"}
xref: reaxys:305378 {source="reaxys"}
xref: wikipedia.en:Kaempferide {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O6" xsd:string
property_value: chemrof:inchi_key_string "SQFSKOYWJBQGKQ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3" xsd:string
property_value: chemrof:mass "300.266" xsd:decimal
property_value: chemrof:monoisotopic_mass "300.06339" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1" xsd:string

[Term]
id: CHEBI:61204
name: docosapentaenoic acid
namespace: chebi_ontology
def: "Any straight-chain, C<small><sub>22</sub></small> fatty acid having five C=C double bonds." []
subset: 3:STAR
synonym: "22:5" RELATED [chebi]
synonym: "C22:5" RELATED [chebi]
synonym: "docosapentaenoic acids" RELATED [chebi]
xref: pubmed:12323085 {source="pubmed"}
xref: pubmed:12323090 {source="pubmed"}
xref: pubmed:17547694 {source="pubmed"}
xref: wikipedia.en:Docosapentaenoic_acid {source="wikipedia.en"}
is_a: CHEBI:25681 ! omega-3 fatty acid

[Term]
id: CHEBI:61266
name: hemicellulose
namespace: chebi_ontology
def: "Hemicelluloses are polysaccharides in plant cell walls that have β-(1→4)-linked backbones with an equatorial configuration. Hemicelluloses include xyloglucans, xylans, mannans and glucomannans, and β-(1→3,1→4)-glucans." []
subset: 3:STAR
synonym: "hemicelluloses" RELATED [chebi]
xref: pubmed:20192742 {source="pubmed"}
is_a: CDNO:0000008 ! insoluble dietary fibre
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:61700
name: (+)-valencene
namespace: chebi_ontology
def: "A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5  (the 3<i>R</i>,4a<i>S</i>,5<i>R</i>- diastereoisomer)." []
subset: 3:STAR
synonym: "(+)-valencene" RELATED [uniprot_ft]
synonym: "(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene" RELATED [chemidplus]
synonym: "(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" RELATED IUPAC:NAME [iupac]
synonym: "ent-7betaH-eremophila-10(1),11-diene" RELATED [chebi]
synonym: "valencene" RELATED [chemidplus]
xref: cas:4630-07-3 {source="cas"}
xref: kegg.compound:C17277 {source="kegg.compound"}
xref: metacyc.compound:CPD-7989 {source="metacyc.compound"}
xref: pubmed:15464152 {source="pubmed"}
xref: reaxys:3539153 {source="reaxys"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H24" xsd:string
property_value: chemrof:inchi_key_string "QEBNYNLSCGVZOH-NFAWXSAZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1" xsd:string
property_value: chemrof:mass "204.357" xsd:decimal
property_value: chemrof:monoisotopic_mass "204.1878" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1" xsd:string

[Term]
id: CHEBI:6178
name: L-arabinofuranose
namespace: chebi_ontology
def: "The five-membered ring form of <small>L</small>-arabinose." []
subset: 3:STAR
synonym: "L-Arabinofuranose" RELATED [kegg.compound]
synonym: "L-arabinofuranose" EXACT IUPAC:NAME [IUPAC]
synonym: "L-arabinofuranose" RELATED [uniprot_ft]
synonym: "L-arabinofuranose" RELATED IUPAC:NAME [iupac]
xref: beilstein:1904880 {source="beilstein"}
xref: glytoucan:G37615KF {source="glytoucan"}
xref: kegg.compound:C06115 {source="kegg.compound"}
xref: pubmed:11206446 {source="pubmed"}
xref: pubmed:17336832 {source="pubmed"}
xref: pubmed:22499274 {source="pubmed"}
xref: pubmed:22549013 {source="pubmed"}
xref: pubmed:24036380 {source="pubmed"}
is_a: CHEBI:22599 ! arabinose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:inchi_key_string "HMFHBZSHGGEWLO-HWQSCIPKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal
property_value: chemrof:smiles_string "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/1,1,0/[a211h-1x_1-4]/1/" xsd:string

[Term]
id: CHEBI:62466
name: 7,7',9,9'-tetra-cis-lycopene
namespace: chebi_ontology
def: "An acyclic ψ,ψ-carotene having <i>cis</i> double bonds at C-7, -7', -9 and -9'." []
subset: 3:STAR
synonym: "(7Z,9Z,7'Z,9'Z)-xi,xi-carotene" RELATED [chebi]
synonym: "7,7',9,9'-tetra-cis-lycopene" RELATED [uniprot_ft]
synonym: "7,9,7',9'-tetracis-lycopene" RELATED [chebi]
synonym: "7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene" RELATED IUPAC:NAME [iupac]
synonym: "cis-lycopene" RELATED []
synonym: "prolycopene" RELATED [chebi]
synonym: "tetra-cis-lycopene" RELATED [chebi]
xref: kegg.compound:C15858 {source="kegg.compound"}
xref: knapsack:C00000909 {source="knapsack"}
xref: pubmed:15503129 {source="pubmed"}
xref: pubmed:8617254 {source="pubmed"}
xref: reaxys:2340627 {source="reaxys"}
is_a: CHEBI:15948 ! lycopene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56" xsd:string
property_value: chemrof:inchi_key_string "OAIJSZIZWZSQBC-BYUNHUQQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" xsd:string
property_value: chemrof:mass "536.888" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.4382" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/C=CC(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C=C/C=C(C)CCC=C(C)C" xsd:string

[Term]
id: CHEBI:62965
name: sodium formate
namespace: chebi_ontology
def: "An organic sodium salt which is the monosodium salt of formic acid." []
subset: 3:STAR
synonym: "FORMIC ACID, NA SALT" RELATED [chemidplus]
synonym: "formic acid, sodium salt" RELATED [submitter]
synonym: "Formic acid, sodium salt (1:1)" RELATED [chemidplus]
synonym: "sodium formiate" RELATED [chebi]
synonym: "Sodium methanoate" RELATED [nist]
xref: cas:141-53-7 {source="cas"}
xref: pubmed:21760741 {source="pubmed"}
xref: reaxys:3595134 {source="reaxys"}
is_a: CHEBI:38700 ! organic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CHO2.Na" xsd:string
property_value: chemrof:inchi_key_string "HLBBKKJFGFRGMU-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" xsd:string
property_value: chemrof:mass "68.007" xsd:decimal
property_value: chemrof:monoisotopic_mass "67.98742" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)[O-].[Na+]" xsd:string

[Term]
id: CHEBI:62967
name: amorphous cellulose
namespace: chebi_ontology
def: "A (1→4)-β-<small>D</small>-glucan (cellulose) in amorphous form with a structure consisting of several hundred to over ten thousand <small>D</small>-glucose residues joined by β(1→4) glycosidic linkages." []
subset: 3:STAR
xref: wikipedia.en:Cellulose {source="wikipedia.en"}
is_a: CDNO:0000008 ! insoluble dietary fibre
is_a: CHEBI:18154 ! polysaccharide

[Term]
id: CHEBI:63005
name: sodium nitrate
namespace: chebi_ontology
def: "The inorganic nitrate salt of sodium." []
subset: 3:STAR
synonym: "Chile saltpeter" RELATED [submitter]
synonym: "Cubic niter" RELATED [chemidplus]
synonym: "Niter" RELATED [chemidplus]
synonym: "Nitrate de sodium" RELATED [chemidplus]
synonym: "Nitrate of soda" RELATED [submitter]
synonym: "Nitrate of soda" RELATED [chemidplus]
synonym: "Nitric acid monosodium salt" RELATED [chemidplus]
synonym: "Nitric acid sodium salt (1:1)" RELATED [chemidplus]
synonym: "Nitric acid, sodium salt" RELATED [chemidplus]
synonym: "sodium nitrate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium nitrate" RELATED IUPAC:NAME [iupac]
synonym: "Sodium saltpeter" RELATED [chemidplus]
synonym: "sodium trioxidonitrate(1-)" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium trioxidonitrate(1-)" RELATED IUPAC:NAME [iupac]
synonym: "Sodium(I) nitrate (1:1)" RELATED [chemidplus]
xref: cas:7631-99-4 {source="cas"}
xref: reaxys:11343077 {source="reaxys"}
xref: wikipedia.en:Sodium_nitrate {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "NO3.Na" xsd:string
property_value: chemrof:inchi_key_string "VWDWKYIASSYTQR-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1" xsd:string
property_value: chemrof:mass "84.994" xsd:decimal
property_value: chemrof:monoisotopic_mass "84.97759" xsd:decimal
property_value: chemrof:smiles_string "O=[N+]([O-])[O-].[Na+]" xsd:string

[Term]
id: CHEBI:63017
name: sodium L-tartrate
namespace: chebi_ontology
def: "The organic sodium salt that is the disodium salt of <small>L</small>-tartaric acid." []
subset: 3:STAR
synonym: "(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt" RELATED [chemidplus]
synonym: "Bisodium tartrate" RELATED [chemidplus]
synonym: "disodium (2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC:NAME [IUPAC]
synonym: "disodium (2R,3R)-2,3-dihydroxybutanedioate" RELATED IUPAC:NAME [iupac]
synonym: "disodium (R-(R*,R*))-2,3-dihydroxybutanedioate" RELATED [chemidplus]
synonym: "Disodium L-(+)-tartrate" RELATED [chemidplus]
synonym: "Disodium salt of L-(+)-tartaric acid" RELATED [chemidplus]
synonym: "disodium tartrate" RELATED [submitter]
synonym: "Sodium L-(+)-tartrate" RELATED [chemidplus]
synonym: "Sodium tartrate" RELATED [chebi]
synonym: "Tartaric acid, disodium salt" RELATED [chemidplus]
xref: cas:868-18-8 {source="cas"}
xref: patent:CN101643409 {source="patent"}
xref: reaxys:5319817 {source="reaxys"}
xref: wikipedia.en:Sodium_tartrate {source="wikipedia.en"}
is_a: CHEBI:38700 ! organic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H4O6.2Na" xsd:string
property_value: chemrof:inchi_key_string "HELHAJAZNSDZJO-OLXYHTOASA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1" xsd:string
property_value: chemrof:mass "194.05" xsd:decimal
property_value: chemrof:monoisotopic_mass "193.98033" xsd:decimal
property_value: chemrof:smiles_string "O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[Na+].[Na+]" xsd:string

[Term]
id: CHEBI:63316
name: potassium formate
namespace: chebi_ontology
def: "The potassium salt of formic acid." []
subset: 3:STAR
synonym: "Formic acid, K salt" RELATED [chemidplus]
synonym: "HCO2K" RELATED [chebi]
synonym: "HCOOK" RELATED [chebi]
synonym: "potassium formate" EXACT IUPAC:NAME [IUPAC]
synonym: "potassium formate" RELATED IUPAC:NAME [iupac]
synonym: "potassium formiate" RELATED [chebi]
xref: cas:590-29-4 {source="cas"}
xref: patent:CN101589014 {source="patent"}
xref: patent:US2010087678 {source="patent"}
xref: pubmed:18412389 {source="pubmed"}
xref: pubmed:19091320 {source="pubmed"}
xref: pubmed:19775157 {source="pubmed"}
xref: reaxys:3623272 {source="reaxys"}
xref: wikipedia.en:Potassium_formate {source="wikipedia.en"}
is_a: CHEBI:50394 ! organic potassium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "CHO2.K" xsd:string
property_value: chemrof:inchi_key_string "WFIZEGIEIOHZCP-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1" xsd:string
property_value: chemrof:mass "84.115" xsd:decimal
property_value: chemrof:monoisotopic_mass "83.96136" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=O)[O-].[K+]" xsd:string

[Term]
id: CHEBI:6357
name: lactucaxanthin
namespace: chebi_ontology
def: "A tunaxanthin that consists of ε,ε-carotene bearing hydroxy substituents at positions 3 and 3' (the 3<i>S</i>,3'<i>S</i>,6<i>S</i>,6'<i>S</i>-diastereomer)." []
subset: 3:STAR
synonym: "(3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol" RELATED IUPAC:NAME [iupac]
synonym: "Lactucaxanthin" RELATED [kegg.compound]
xref: cas:78306-12-4 {source="cas"}
xref: kegg.compound:C08599 {source="kegg.compound"}
xref: knapsack:C00003775 {source="knapsack"}
xref: lipidmaps:LMPR01070273 {source="lipidmaps"}
xref: pubmed:19392686 {source="pubmed"}
xref: reaxys:5671075 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O2" xsd:string
property_value: chemrof:inchi_key_string "BIPAHAFBQLWRMC-SUOWZELTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" xsd:string
property_value: chemrof:mass "568.886" xsd:decimal
property_value: chemrof:monoisotopic_mass "568.42803" xsd:decimal
property_value: chemrof:smiles_string "CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" xsd:string

[Term]
id: CHEBI:6359
name: lactulose
namespace: chebi_ontology
alt_id: CHEBI:302765
def: "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy." []
subset: 3:STAR
synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC:NAME [IUPAC]
synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" RELATED IUPAC:NAME [iupac]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" RELATED [chemidplus]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" RELATED [chemidplus]
synonym: "D-Lactulose" RELATED [chemidplus]
synonym: "lactulosa" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "Lactulose" RELATED [kegg.compound]
synonym: "lactulose" RELATED [uniprot_ft]
synonym: "lactulose" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "lactulosum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
xref: beilstein:93773 {source="beilstein"}
xref: cas:4618-18-2 {source="cas"}
xref: drugbank:DB00581 {source="drugbank"}
xref: hmdb:HMDB0000740 {source="hmdb"}
xref: kegg.compound:C07064 {source="kegg.compound"}
xref: kegg.drug:D00352 {source="kegg.drug"}
xref: kegg.glycan:G03573 {source="kegg.glycan"}
xref: pubmed:11020286 {source="pubmed"}
xref: pubmed:12927899 {source="pubmed"}
xref: pubmed:15735433 {source="pubmed"}
xref: pubmed:23353997 {source="pubmed"}
xref: pubmed:2432147 {source="pubmed"}
xref: pubmed:25300228 {source="pubmed"}
xref: pubmed:25466139 {source="pubmed"}
xref: pubmed:25586470 {source="pubmed"}
xref: pubmed:25700936 {source="pubmed"}
xref: pubmed:25800379 {source="pubmed"}
xref: pubmed:25835949 {source="pubmed"}
xref: pubmed:25916046 {source="pubmed"}
xref: pubmed:25935392 {source="pubmed"}
xref: wikipedia.en:Lactulose {source="wikipedia.en"}
is_a: CHEBI:36233 ! disaccharide
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H22O11" xsd:string
property_value: chemrof:inchi_key_string "JCQLYHFGKNRPGE-FCVZTGTOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1" xsd:string
property_value: chemrof:mass "342.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "342.11621" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2112h-1b_1-5]/1-2/a4-b1" xsd:string

[Term]
id: CHEBI:6360
name: Lactupicrin
name: Lactupicrin 
namespace: chebi_ontology
subset: 2:STAR
synonym: "Lactupicrin" RELATED [kegg.compound]
xref: cas:65725-11-3 {source="cas"}
xref: kegg.compound:C09490 {source="kegg.compound"}
xref: knapsack:C00003312 {source="knapsack"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H22O7" xsd:string
property_value: chemrof:inchi_key_string "UMVSOHBRAQTGQI-XGARDCMYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1" xsd:string
property_value: chemrof:mass "410.422" xsd:decimal
property_value: chemrof:monoisotopic_mass "410.13655" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C(CO)=CC(=O)C1=C(C)C[C@H](OC(=O)Cc1ccc(O)cc1)[C@@]1([H])C(=C)C(=O)O[C@]21[H]" xsd:string

[Term]
id: CHEBI:63798
name: 3-hydroxy-4-methoxybenzoic acid
namespace: chebi_ontology
def: "A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3." []
subset: 3:STAR
synonym: "3-hydroxy-4-methoxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-hydroxy-4-methoxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-hydroxy-p-anisic acid" RELATED [nist]
synonym: "3-Hydroxyanisic acid" RELATED [chemidplus]
synonym: "Acide isovanillique" RELATED [chemidplus]
synonym: "Isovanillic acid" RELATED [chemidplus]
xref: cas:645-08-9 {source="cas"}
xref: hmdb:HMDB0060003 {source="hmdb"}
xref: pubmed:23477143 {source="pubmed"}
xref: pubmed:24820992 {source="pubmed"}
xref: pubmed:24956816 {source="pubmed"}
xref: reaxys:2208365 {source="reaxys"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H8O4" xsd:string
property_value: chemrof:inchi_key_string "LBKFGYZQBSGRHY-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)" xsd:string
property_value: chemrof:mass "168.148" xsd:decimal
property_value: chemrof:monoisotopic_mass "168.04226" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(C(=O)O)cc1O" xsd:string

[Term]
id: CHEBI:64482
name: phosphatidylcholine
namespace: chebi_ontology
def: "A glycerophosphocholine that is glycero-3-phosphocholine bearing two acyl substituents at positions 1 and 2." []
subset: 3:STAR
synonym: "1,2-diacyl-glycero-3-phosphocholine" RELATED [uniprot_ft]
synonym: "2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC:NAME [IUPAC]
synonym: "2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate" RELATED IUPAC:NAME [iupac]
synonym: "a phosphatidylcholine (0)" RELATED [chebi]
xref: pubmed:2474544 {source="pubmed"}
is_a: CHEBI:16247 ! phospholipid
is_a: CHEBI:190516 ! organic phosphate compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H18NO8PR2" xsd:string
property_value: chemrof:mass "311.226" xsd:decimal
property_value: chemrof:monoisotopic_mass "311.077" xsd:decimal
property_value: chemrof:smiles_string "*C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(*)=O" xsd:string

[Term]
id: CHEBI:6457
name: lignin
namespace: chebi_ontology
alt_id: CHEBI:25037
def: "A polyphenylpropanoid derived from three monolignol monomers: <i>trans</i>-<em>p</em>-coumaryl alcohol, coniferol and <i>trans</i>-sinapyl alcohol. There is extensive cross-linking and no defined primary structure." []
subset: 3:STAR
xref: wikipedia.en:Lignin {source="wikipedia.en"}
is_a: CDNO:0000005 ! dietary fibre
is_a: CHEBI:26004 ! phenylpropanoid

[Term]
id: CHEBI:64709
name: organic acid
namespace: chebi_ontology
def: "Any organic molecular entity that is acidic and contains carbon in covalent linkage." []
subset: 3:STAR
synonym: "organic acids" RELATED [chebi]
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: CHEBI:64962
name: glucobrassicin(1-)
namespace: chebi_ontology
def: "An indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group." []
subset: 3:STAR
synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "glucobrassicin" RELATED [uniprot_ft]
synonym: "glucobrassicin anion" RELATED [chebi]
xref: kegg.compound:C05837 {source="kegg.compound"}
xref: metacyc.compound:CPD-1863 {source="metacyc.compound"}
xref: reaxys:4167525 {source="reaxys"}
xref: wikipedia.en:Glucobrassicin {source="wikipedia.en"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H19N2O9S2" xsd:string
property_value: chemrof:inchi_key_string "DNDNWOWHUWNBCK-JZYAIQKZSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1" xsd:string
property_value: chemrof:mass "447.467" xsd:decimal
property_value: chemrof:monoisotopic_mass "447.05375" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])ON=C(Cc1cnc2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:65004
name: (-)-secoisolariciresinol
namespace: chebi_ontology
def: "An enantiomer of secoisolariciresinol having (−)-(2<i>R</i>,3<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(-)-Secoisolariciresinol" RELATED [kegg.compound]
synonym: "(-)-secoisolariciresinol" RELATED [uniprot_ft]
synonym: "(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol" RELATED IUPAC:NAME [iupac]
synonym: "Secoisolariciresinol" RELATED [kegg.compound]
xref: cas:29388-59-8 {source="cas"}
xref: hmdb:HMDB0013692 {source="hmdb"}
xref: kegg.compound:C18167 {source="kegg.compound"}
xref: lincs.smallmolecule:LSM-5964 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-8909 {source="metacyc.compound"}
xref: pubmed:15653677 {source="pubmed"}
xref: pubmed:21837520 {source="pubmed"}
xref: pubmed:21897049 {source="pubmed"}
xref: pubmed:21958542 {source="pubmed"}
xref: pubmed:22030618 {source="pubmed"}
xref: pubmed:22037685 {source="pubmed"}
xref: pubmed:22476613 {source="pubmed"}
xref: reaxys:1893026 {source="reaxys"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H26O6" xsd:string
property_value: chemrof:inchi_key_string "PUETUDUXMCLALY-HOTGVXAUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1" xsd:string
property_value: chemrof:mass "362.422" xsd:decimal
property_value: chemrof:monoisotopic_mass "362.17294" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O" xsd:string

[Term]
id: CHEBI:65242
name: sodium chlorate
namespace: chebi_ontology
def: "An inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches." []
subset: 3:STAR
synonym: "Chlorate de sodium" RELATED [chemidplus]
synonym: "Chlorate salt of sodium" RELATED [chemidplus]
synonym: "Chloric acid, sodium salt" RELATED [chemidplus]
synonym: "NaClO3" RELATED [chebi]
synonym: "Natriumchlorat" RELATED [chebi]
synonym: "sodium chlorate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium chlorate" RELATED IUPAC:NAME [iupac]
xref: cas:7775-09-9 {source="cas"}
xref: drugbank:DBSALT002747 {source="drugbank"}
xref: kegg.compound:C18765 {source="kegg.compound"}
xref: ppdb:1126 {source="ppdb"}
xref: pubmed:22205670 {source="pubmed"}
xref: pubmed:22366135 {source="pubmed"}
xref: pubmed:27797001 {source="pubmed"}
xref: pubmed:28084674 {source="pubmed"}
xref: pubmed:28319884 {source="pubmed"}
xref: pubmed:30144278 {source="pubmed"}
xref: pubmed:38316420 {source="pubmed"}
xref: reaxys:11332523 {source="reaxys"}
xref: wikipedia.en:Sodium_chlorate {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "ClO3.Na" xsd:string
property_value: chemrof:inchi_key_string "YZHUMGUJCQRKBT-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string
property_value: chemrof:mass "106.44" xsd:decimal
property_value: chemrof:monoisotopic_mass "105.94337" xsd:decimal
property_value: chemrof:smiles_string "O=Cl(=O)[O-].[Na+]" xsd:string

[Term]
id: CHEBI:65244
name: zeinoxanthin
namespace: chebi_ontology
def: "A carotenol, the structure of which is (6'<i>R</i>)-β,ε-carotene hydroxy-substituted at C-3 with <i>R</i>-stereochemistry." []
subset: 3:STAR
synonym: "(3R,6'R)-beta,epsilon-Caroten-3-ol" RELATED [kegg.compound]
synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "3-Hydroxy-alpha-carotene" RELATED [kegg.compound]
synonym: "zeinoxanthin" RELATED [uniprot_ft]
xref: agr:IND23279956 {source="agr"}
xref: agr:IND43773139 {source="agr"}
xref: agr:IND43848538 {source="agr"}
xref: agr:IND44089448 {source="agr"}
xref: cas:24480-38-4 {source="cas"}
xref: kegg.compound:C08590 {source="kegg.compound"}
xref: knapsack:C00003770 {source="knapsack"}
xref: pubmed:14432452 {source="pubmed"}
xref: pubmed:16076118 {source="pubmed"}
xref: pubmed:16076119 {source="pubmed"}
xref: pubmed:16492736 {source="pubmed"}
xref: pubmed:18466360 {source="pubmed"}
xref: pubmed:22519635 {source="pubmed"}
xref: pubmed:3230117 {source="pubmed"}
xref: pubmed:3771449 {source="pubmed"}
xref: pubmed:8837513 {source="pubmed"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "NBZANZVJRKXVBH-NHWXEJKLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string

[Term]
id: CHEBI:65327
name: D-xylose
namespace: chebi_ontology
def: "Any xylose with <small>D</small>-configuration." []
subset: 3:STAR
xref: hmdb:HMDB0000098 {source="hmdb"}
is_a: CHEBI:18222 ! xylose
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C5H10O5" xsd:string
property_value: chemrof:mass "150.13" xsd:decimal
property_value: chemrof:monoisotopic_mass "150.05282" xsd:decimal

[Term]
id: CHEBI:6553
name: lucenin-2
namespace: chebi_ontology
def: "A <em>C</em>-glycosyl compound that is luteolin substituted by β-<small>D</small>-glucopyranosyl moieties at positions 6 and 8 respectively." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Lucenin-2" RELATED [kegg.compound]
synonym: "Luteolin 6,8-di-C-glucoside" RELATED [kegg.compound]
xref: cas:29428-58-8 {source="cas"}
xref: kegg.compound:C10102 {source="kegg.compound"}
xref: knapsack:C00006231 {source="knapsack"}
xref: lipidmaps:LMPK12110500 {source="lipidmaps"}
xref: pubmed:12591270 {source="pubmed"}
xref: pubmed:14667061 {source="pubmed"}
xref: pubmed:1484895 {source="pubmed"}
xref: pubmed:20184017 {source="pubmed"}
xref: pubmed:21111038 {source="pubmed"}
xref: reaxys:1338702 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O16" xsd:string
property_value: chemrof:inchi_key_string "ZLPSOQFIIQIIAX-VQVVXJKKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" xsd:string
property_value: chemrof:mass "610.521" xsd:decimal
property_value: chemrof:monoisotopic_mass "610.15338" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12" xsd:string

[Term]
id: CHEBI:65585
name: carnosic acid
namespace: chebi_ontology
def: "An abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (<em>Rosmarinus officinalis</em>) and common sage (<em>Salvia officinalis</em>) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity." []
subset: 3:STAR
synonym: "(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid" RELATED [iupac]
synonym: "11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid" RELATED [chebi]
synonym: "11,12-dihydroxyabieta-8,11,13-trien-20-oic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "11,12-dihydroxyabieta-8,11,13-trien-20-oic acid" RELATED IUPAC:NAME [iupac]
synonym: "Salvin" RELATED [chemidplus]
xref: cas:3650-09-7 {source="cas"}
xref: metacyc.compound:CPD-18103 {source="metacyc.compound"}
xref: pubmed:11504768 {source="pubmed"}
xref: pubmed:17177234 {source="pubmed"}
xref: pubmed:22232247 {source="pubmed"}
xref: pubmed:22246562 {source="pubmed"}
xref: pubmed:22687582 {source="pubmed"}
xref: pubmed:22828666 {source="pubmed"}
xref: pubmed:26976595 {source="pubmed"}
xref: pubmed:27694001 {source="pubmed"}
xref: pubmed:27703160 {source="pubmed"}
xref: pubmed:27716981 {source="pubmed"}
xref: pubmed:27957651 {source="pubmed"}
xref: pubmed:28008719 {source="pubmed"}
xref: pubmed:28159594 {source="pubmed"}
xref: pubmed:28282784 {source="pubmed"}
xref: pubmed:28288941 {source="pubmed"}
xref: pubmed:28343998 {source="pubmed"}
xref: pubmed:28440400 {source="pubmed"}
xref: pubmed:28674855 {source="pubmed"}
xref: pubmed:28877257 {source="pubmed"}
xref: pubmed:28887507 {source="pubmed"}
xref: pubmed:28916593 {source="pubmed"}
xref: pubmed:28918123 {source="pubmed"}
xref: pubmed:29100552 {source="pubmed"}
xref: pubmed:8229021 {source="pubmed"}
xref: reaxys:2707918 {source="reaxys"}
xref: wikipedia.en:Carnosic_acid {source="wikipedia.en"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H28O4" xsd:string
property_value: chemrof:inchi_key_string "QRYRORQUOLYVBU-VBKZILBWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1" xsd:string
property_value: chemrof:mass "332.44" xsd:decimal
property_value: chemrof:monoisotopic_mass "332.19876" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CCc3cc(C(C)C)c(O)c(O)c3[C@@]1(C(=O)O)CCCC2(C)C" xsd:string

[Term]
id: CHEBI:6570
name: lupeol
namespace: chebi_ontology
alt_id: CHEBI:132397
def: "A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3β position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables." []
subset: 3:STAR
synonym: "(3beta)-lup-20(29)-en-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta)-lup-20(29)-en-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "beta-viscol" RELATED [chemidplus]
synonym: "fagarasterol" RELATED [chemidplus]
synonym: "lupeol" RELATED [uniprot_ft]
synonym: "monogynol B" RELATED [chemidplus]
xref: cas:545-47-1 {source="cas"}
xref: kegg.compound:C08628 {source="kegg.compound"}
xref: knapsack:C00003749 {source="knapsack"}
xref: metacyc.compound:CPD-90 {source="metacyc.compound"}
xref: pubmed:10930257 {source="pubmed"}
xref: pubmed:16445885 {source="pubmed"}
xref: pubmed:17107079 {source="pubmed"}
xref: pubmed:21118697 {source="pubmed"}
xref: pubmed:21467639 {source="pubmed"}
xref: pubmed:21712449 {source="pubmed"}
xref: pubmed:9883589 {source="pubmed"}
xref: reaxys:2063497 {source="reaxys"}
is_a: CHEBI:15889 ! sterol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H50O" xsd:string
property_value: chemrof:inchi_key_string "MQYXUWHLBZFQQO-QGTGJCAVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1" xsd:string
property_value: chemrof:mass "426.729" xsd:decimal
property_value: chemrof:monoisotopic_mass "426.38617" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:65737
name: demethoxycurcumin
namespace: chebi_ontology
def: "A β-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in <em>Curcuma zedoaria</em> and <em>Etlingera elatior</em>." []
subset: 3:STAR
synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione" RELATED [chebi]
synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione" RELATED [chebi]
synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" RELATED IUPAC:NAME [iupac]
synonym: "4-hydroxycinnamoyl(feroyl)methane" RELATED [chemidplus]
synonym: "4-hydroxycinnamoyl(feruloyl)methane" RELATED [chebi]
synonym: "BHCFM" RELATED [chemidplus]
synonym: "curcuminII" RELATED [chebi]
synonym: "demethoxycurcumin" RELATED [uniprot_ft]
synonym: "feruloyl-p-hydroxycinnnamoylmethane" RELATED [chebi]
xref: cas:22608-11-3 {source="cas"}
xref: cas:24939-17-1 {source="cas"}
xref: kegg.compound:C17742 {source="kegg.compound"}
xref: metacyc.compound:CPD-12187 {source="metacyc.compound"}
xref: pubmed:12059141 {source="pubmed"}
xref: pubmed:15730265 {source="pubmed"}
xref: pubmed:17553917 {source="pubmed"}
xref: pubmed:18449507 {source="pubmed"}
xref: pubmed:18826228 {source="pubmed"}
xref: pubmed:19818349 {source="pubmed"}
xref: pubmed:22454662 {source="pubmed"}
xref: pubmed:22552297 {source="pubmed"}
xref: reaxys:5589254 {source="reaxys"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H18O5" xsd:string
property_value: chemrof:inchi_key_string "HJTVQHVGMGKONQ-LUZURFALSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+" xsd:string
property_value: chemrof:mass "338.359" xsd:decimal
property_value: chemrof:monoisotopic_mass "338.11542" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O" xsd:string

[Term]
id: CHEBI:6579
name: luteolin 7-O-(6-O-malonyl-beta-D-glucoside)
namespace: chebi_ontology
def: "A glycosyloxyflavone that is luteolin substituted by a 6-<em>O</em>-malonyl-β-<small>D</small>-glucopyranosyl moiety at position 7 via glycosidic linkage." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [kegg.compound]
synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" RELATED [chebi]
synonym: "luteolin 7-O-beta-D-(6''-O-malonyl) glucopyranoside" RELATED [chebi]
xref: cas:98767-38-5 {source="cas"}
xref: kegg.compound:C10103 {source="kegg.compound"}
xref: knapsack:C00001067 {source="knapsack"}
xref: reaxys:6554098 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H22O14" xsd:string
property_value: chemrof:inchi_key_string "RNDGJCZQVKFBPI-ASDZUOGYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1" xsd:string
property_value: chemrof:mass "534.426" xsd:decimal
property_value: chemrof:monoisotopic_mass "534.10096" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:6602
name: lycoxanthin
namespace: chebi_ontology
def: "A carotenol that is  carotenol ψ,ψ-carotene substituted by a hydroxy group." []
subset: 3:STAR
synonym: "Lycoxanthin" RELATED [kegg.compound]
synonym: "psi,psi-caroten-1-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "psi,psi-caroten-1-ol" RELATED IUPAC:NAME [iupac]
xref: agr:IND89063819 {source="agr"}
xref: cas:19891-74-8 {source="cas"}
xref: kegg.compound:C08603 {source="kegg.compound"}
xref: knapsack:C00003778 {source="knapsack"}
xref: lipidmaps:LMPR01070276 {source="lipidmaps"}
xref: patent:CN101828699 {source="patent"}
xref: patent:US2007238793 {source="patent"}
xref: pubmed:5099105 {source="pubmed"}
xref: pubmed:5112443 {source="pubmed"}
xref: reaxys:1730300 {source="reaxys"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "IFTRFNLCKUZSNG-SFEKFZNLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)CC/C=C(C)CO" xsd:string

[Term]
id: CHEBI:66046
name: 6-hydroxyluteolin 7-O-laminaribioside
namespace: chebi_ontology
def: "A glycosyloxyflavone that is 6-hydroxyluteolin attached to a β-<small>D</small>-glucopyranosyl-(1→3)-β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from <em>Globularia cordifolia</em> and <em>Globularia alypum</em>, it exhibits antioxidant activity." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "5,6,3',4'-tetrahydroxyflavone-7-O-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside" RELATED [chebi]
xref: pubmed:16124783 {source="pubmed"}
xref: reaxys:15769702 {source="reaxys"}
is_a: CHEBI:2197 ! 6-hydroxyluteolin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H30O17" xsd:string
property_value: chemrof:inchi_key_string "YNOSNIYDHUBEBU-HGKFCXGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1" xsd:string
property_value: chemrof:mass "626.52" xsd:decimal
property_value: chemrof:monoisotopic_mass "626.1483" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c(O)c2O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:66103
name: jaceosidin
namespace: chebi_ontology
def: "A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from <em>Salvia tomentosa</em> and <em>Artemisia asiatica</em>, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties." []
subset: 3:STAR
synonym: "4',5,7-trihydroxy-3',6-dimethoxyflavone" RELATED [chebi]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one" RELATED [chebi]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
xref: cas:18085-97-7 {source="cas"}
xref: lipidmaps:LMPK12111235 {source="lipidmaps"}
xref: patent:CN102697767 {source="patent"}
xref: patent:KR20060121623 {source="patent"}
xref: patent:KR20090079608 {source="patent"}
xref: pubmed:16450301 {source="pubmed"}
xref: pubmed:17404058 {source="pubmed"}
xref: pubmed:17404061 {source="pubmed"}
xref: pubmed:17996677 {source="pubmed"}
xref: pubmed:18769496 {source="pubmed"}
xref: pubmed:22619052 {source="pubmed"}
xref: reaxys:1265265 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H14O7" xsd:string
property_value: chemrof:inchi_key_string "GLAAQZFBFGEBPS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3" xsd:string
property_value: chemrof:mass "330.292" xsd:decimal
property_value: chemrof:monoisotopic_mass "330.07395" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O" xsd:string

[Term]
id: CHEBI:66331
name: xanthohumol
namespace: chebi_ontology
def: "A member of the class of chalcones that is <i>trans</i>-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from <em>Humulus lupulus</em>, it induces apoptosis in human malignant glioblastoma cells." []
subset: 3:STAR
synonym: "(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" RELATED IUPAC:NAME [iupac]
synonym: "2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone" RELATED [chebi]
synonym: "xanthohumol" RELATED [uniprot_ft]
xref: cas:6754-58-1 {source="cas"}
xref: hmdb:HMDB0037479 {source="hmdb"}
xref: kegg.compound:C16417 {source="kegg.compound"}
xref: knapsack:C00007099 {source="knapsack"}
xref: lipidmaps:LMPK12120294 {source="lipidmaps"}
xref: metacyc.compound:CPD-7119 {source="metacyc.compound"}
xref: patent:EP2579862 {source="patent"}
xref: patent:WO2009126320 {source="patent"}
xref: pubmed:14670594 {source="pubmed"}
xref: pubmed:15550272 {source="pubmed"}
xref: pubmed:15679315 {source="pubmed"}
xref: pubmed:15723722 {source="pubmed"}
xref: pubmed:19634869 {source="pubmed"}
xref: pubmed:22111577 {source="pubmed"}
xref: reaxys:2226282 {source="reaxys"}
xref: wikipedia.en:Xanthohumol {source="wikipedia.en"}
is_a: CHEBI:23086 ! chalcones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H22O5" xsd:string
property_value: chemrof:inchi_key_string "ORXQGKIUCDPEAJ-YRNVUSSQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+" xsd:string
property_value: chemrof:mass "354.402" xsd:decimal
property_value: chemrof:monoisotopic_mass "354.14672" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:6636
name: magnesium dichloride
namespace: chebi_ontology
def: "A magnesium salt comprising of two chlorine atoms bound to a magnesium atom." []
subset: 3:STAR
synonym: "[MgCl2]" RELATED [molbase]
synonym: "Magnesium chloride" RELATED [kegg.compound]
synonym: "Magnesium chloride anhydrous" RELATED [kegg.compound]
synonym: "magnesium dichloride" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium dichloride" RELATED IUPAC:NAME [iupac]
synonym: "Magnesiumchlorid" RELATED [chebi]
synonym: "MgCl2" RELATED [iupac]
xref: cas:7786-30-3 {source="cas"}
xref: gmelin:9305 {source="gmelin"}
xref: kegg.compound:C07755 {source="kegg.compound"}
xref: molbase:1868 {source="molbase"}
xref: reaxys:8128169 {source="reaxys"}
is_a: CHEBI:190297 ! inorganic magnesium salt
is_a: CHEBI:36093 ! inorganic chloride
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2Cl.Mg" xsd:string
property_value: chemrof:inchi_key_string "TWRXJAOTZQYOKJ-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2" xsd:string
property_value: chemrof:mass "95.211" xsd:decimal
property_value: chemrof:monoisotopic_mass "93.92275" xsd:decimal
property_value: chemrof:smiles_string "[Cl-].[Cl-].[Mg+2]" xsd:string

[Term]
id: CHEBI:66395
name: miquelianin
namespace: chebi_ontology
def: "A quercetin <em>O</em>-glycoside that consists of quercetin attached to a β-<small>D</small>-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from <em>Salvia</em> and <em>Phaseolus vulgaris</em>, it exhibits antioxidant and antidepressant activities." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "quercetin 3-O-glucuronide" RELATED [hmdb]
synonym: "quercetin-3-O-beta-D-glucuronopyranoside" RELATED [chebi]
synonym: "quercetin-3-O-glucoronoside" RELATED [chebi]
synonym: "quercituron" RELATED [chemidplus]
xref: cas:22688-79-5 {source="cas"}
xref: hmdb:HMDB0029212 {source="hmdb"}
xref: lipidmaps:LMPK12112173 {source="lipidmaps"}
xref: pubmed:10479312 {source="pubmed"}
xref: pubmed:11809447 {source="pubmed"}
xref: pubmed:14735439 {source="pubmed"}
xref: pubmed:15742803 {source="pubmed"}
xref: pubmed:16521111 {source="pubmed"}
xref: pubmed:18618463 {source="pubmed"}
xref: reaxys:72004 {source="reaxys"}
xref: wikipedia.en:Miquelianin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H18O13" xsd:string
property_value: chemrof:inchi_key_string "DUBCCGAQYVUYEU-ZUGPOPFOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1" xsd:string
property_value: chemrof:mass "478.362" xsd:decimal
property_value: chemrof:monoisotopic_mass "478.07474" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:6650
name: malic acid
namespace: chebi_ontology
def: "A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group." []
subset: 3:STAR
synonym: "2-Hydroxybutanedioic acid" RELATED [kegg.compound]
synonym: "2-hydroxybutanedioic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxybutanedioic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Hydroxyethane-1,2-dicarboxylic acid" RELATED [hmdb]
synonym: "2-Hydroxysuccinic acid" RELATED [hmdb]
synonym: "Aepfelsaeure" RELATED [chebi]
synonym: "alpha-hydroxysuccinic acid" RELATED [hmdb]
synonym: "apple acid" RELATED [nist]
synonym: "DL-Malic acid" RELATED [hmdb]
synonym: "E296" RELATED [chebi]
synonym: "H2mal" RELATED [iupac]
synonym: "hydroxybutanedioic acid" RELATED [nist]
synonym: "hydroxysuccinic acid" RELATED [nist]
synonym: "Malic acid" RELATED [kegg.compound]
xref: cas:6915-15-7 {source="cas"}
xref: gmelin:3325 {source="gmelin"}
xref: hmdb:HMDB0000744 {source="hmdb"}
xref: kegg.compound:C00711 {source="kegg.compound"}
xref: kegg.drug:D04843 {source="kegg.drug"}
xref: metacyc.compound:RS-Malate {source="metacyc.compound"}
xref: ppdb:1352 {source="ppdb"}
xref: pubmed:15767321 {source="pubmed"}
xref: pubmed:17190852 {source="pubmed"}
xref: pubmed:17439666 {source="pubmed"}
xref: pubmed:17896933 {source="pubmed"}
xref: pubmed:19743855 {source="pubmed"}
xref: pubmed:22411507 {source="pubmed"}
xref: reaxys:1723539 {source="reaxys"}
xref: wikipedia.en:Malic_acid {source="wikipedia.en"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H6O5" xsd:string
property_value: chemrof:inchi_key_string "BJEPYKJPYRNKOW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" xsd:string
property_value: chemrof:mass "134.087" xsd:decimal
property_value: chemrof:monoisotopic_mass "134.02152" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(O)C(=O)O" xsd:string

[Term]
id: CHEBI:6674
name: malvidin
namespace: chebi_ontology
def: "An anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'." []
subset: 3:STAR
synonym: "3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion" RELATED [chemidplus]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium" RELATED IUPAC:NAME [iupac]
synonym: "Malvidin" RELATED [kegg.compound]
xref: cas:10463-84-0 {source="cas"}
xref: kegg.compound:C08716 {source="kegg.compound"}
xref: knapsack:C00020647 {source="knapsack"}
xref: lipidmaps:LMPK12010004 {source="lipidmaps"}
xref: metacyc.compound:CPD-15051 {source="metacyc.compound"}
xref: pubmed:23755222 {source="pubmed"}
xref: reaxys:1691742 {source="reaxys"}
xref: wikipedia.en:Malvidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H15O7" xsd:string
property_value: chemrof:inchi_key_string "KZMACGJDUUWFCH-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1" xsd:string
property_value: chemrof:mass "331.3" xsd:decimal
property_value: chemrof:monoisotopic_mass "331.08123" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O" xsd:string

[Term]
id: CHEBI:66773
name: (2S)-poncirin
namespace: chebi_ontology
alt_id: CHEBI:8332
def: "A  flavanone glycoside that is  4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (α-<small>L</small>-rhamnopyranosyl-(1→2)-β-<small>D</small>-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of <em>Poncirus trifoliata</em> and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E<small><sub>2</sub></small> and interleukin-6 (IL-6) production." []
subset: 3:STAR
synonym: "(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Citrifolioside" RELATED [hmdb]
synonym: "Isosakuranetin 7-O-neohesperidoside" RELATED [kegg.compound]
synonym: "Isosakuranetin-7-O-beta-D-neohesperidoside" RELATED [hmdb]
synonym: "poncirin" RELATED []
xref: agr:IND500894135 {source="agr"}
xref: cas:14941-08-3 {source="cas"}
xref: hmdb:HMDB0037487 {source="hmdb"}
xref: kegg.compound:C09830 {source="kegg.compound"}
xref: knapsack:C00000995 {source="knapsack"}
xref: pubmed:17666859 {source="pubmed"}
xref: reaxys:74301 {source="reaxys"}
xref: wikipedia.en:Poncirin {source="wikipedia.en"}
is_a: CHEBI:27552 ! 4'-methoxy-5,7-dihydroxyflavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H34O14" xsd:string
property_value: chemrof:inchi_key_string "NLAWPKPYBMEWIR-SKYQDXIQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1" xsd:string
property_value: chemrof:mass "594.566" xsd:decimal
property_value: chemrof:monoisotopic_mass "594.19486" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]1(O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(OC)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:6698
name: (-)-matairesinol
namespace: chebi_ontology
alt_id: CHEBI:43819
alt_id: CHEBI:65005
def: "A lignan that is γ-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3<i>R</i>,4<i>R</i>-diastereomer)." []
subset: 3:STAR
synonym: "(-)-matairesinol" RELATED [uniprot_ft]
synonym: "(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one" RELATED IUPAC:NAME [iupac]
synonym: "3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone" RELATED [chemidplus]
synonym: "Artigenin congener" RELATED [drugbank]
synonym: "Matairesinol" RELATED [kegg.compound]
xref: cas:580-72-3 {source="cas"}
xref: chemspider:106491 {source="chemspider"}
xref: drugbank:DB04200 {source="drugbank"}
xref: kegg.compound:C10682 {source="kegg.compound"}
xref: knapsack:C00000606 {source="knapsack"}
xref: metacyc.compound:CPD-8912 {source="metacyc.compound"}
xref: pdb-ccd:MAX {source="pdb-ccd"}
xref: pubmed:15653677 {source="pubmed"}
xref: pubmed:19935713 {source="pubmed"}
xref: pubmed:20734328 {source="pubmed"}
xref: pubmed:21315909 {source="pubmed"}
xref: pubmed:21522091 {source="pubmed"}
xref: pubmed:21597179 {source="pubmed"}
xref: pubmed:21736835 {source="pubmed"}
xref: pubmed:22037685 {source="pubmed"}
xref: pubmed:22113872 {source="pubmed"}
xref: pubmed:22396124 {source="pubmed"}
xref: pubmed:22483751 {source="pubmed"}
xref: pubmed:22646817 {source="pubmed"}
xref: reaxys:93883 {source="reaxys"}
xref: wikipedia.en:Matairesinol {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H22O6" xsd:string
property_value: chemrof:inchi_key_string "MATGKVZWFZHCLI-LSDHHAIUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1" xsd:string
property_value: chemrof:mass "358.39" xsd:decimal
property_value: chemrof:monoisotopic_mass "358.14164" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O" xsd:string

[Term]
id: CHEBI:6699
name: Matricin
name: Matricin 
namespace: chebi_ontology
subset: 2:STAR
synonym: "Matricin" RELATED [kegg.compound]
xref: cas:29041-35-8 {source="cas"}
xref: kegg.compound:C09499 {source="kegg.compound"}
xref: knapsack:C00003321 {source="knapsack"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H22O5" xsd:string
property_value: chemrof:inchi_key_string "SYTRJRUSWMMZLV-VQGWEXQJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1" xsd:string
property_value: chemrof:mass "306.358" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.14672" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12[C@@H](OC(C)=O)CC(C)=C3C=C[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C" xsd:string

[Term]
id: CHEBI:67016
name: tetrahydrofolate
namespace: chebi_ontology
def: "A folate obtained by deprotonation of any tetrahydrofolic acid." []
subset: 3:STAR
synonym: "tetrahydrofolate anion" RELATED [chebi]
synonym: "tetrahydrofolate anions" RELATED [chebi]
synonym: "tetrahydrofolates" RELATED [chebi]
is_a: CHEBI:176842 ! vitamin B9

[Term]
id: CHEBI:67188
name: 9-cis-beta-carotene
namespace: chebi_ontology
def: "A carotenoid having the structure of β-carotene but with a <i>cis</i> double bond at the 9,10-position." []
subset: 3:STAR
synonym: "(9Z)-beta-carotene" RELATED [chebi]
synonym: "9-cis-beta,beta-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "9-cis-beta,beta-carotene" RELATED IUPAC:NAME [iupac]
synonym: "9-cis-beta-carotene" RELATED [uniprot_ft]
synonym: "beta-carotene-cis" EXACT []
synonym: "neo-beta-carotene U" RELATED [chebi]
xref: kegg.compound:C20484 {source="kegg.compound"}
xref: metacyc.compound:CPD-14646 {source="metacyc.compound"}
xref: pubmed:11779551 {source="pubmed"}
xref: pubmed:15607227 {source="pubmed"}
xref: pubmed:16356710 {source="pubmed"}
xref: pubmed:18052099 {source="pubmed"}
xref: pubmed:19053383 {source="pubmed"}
xref: pubmed:19562494 {source="pubmed"}
xref: pubmed:19955196 {source="pubmed"}
xref: pubmed:20359248 {source="pubmed"}
xref: pubmed:22422982 {source="pubmed"}
xref: pubmed:29666392 {source="pubmed"}
xref: pubmed:7666004 {source="pubmed"}
xref: pubmed:7762525 {source="pubmed"}
xref: pubmed:7769976 {source="pubmed"}
xref: pubmed:8053676 {source="pubmed"}
xref: pubmed:8694017 {source="pubmed"}
is_a: CHEBI:17579 ! beta-carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56" xsd:string
property_value: chemrof:inchi_key_string "OENHQHLEOONYIE-BVZAMQQESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+" xsd:string
property_value: chemrof:mass "536.888" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.4382" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:67244
name: (-)-lariciresinol
namespace: chebi_ontology
def: "A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2<i>R</i>,3<i>S</i>,4<i>S</i>-diastereomer)." []
subset: 3:STAR
synonym: "(-)-lariciresinol" RELATED [uniprot_ft]
synonym: "4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" RELATED IUPAC:NAME [iupac]
synonym: "Lariciresinol" RELATED [chemidplus]
xref: cas:83327-19-9 {source="cas"}
xref: metacyc.compound:CPD-8908 {source="metacyc.compound"}
xref: pubmed:21679690 {source="pubmed"}
xref: pubmed:22218086 {source="pubmed"}
xref: pubmed:22466741 {source="pubmed"}
xref: pubmed:8262939 {source="pubmed"}
xref: reaxys:5622895 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H24O6" xsd:string
property_value: chemrof:inchi_key_string "MHXCIKYXNYCMHY-SXGZJXTBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1" xsd:string
property_value: chemrof:mass "360.406" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.15729" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O" xsd:string

[Term]
id: CHEBI:67246
name: (+)-lariciresinol
namespace: chebi_ontology
def: "A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2<i>S</i>,3<i>R</i>,4<i>R</i>-diastereomer)." []
subset: 3:STAR
synonym: "(+)-lariciresinol" RELATED [uniprot_ft]
synonym: "4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol" RELATED IUPAC:NAME [iupac]
synonym: "Lariciresinol" RELATED [chemidplus]
xref: cas:27003-73-2 {source="cas"}
xref: cas:83327-19-9 {source="cas"}
xref: kegg.compound:C10646 {source="kegg.compound"}
xref: knapsack:C00000602 {source="knapsack"}
xref: metacyc.compound:CPD-8907 {source="metacyc.compound"}
xref: pubmed:21138310 {source="pubmed"}
xref: pubmed:21679690 {source="pubmed"}
xref: pubmed:21973054 {source="pubmed"}
xref: pubmed:22218086 {source="pubmed"}
xref: pubmed:8262939 {source="pubmed"}
xref: wikipedia.en:Lariciresinol {source="wikipedia.en"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H24O6" xsd:string
property_value: chemrof:inchi_key_string "MHXCIKYXNYCMHY-AUSJPIAWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1" xsd:string
property_value: chemrof:mass "360.406" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.15729" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O" xsd:string

[Term]
id: CHEBI:67347
name: (+)-pisatin
namespace: chebi_ontology
alt_id: CHEBI:8250
def: "A member of the class of pterocarpans that is the 3-<em>O</em>-methyl ether of (+)-6a-hydroxymaackiain (the 6a<i>R</i>,12a<i>R</i> stereoisomer). A phytoalexin found in pods of garden peas (<em>Pisum sativum</em>) and other plants of the pea family, including <em>Tephrosia candida</em>." []
subset: 3:STAR
synonym: "(+)-pisatin" RELATED [uniprot_ft]
synonym: "(6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol" RELATED IUPAC:NAME [iupac]
synonym: "(6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol" RELATED [chemidplus]
synonym: "(6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan" RELATED [chebi]
synonym: "6a-hydroxy-3-methoxy-8,9-methylenedioxypterocarpan" RELATED [chebi]
synonym: "Pisatin" RELATED [kegg.compound]
xref: cas:469-01-2 {source="cas"}
xref: hmdb:HMDB0033732 {source="hmdb"}
xref: kegg.compound:C10516 {source="kegg.compound"}
xref: knapsack:C00000651 {source="knapsack"}
xref: lipidmaps:LMPK12070126 {source="lipidmaps"}
xref: metacyc.compound:CPD-3944 {source="metacyc.compound"}
xref: pubmed:13734533 {source="pubmed"}
xref: pubmed:17707445 {source="pubmed"}
xref: pubmed:21510635 {source="pubmed"}
xref: reaxys:5856502 {source="reaxys"}
is_a: CHEBI:26377 ! pterocarpans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H14O6" xsd:string
property_value: chemrof:inchi_key_string "LZMRDTLRSDRUSU-SJORKVTESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1" xsd:string
property_value: chemrof:mass "314.293" xsd:decimal
property_value: chemrof:monoisotopic_mass "314.07904" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12Oc3cc4c(cc3[C@@]1(O)COc1cc(OC)ccc12)OCO4" xsd:string

[Term]
id: CHEBI:67486
name: quercetin 3-O-beta-D-galactopyranoside
namespace: chebi_ontology
alt_id: CHEBI:5836
def: "A quercetin <em>O</em>-glycoside that is quercetin with a β-<small>D</small>-galactosyl residue attached at position 3. Isolated from <em>Artemisia capillaris</em>, it exhibits hepatoprotective activity." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Hyperin" RELATED [kegg.compound]
synonym: "Hyperoside" RELATED [chemidplus]
synonym: "Quercetin 3-galactoside" RELATED [kegg.compound]
synonym: "quercetin 3-O-galactoside" RELATED [chebi]
xref: cas:482-36-0 {source="cas"}
xref: hmdb:HMDB0030775 {source="hmdb"}
xref: kegg.compound:C10073 {source="kegg.compound"}
xref: knapsack:C00005372 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5907 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12112041 {source="lipidmaps"}
xref: pubmed:21428416 {source="pubmed"}
xref: pubmed:22324400 {source="pubmed"}
xref: pubmed:23220618 {source="pubmed"}
xref: pubmed:23291593 {source="pubmed"}
xref: pubmed:23835282 {source="pubmed"}
xref: pubmed:24173369 {source="pubmed"}
xref: reaxys:100990 {source="reaxys"}
xref: wikipedia.en:Hyperoside {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O12" xsd:string
property_value: chemrof:inchi_key_string "OVSQVDMCBVZWGM-DTGCRPNFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1" xsd:string
property_value: chemrof:mass "464.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "464.09548" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:67939
name: erythrodiol
namespace: chebi_ontology
def: "A pentacyclic triterpenoid that is β-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in <em>Rhododendron ferrugineum</em> and other <em>Rhododendron</em> species." []
subset: 3:STAR
synonym: "(3beta)-olean-12-ene-3,28-diol" RELATED [chemidplus]
synonym: "3beta,28-dihydroxy-ole-12-ene" RELATED [chebi]
synonym: "3beta-erythrodiol" RELATED [metacyc.compound]
synonym: "erythrodiol" RELATED [uniprot_ft]
synonym: "olean-12-ene-3beta,28-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "olean-12-ene-3beta,28-diol" RELATED IUPAC:NAME [iupac]
synonym: "oleanolic alcohol" RELATED [chebi]
xref: agr:IND21806547 {source="agr"}
xref: agr:IND43745334 {source="agr"}
xref: cas:545-48-2 {source="cas"}
xref: hmdb:HMDB0002360 {source="hmdb"}
xref: knapsack:C00019065 {source="knapsack"}
xref: metacyc.compound:CPD-14499 {source="metacyc.compound"}
xref: pubmed:15522132 {source="pubmed"}
xref: pubmed:18384095 {source="pubmed"}
xref: pubmed:21443171 {source="pubmed"}
xref: pubmed:23587059 {source="pubmed"}
xref: reaxys:2340203 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H50O2" xsd:string
property_value: chemrof:inchi_key_string "PSZDOEIIIJFCFE-OSQDELBUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1" xsd:string
property_value: chemrof:mass "442.728" xsd:decimal
property_value: chemrof:monoisotopic_mass "442.38108" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(CO)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:67991
name: (20S)-ginsenoside Rg3
namespace: chebi_ontology
def: "A ginsenoside found in <em>Panax ginseng</em> and <em>Panax japonicus</em> var. <em>major</em> that is dammarane which is substituted by hydroxy groups at the 3β, 12β and 20 <em>pro</em>-<i>S</i> positions, in which the hydroxy group at position 3 has been converted to the corresponding β-<small>D</small>-glucopyranosyl-β-<small>D</small>-glucopyranoside, and in which a double bond has been introduced at the 24-25 position." []
subset: 3:STAR
synonym: "(20S)-ginsenoside Rg3" RELATED [uniprot_ft]
synonym: "(20S)-propanaxadiol" RELATED [chemidplus]
synonym: "(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "20S-propanaxadiol" RELATED [chemidplus]
synonym: "dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-" RELATED [chemidplus]
synonym: "ginsenoside Rg3" RELATED [chebi]
synonym: "ginsenoside Rg3" RELATED [chemidplus]
xref: cas:14197-60-5 {source="cas"}
xref: hmdb:HMDB0039546 {source="hmdb"}
xref: metacyc.compound:CPD-12102 {source="metacyc.compound"}
xref: pubmed:18256474 {source="pubmed"}
xref: pubmed:21417387 {source="pubmed"}
xref: pubmed:21987607 {source="pubmed"}
xref: pubmed:22253055 {source="pubmed"}
xref: pubmed:22310172 {source="pubmed"}
xref: pubmed:22366885 {source="pubmed"}
xref: pubmed:22406998 {source="pubmed"}
xref: pubmed:22427454 {source="pubmed"}
xref: pubmed:22454193 {source="pubmed"}
xref: pubmed:22922739 {source="pubmed"}
xref: pubmed:22975507 {source="pubmed"}
xref: pubmed:23053497 {source="pubmed"}
xref: pubmed:23054007 {source="pubmed"}
xref: pubmed:23074894 {source="pubmed"}
xref: pubmed:23628402 {source="pubmed"}
xref: pubmed:23649337 {source="pubmed"}
xref: pubmed:23717166 {source="pubmed"}
xref: pubmed:23750847 {source="pubmed"}
xref: pubmed:23766864 {source="pubmed"}
xref: pubmed:23783960 {source="pubmed"}
xref: pubmed:23790926 {source="pubmed"}
xref: reaxys:5720812 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H72O13" xsd:string
property_value: chemrof:inchi_key_string "RWXIFXNRCLMQCD-JBVRGBGGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1" xsd:string
property_value: chemrof:mass "785.025" xsd:decimal
property_value: chemrof:monoisotopic_mass "784.49729" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:68329
name: syringic acid
namespace: chebi_ontology
alt_id: CHEBI:9379
def: "A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid." []
subset: 3:STAR
synonym: "4-hydroxy-3,5-dimethoxybenzoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxy-3,5-dimethoxybenzoic acid" RELATED IUPAC:NAME [iupac]
synonym: "Cedar acid" RELATED [chebi]
synonym: "Gallic acid 3,5-dimethyl ether" RELATED [kegg.compound]
xref: cas:530-57-4 {source="cas"}
xref: kegg.compound:C10833 {source="kegg.compound"}
xref: knapsack:C00002674 {source="knapsack"}
xref: lincs.smallmolecule:LSM-19009 {source="lincs.smallmolecule"}
xref: pubmed:21192716 {source="pubmed"}
xref: pubmed:21261296 {source="pubmed"}
xref: reaxys:2115262 {source="reaxys"}
xref: wikipedia.en:Syringic_acid {source="wikipedia.en"}
is_a: CHEBI:24676 ! hydroxybenzoic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O5" xsd:string
property_value: chemrof:inchi_key_string "JMSVCTWVEWCHDZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)" xsd:string
property_value: chemrof:mass "198.174" xsd:decimal
property_value: chemrof:monoisotopic_mass "198.05282" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C(=O)O)cc(OC)c1O" xsd:string

[Term]
id: CHEBI:68352
name: quercetin 3-O-beta-D-glucopyranoside
namespace: chebi_ontology
def: "A quercetin <em>O</em>-glucoside that is quercetin with a β-<small>D</small>-glucosyl residue attached at position 3. Isolated from <em>Lepisorus contortus</em>, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells" []
subset: 3:STAR
synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [kegg.compound]
synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "isoquercetin" RELATED [chebi]
synonym: "Isoquercitrin" RELATED [kegg.compound]
synonym: "Isotrifoliin" RELATED [kegg.compound]
xref: cas:21637-25-2 {source="cas"}
xref: cas:482-35-9 {source="cas"}
xref: hmdb:HMDB0037362 {source="hmdb"}
xref: kegg.compound:C05623 {source="kegg.compound"}
xref: knapsack:C00005373 {source="knapsack"}
xref: lincs.smallmolecule:LSM-5818 {source="lincs.smallmolecule"}
xref: pdb-ccd:HW2 {source="pdb-ccd"}
xref: pubmed:21261296 {source="pubmed"}
xref: pubmed:23856528 {source="pubmed"}
xref: pubmed:28702430 {source="pubmed"}
xref: pubmed:29141065 {source="pubmed"}
xref: pubmed:29317330 {source="pubmed"}
xref: pubmed:29852784 {source="pubmed"}
xref: pubmed:30365939 {source="pubmed"}
xref: pubmed:30652973 {source="pubmed"}
xref: pubmed:30817903 {source="pubmed"}
xref: pubmed:31063809 {source="pubmed"}
xref: pubmed:31271108 {source="pubmed"}
xref: pubmed:31315526 {source="pubmed"}
xref: pubmed:31441715 {source="pubmed"}
xref: pubmed:31500646 {source="pubmed"}
xref: pubmed:31577306 {source="pubmed"}
xref: pubmed:31639004 {source="pubmed"}
xref: pubmed:31677037 {source="pubmed"}
xref: pubmed:31679851 {source="pubmed"}
xref: pubmed:31712059 {source="pubmed"}
xref: pubmed:31715232 {source="pubmed"}
xref: pubmed:31844103 {source="pubmed"}
xref: pubmed:31870463 {source="pubmed"}
xref: reaxys:100989 {source="reaxys"}
xref: wikipedia.en:Isoquercetin {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O12" xsd:string
property_value: chemrof:inchi_key_string "OVSQVDMCBVZWGM-QSOFNFLRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" xsd:string
property_value: chemrof:mass "464.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "464.09548" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:68428
name: maltitol
namespace: chebi_ontology
def: "An α-<small>D</small>-glucoside consisting of <small>D</small>-glucitol having an α-<small>D</small>-glucosyl residue attached at the 4-position. Used as a sugar substitute." []
subset: 3:STAR
synonym: "(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol" RELATED [iupac]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucitol" RELATED [iupac]
synonym: "alpha-D-Glc-(1->4)-D-Glc-ol" RELATED [chebi]
synonym: "alpha-D-Glcp-(1->4)-D-Glc-ol" RELATED [chebi]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucitol" RELATED IUPAC:NAME [iupac]
synonym: "alpha-D-glucosyl-(1->4)-D-glucitol" RELATED [chebi]
synonym: "D-Maltitol" RELATED [chemidplus]
xref: cas:585-88-6 {source="cas"}
xref: glygen:G24381FI {source="glygen"}
xref: glytoucan:G24381FI {source="glytoucan"}
xref: hmdb:HMDB0002928 {source="hmdb"}
xref: kegg.drug:D04845 {source="kegg.drug"}
xref: metacyc.compound:CPD-3609 {source="metacyc.compound"}
xref: pubmed:15063216 {source="pubmed"}
xref: pubmed:20370946 {source="pubmed"}
xref: pubmed:20465435 {source="pubmed"}
xref: pubmed:21179684 {source="pubmed"}
xref: pubmed:21481716 {source="pubmed"}
xref: pubmed:21834103 {source="pubmed"}
xref: pubmed:21951305 {source="pubmed"}
xref: pubmed:22585934 {source="pubmed"}
xref: pubmed:22735334 {source="pubmed"}
xref: reaxys:89983 {source="reaxys"}
xref: wikipedia.en:Maltitol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H24O11" xsd:string
property_value: chemrof:inchi_key_string "VQHSOMBJVWLPSR-WUJBLJFYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1" xsd:string
property_value: chemrof:mass "344.313" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.13186" xsd:decimal
property_value: chemrof:smiles_string "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[h2122h][a2122h-1a_1-5]/1-2/a4-b1" xsd:string

[Term]
id: CHEBI:68465
is_a: CHEBI:24676 ! hydroxybenzoic acid

[Term]
id: CHEBI:69304
name: cinnamtannin B-1
namespace: chebi_ontology
def: "A  proanthocyanidin found in <em>Cinnamomum cassia</em> and <em>Cinnamomum zeylanicum</em>." []
subset: 3:STAR
synonym: "(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol" RELATED IUPAC:NAME [iupac]
xref: kegg.compound:C17631 {source="kegg.compound"}
xref: pubmed:21875098 {source="pubmed"}
xref: reaxys:4227704 {source="reaxys"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C45H36O18" xsd:string
property_value: chemrof:inchi_key_string "BYSRPHRKESMCPO-LQNPQWRQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1" xsd:string
property_value: chemrof:mass "864.765" xsd:decimal
property_value: chemrof:monoisotopic_mass "864.19016" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12c3c(O)cc(O)cc3O[C@@](c3ccc(O)c(O)c3)(Oc3cc(O)c4c(c31)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3)[C@@H]2O" xsd:string

[Term]
id: CHEBI:69437
name: orobol
namespace: chebi_ontology
alt_id: CHEBI:7786
def: "A member of the class of  7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of <em>Cordyceps sinensis</em>." []
subset: 3:STAR
synonym: "3',4',5,7-tetrahydroxyisoflavone" RELATED [chebi]
synonym: "3'-hydroxygenistein" RELATED [chebi]
synonym: "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one" RELATED [chemidplus]
synonym: "isoluteolin" RELATED [chemidplus]
synonym: "norsantal" RELATED [lipidmaps]
synonym: "santol" RELATED [chebi]
xref: cas:480-23-9 {source="cas"}
xref: hmdb:HMDB0041658 {source="hmdb"}
xref: kegg.compound:C10510 {source="kegg.compound"}
xref: knapsack:C00002554 {source="knapsack"}
xref: lipidmaps:LMPK12050251 {source="lipidmaps"}
xref: pubmed:1734888 {source="pubmed"}
xref: pubmed:19637114 {source="pubmed"}
xref: pubmed:21312307 {source="pubmed"}
xref: pubmed:21848266 {source="pubmed"}
xref: pubmed:23698223 {source="pubmed"}
xref: reaxys:292790 {source="reaxys"}
xref: wikipedia.en:Orobol {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O6" xsd:string
property_value: chemrof:inchi_key_string "IOYHCQBYQJQBSK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H" xsd:string
property_value: chemrof:mass "286.239" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:69581
name: Paeonol
namespace: chebi_ontology
alt_id: CHEBI:7890
subset: 2:STAR
synonym: "1-(2-Hydroxy-4-methoxyphenyl)ethanone" RELATED [chebi]
synonym: "4-O-Methylresacetophenone" RELATED [chebi]
synonym: "Paeonol" RELATED [kegg.compound]
xref: cas:552-41-0 {source="cas"}
xref: kegg.compound:C10712 {source="kegg.compound"}
xref: knapsack:C00002704 {source="knapsack"}
xref: lincs.smallmolecule:LSM-24937 {source="lincs.smallmolecule"}
xref: pubmed:21954959 {source="pubmed"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O3" xsd:string
property_value: chemrof:inchi_key_string "UILPJVPSNHJFIK-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3" xsd:string
property_value: chemrof:mass "166.176" xsd:decimal
property_value: chemrof:monoisotopic_mass "166.06299" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(C(C)=O)c(O)c1" xsd:string

[Term]
id: CHEBI:70082
name: myricitrin
namespace: chebi_ontology
alt_id: CHEBI:7054
def: "A glycosyloxyflavone that consists of myricetin attached to a α-<small>L</small>-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from <em>Myrica cerifera</em>, it exhibits anti-allergic activity." []
subset: 3:STAR
synonym: "3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one" RELATED [chebi]
synonym: "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "myricetin 3-O-alpha-L-rhamnopyranoside" RELATED [chebi]
synonym: "Myricetin 3-O-rhamnoside" RELATED [kegg.compound]
synonym: "Myricitrin" RELATED [kegg.compound]
synonym: "Myricitroside" RELATED [chemidplus]
xref: cas:17912-87-7 {source="cas"}
xref: hmdb:HMDB0034360 {source="hmdb"}
xref: kegg.compound:C10108 {source="kegg.compound"}
xref: knapsack:C00005730 {source="knapsack"}
xref: lipidmaps:LMPK12112436 {source="lipidmaps"}
xref: patent:US2012015090 {source="patent"}
xref: patent:WO2010110334 {source="patent"}
xref: pubmed:21141876 {source="pubmed"}
xref: pubmed:21315136 {source="pubmed"}
xref: pubmed:21328132 {source="pubmed"}
xref: pubmed:21689712 {source="pubmed"}
xref: pubmed:23123269 {source="pubmed"}
xref: pubmed:23265454 {source="pubmed"}
xref: reaxys:69806 {source="reaxys"}
xref: wikipedia.en:Myricitrin {source="wikipedia.en"}
is_a: CHEBI:18152 ! myricetin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O12" xsd:string
property_value: chemrof:inchi_key_string "DCYOADKBABEMIQ-OWMUPTOHSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1" xsd:string
property_value: chemrof:mass "464.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "464.09548" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:70253
name: 4'-O-methylepigallocatechin
namespace: chebi_ontology
subset: 2:STAR
synonym: "(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [chebi]
synonym: "Ourateacatechin" RELATED [chebi]
xref: pubmed:21080642 {source="pubmed"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O7" xsd:string
property_value: chemrof:inchi_key_string "ITDYPNOEEHONAH-UKRRQHHQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1" xsd:string
property_value: chemrof:mass "320.297" xsd:decimal
property_value: chemrof:monoisotopic_mass "320.0896" xsd:decimal
property_value: chemrof:smiles_string "COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O" xsd:string

[Term]
id: CHEBI:70254
name: 3'-O-methylepicatechin
namespace: chebi_ontology
subset: 2:STAR
synonym: "(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [chebi]
synonym: "Symplocosidin" RELATED [chebi]
xref: hmdb:HMDB0029175 {source="hmdb"}
xref: pubmed:21080642 {source="pubmed"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O6" xsd:string
property_value: chemrof:inchi_key_string "NJHJXXLBWQXMRO-CZUORRHYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1" xsd:string
property_value: chemrof:mass "304.298" xsd:decimal
property_value: chemrof:monoisotopic_mass "304.09469" xsd:decimal
property_value: chemrof:smiles_string "COc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O" xsd:string

[Term]
id: CHEBI:70255
name: (-)-epicatechin-3-O-gallate
namespace: chebi_ontology
def: "A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3<i>R</i>)-hydroxy group of epicatechin. A natural product found in <em>Parapiptadenia rigida</em>." []
subset: 3:STAR
synonym: "(-)-cis-3,3',4',5,7-pentahydroxyflavane 3-gallate" RELATED [hmdb]
synonym: "3-gallate(-)-epicatechol" RELATED [hmdb]
synonym: "3-O-galloylepicatechin" RELATED [hmdb]
synonym: "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" EXACT IUPAC:NAME [IUPAC]
synonym: "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" RELATED IUPAC:NAME [iupac]
synonym: "ECG" RELATED [hmdb]
synonym: "Teatannin" RELATED [hmdb]
xref: agr:IND43993834 {source="agr"}
xref: cas:1257-08-5 {source="cas"}
xref: hmdb:HMDB0037944 {source="hmdb"}
xref: lincs.smallmolecule:LSM-3115 {source="lincs.smallmolecule"}
xref: pubmed:18560275 {source="pubmed"}
xref: pubmed:21080642 {source="pubmed"}
xref: reaxys:65603 {source="reaxys"}
xref: wikipedia.en:Epicatechin_gallate {source="wikipedia.en"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H18O10" xsd:string
property_value: chemrof:inchi_key_string "LSHVYAFMTMFKBA-TZIWHRDSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "442.376" xsd:decimal
property_value: chemrof:monoisotopic_mass "442.09" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:70256
name: 4'-O-methylepigallocatechin-3-O-gallate
namespace: chebi_ontology
subset: 2:STAR
synonym: "[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" RELATED [chebi]
xref: pubmed:21080642 {source="pubmed"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H20O11" xsd:string
property_value: chemrof:inchi_key_string "NPUWDJQZPQKPAA-TZIWHRDSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H20O11/c1-32-22-16(28)2-9(3-17(22)29)21-19(8-12-13(25)6-11(24)7-18(12)33-21)34-23(31)10-4-14(26)20(30)15(27)5-10/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "472.402" xsd:decimal
property_value: chemrof:monoisotopic_mass "472.10056" xsd:decimal
property_value: chemrof:smiles_string "COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O" xsd:string

[Term]
id: CHEBI:7037
name: Mutatochrome
namespace: chebi_ontology
subset: 2:STAR
synonym: "Citroxanthin" RELATED [kegg.compound]
synonym: "Mutatochrome" RELATED [kegg.compound]
xref: cas:515-06-0 {source="cas"}
xref: hmdb:HMDB0036869 {source="hmdb"}
xref: kegg.compound:C08605 {source="kegg.compound"}
xref: knapsack:C00003779 {source="knapsack"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "GFPJSSAOISEBQL-FZKBJVJCSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C2C=C3C(C)(C)CCCC3(C)O2)C(C)(C)CCC1" xsd:string

[Term]
id: CHEBI:7044
name: myoglobin
namespace: chebi_ontology
comment: Further classification will be integrated for this class
subset: 3:STAR
synonym: "Myoglobin" RELATED [kegg.compound]
xref: kegg.compound:C05782 {source="kegg.compound"}
is_a: CHEBI:36080 ! protein

[Term]
id: CHEBI:70824
name: m-hydroxyhippuric acid
namespace: chebi_ontology
def: "An <em>N</em>-acylglycine that is hippuric acid (<em>N</em>-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group." []
subset: 3:STAR
synonym: "2-[(3-hydroxyphenyl)formamido]acetic acid" RELATED [drugbank]
synonym: "3-hydroxybenzoylglycine" RELATED [hmdb]
synonym: "3-hydroxyhippuric acid" RELATED [hmdb]
synonym: "[(3-hydroxybenzoyl)amino]acetic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "[(3-hydroxybenzoyl)amino]acetic acid" RELATED IUPAC:NAME [iupac]
synonym: "N-(3-hydroxybenzoyl)glycine" EXACT IUPAC:NAME [IUPAC]
synonym: "N-(3-hydroxybenzoyl)glycine" RELATED IUPAC:NAME [iupac]
xref: cas:1637-75-8 {source="cas"}
xref: drugbank:DB07069 {source="drugbank"}
xref: hmdb:HMDB0006116 {source="hmdb"}
xref: pdb-ccd:3XH {source="pdb-ccd"}
xref: pubmed:13295242 {source="pubmed"}
xref: pubmed:22372405 {source="pubmed"}
xref: pubmed:22770225 {source="pubmed"}
xref: reaxys:2110259 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H9NO4" xsd:string
property_value: chemrof:inchi_key_string "XDOFWFNMYJRHEW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" xsd:string
property_value: chemrof:mass "195.174" xsd:decimal
property_value: chemrof:monoisotopic_mass "195.05316" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CNC(=O)c1cccc(O)c1" xsd:string

[Term]
id: CHEBI:71045
name: bisdemethoxycurcumin
namespace: chebi_ontology
def: "A β-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups." []
subset: 3:STAR
synonym: "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC:NAME [IUPAC]
synonym: "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione" RELATED IUPAC:NAME [iupac]
synonym: "1,7-Bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione" RELATED [hmdb]
synonym: "Bis(4-hydroxycinnamoyl)methane" RELATED [chemidplus]
synonym: "Bis(p-hydroxycinnamoyl)methane" RELATED [chemidplus]
synonym: "bisdemethoxycurcumin" RELATED [uniprot_ft]
synonym: "Curcumin III" RELATED [chemidplus]
synonym: "Didemethoxycurcumin" RELATED [chemidplus]
xref: cas:24939-16-0 {source="cas"}
xref: cas:33171-05-0 {source="cas"}
xref: kegg.compound:C17743 {source="kegg.compound"}
xref: metacyc.compound:CPD-12188 {source="metacyc.compound"}
xref: patent:US2006258752 {source="patent"}
xref: patent:US2010048957 {source="patent"}
xref: patent:WO2007011674 {source="patent"}
xref: pubmed:20953820 {source="pubmed"}
xref: pubmed:21041675 {source="pubmed"}
xref: pubmed:21136025 {source="pubmed"}
xref: pubmed:21484077 {source="pubmed"}
xref: pubmed:21640982 {source="pubmed"}
xref: pubmed:21856253 {source="pubmed"}
xref: pubmed:21933103 {source="pubmed"}
xref: pubmed:21941764 {source="pubmed"}
xref: pubmed:21968952 {source="pubmed"}
xref: pubmed:22029407 {source="pubmed"}
xref: pubmed:22145830 {source="pubmed"}
xref: pubmed:22156608 {source="pubmed"}
xref: pubmed:22207005 {source="pubmed"}
xref: pubmed:22237476 {source="pubmed"}
xref: pubmed:22434443 {source="pubmed"}
xref: pubmed:22457548 {source="pubmed"}
xref: pubmed:22531131 {source="pubmed"}
xref: pubmed:22566109 {source="pubmed"}
xref: pubmed:22725836 {source="pubmed"}
xref: pubmed:22753036 {source="pubmed"}
xref: pubmed:22768090 {source="pubmed"}
xref: pubmed:22849866 {source="pubmed"}
xref: pubmed:22928089 {source="pubmed"}
xref: pubmed:22980852 {source="pubmed"}
xref: pubmed:23079892 {source="pubmed"}
xref: reaxys:3149384 {source="reaxys"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H16O4" xsd:string
property_value: chemrof:inchi_key_string "PREBVFJICNPEKM-YDWXAUTNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+" xsd:string
property_value: chemrof:mass "308.333" xsd:decimal
property_value: chemrof:monoisotopic_mass "308.10486" xsd:decimal
property_value: chemrof:smiles_string "O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:71062
name: quinol sulfate
namespace: chebi_ontology
def: "An aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group." []
subset: 3:STAR
synonym: "1,4-Benzenediol, mono(hydrogen sulfate)" RELATED [chemidplus]
synonym: "4-hydroxyphenyl hydrogen sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "4-hydroxyphenyl hydrogen sulfate" RELATED IUPAC:NAME [iupac]
synonym: "Hydroquinone mono(hydrogen sulfate)" RELATED [chemidplus]
synonym: "hydroquinone monosulfate" RELATED [chebi]
synonym: "hydroquinone sulfate" RELATED [chebi]
synonym: "quinol monosulfate" RELATED [chebi]
xref: cas:17438-29-8 {source="cas"}
xref: pubmed:22770225 {source="pubmed"}
xref: pubmed:6046551 {source="pubmed"}
xref: pubmed:6880243 {source="pubmed"}
xref: reaxys:2050080 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C6H6O5S" xsd:string
property_value: chemrof:inchi_key_string "FPXPQMOQWJZYBL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)" xsd:string
property_value: chemrof:mass "190.176" xsd:decimal
property_value: chemrof:monoisotopic_mass "189.99359" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)(O)Oc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:71222
name: phlorotannin
namespace: chebi_ontology
def: "A type of tannin usually found in brown algae such as kelps and rockweeds. Unlike the hydrolysable or condensed tannins, these compounds are oligomers of phloroglucinol." []
subset: 3:STAR
synonym: "phlorotannins" RELATED [chebi]
xref: wikipedia.en:Phlorotannin {source="wikipedia.en"}
is_a: CHEBI:26848 ! tannin

[Term]
id: CHEBI:71225
name: (-)-gallocatechin
namespace: chebi_ontology
def: "A a gallocatechin that has (2<i>S</i>,3<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(2S,3R)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED [chebi]
synonym: "(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2S,3R)-flavan-3,3',4',5,5',7-hexol" RELATED [chebi]
synonym: "(2S,3R)-flavan-3,5,7,3',4',5'-hexol" RELATED [chebi]
synonym: "(2S,3R)-gallocatechin" RELATED [chebi]
synonym: "ent-gallocatechin" RELATED [chebi]
xref: chemspider:8058656 {source="chemspider"}
xref: wikipedia.en:Gallocatechol {source="wikipedia.en"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O7" xsd:string
property_value: chemrof:inchi_key_string "XMOCLSLCDHWDHP-DOMZBBRYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1" xsd:string
property_value: chemrof:mass "306.27" xsd:decimal
property_value: chemrof:monoisotopic_mass "306.07395" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:71230
name: dihydrochalcones
namespace: chebi_ontology
def: "Any ketone that is 1,3-diphenylpropanone and its derivatives obtained by substitution." []
subset: 3:STAR
is_a: CHEBI:47916 ! flavonoid

[Term]
id: CHEBI:71543
name: rotenoid
namespace: chebi_ontology
def: "Members of the class of tetrahydrochromenochromene that consists of a <i>cis</i>-fused tetrahydrochromeno[3,4-<em>b</em>]chromene skeleton and its substituted derivatives. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." []
subset: 3:STAR
synonym: "rotenoids" RELATED [chebi]
xref: wikipedia.en:Rotenoids {source="wikipedia.en"}
is_a: CHEBI:50753 ! isoflavonoid

[Term]
id: CHEBI:71971
name: neoflavonoid
namespace: chebi_ontology
def: "Any 1-benzopyran with an aryl substituent at position 4. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." []
subset: 3:STAR
synonym: "4-aryl-1-benzopyran" RELATED [chebi]
synonym: "4-aryl-1-benzopyrans" RELATED [chebi]
synonym: "neoflavonoids" RELATED [chebi]
xref: wikipedia.en:Neoflavonoid {source="wikipedia.en"}
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:72010
name: hydroxyflavan
namespace: chebi_ontology
alt_id: CHEBI:24036
def: "A member of the class of flavans in which one or more ring hydrogens are replaced by hydroxy groups." []
subset: 3:STAR
synonym: "flavanols" RELATED [chebi]
synonym: "hydroxyflavans" RELATED [chebi]
is_a: CHEBI:38691 ! flavan

[Term]
id: CHEBI:72544
name: flavonoids
namespace: chebi_ontology
def: "Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C<small><sub>15</sub></small> or C<small><sub>16</sub></small> skeleton, or such a structure which is condensed with a C<small><sub>6</sub></small>-C<small><sub>3</sub></small> lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them." []
subset: 3:STAR
synonym: "flavonoid" RELATED [chebi]
xref: wikipedia.en:Flavonoids {source="wikipedia.en"}
is_a: CDNO:0000013 ! plant secondary metabolite

[Term]
id: CHEBI:72572
name: isoflavans
namespace: chebi_ontology
def: "Any isoflavonoid with a 3,4-dihydro-3-aryl-2<em>H</em>-1-benzopyran skeleton and its substituted derivatives." []
subset: 3:STAR
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15HOR13" xsd:string
property_value: chemrof:mass "197.168" xsd:decimal
property_value: chemrof:monoisotopic_mass "197.00274" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c(C2C(*)(*)Oc3c(*)c(*)c(*)c(*)c3C2(*)*)c(*)c1*" xsd:string

[Term]
id: CHEBI:72577
name: coumestans
namespace: chebi_ontology
def: "Members of the class of benzofurochromene with a 6<em>H</em>-[1]benzofuro[3,2-<em>c</em>]chromene skeleton and its substituted derivatives. They are the 3,4-didehydroderivatives of pterocarpans." []
subset: 3:STAR
synonym: "pterocarpenes" RELATED [chebi]
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15O2R10" xsd:string
property_value: chemrof:mass "212.159" xsd:decimal
property_value: chemrof:monoisotopic_mass "211.98983" xsd:decimal
property_value: chemrof:smiles_string "*c1c(*)c(*)c2c(c1*)OC(*)(*)c1c-2oc2c(*)c(*)c(*)c(*)c12" xsd:string

[Term]
id: CHEBI:72578
name: coumestan
namespace: chebi_ontology
def: "A member of the class of coumestans that is 6<em>H</em>-[1]benzofuro[3,2-<em>c</em>]chromene substituted by an oxo group at position 6." []
subset: 3:STAR
synonym: "6H-[1]benzofuro[3,2-c]chromen-6-one" EXACT IUPAC:NAME [IUPAC]
synonym: "6H-[1]benzofuro[3,2-c]chromen-6-one" RELATED IUPAC:NAME [iupac]
synonym: "6H-Benzofuro(3,2-c)(1)benzopyran-6-one" RELATED [chemidplus]
synonym: "Benzofurano(3',2':3,4)coumarin" RELATED [chemidplus]
xref: cas:479-12-9 {source="cas"}
xref: pubmed:23311976 {source="pubmed"}
xref: reaxys:208415 {source="reaxys"}
xref: wikipedia.en:Coumestan {source="wikipedia.en"}
is_a: CHEBI:72577 ! coumestans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H8O3" xsd:string
property_value: chemrof:inchi_key_string "JBIZUYWOIKFETJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H" xsd:string
property_value: chemrof:mass "236.226" xsd:decimal
property_value: chemrof:monoisotopic_mass "236.04734" xsd:decimal
property_value: chemrof:smiles_string "O=c1oc2ccccc2c2oc3ccccc3c12" xsd:string

[Term]
id: CHEBI:72785
name: 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid
namespace: chebi_ontology
def: "An HETE having a 9-hydroxy group and (5<i>E</i>)-, (7<i>Z</i>)-, (11<i>Z</i>)- and (14<i>Z</i>)-double bonds." []
subset: 3:STAR
synonym: "(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED IUPAC:NAME [iupac]
synonym: "9-HETE" RELATED [lipidmaps]
synonym: "eicosatetraenoic acid" RELATED []
xref: hmdb:HMDB0010222 {source="hmdb"}
xref: lipidmaps:LMFA03060058 {source="lipidmaps"}
is_a: CHEBI:25681 ! omega-3 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H32O3" xsd:string
property_value: chemrof:inchi_key_string "KATOYYZUTNAWSA-DLJQHUEDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9+,13-10-,17-14-" xsd:string
property_value: chemrof:mass "320.473" xsd:decimal
property_value: chemrof:monoisotopic_mass "320.23514" xsd:decimal
property_value: chemrof:smiles_string "CCCCC/C=CC/C=CCC(O)/C=CC=CCCCC(=O)O" xsd:string

[Term]
id: CHEBI:72850
name: icosadienoic acid
namespace: chebi_ontology
alt_id: CHEBI:131419
def: "A 20-carbon, polyunsaturated fatty acid having two double bonds at unspecified positions." []
subset: 3:STAR
synonym: "20:2" RELATED [chebi]
synonym: "C20:2" RELATED [chebi]
synonym: "eicosadienoic acid" RELATED [chebi]
synonym: "eicosadienoic acids" RELATED [chebi]
synonym: "icosadienoic acids" RELATED [chebi]
xref: pubmed:23475189 {source="pubmed"}
is_a: CHEBI:36009 ! omega-6 fatty acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H36O2" xsd:string
property_value: chemrof:mass "308.499" xsd:decimal
property_value: chemrof:monoisotopic_mass "308.27153" xsd:decimal

[Term]
id: CHEBI:73033
name: pterocarpan
namespace: chebi_ontology
def: "The simplest member of the class of pterocarpans that is 6a,11a-dihydro-6H-[1]benzofuro[3,2-<em>c</em>]chromene." []
subset: 3:STAR
synonym: "6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene" EXACT IUPAC:NAME [IUPAC]
synonym: "6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene" RELATED IUPAC:NAME [iupac]
synonym: "chromanocumaran" RELATED [chebi]
xref: reaxys:1315790 {source="reaxys"}
is_a: CHEBI:26377 ! pterocarpans
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H12O2" xsd:string
property_value: chemrof:inchi_key_string "LZEPVVDVBJUKSG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2" xsd:string
property_value: chemrof:mass "224.259" xsd:decimal
property_value: chemrof:monoisotopic_mass "224.08373" xsd:decimal
property_value: chemrof:smiles_string "c1ccc2c(c1)OC1c3ccccc3OCC21" xsd:string

[Term]
id: CHEBI:73224
name: allyl isothiocyanate
namespace: chebi_ontology
def: "An isothiocyanate with the formula CH<small><sub>2</sub></small>=CHCH<small><sub>2</sub></small>N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi." []
subset: 3:STAR
synonym: "2-propenyl isothiocyanate" RELATED [chemidplus]
synonym: "3-isothiocyanato-1-propene" RELATED [chemidplus]
synonym: "3-isothiocyanatoprop-1-ene" EXACT IUPAC:NAME [IUPAC]
synonym: "3-isothiocyanatoprop-1-ene" RELATED IUPAC:NAME [iupac]
synonym: "AIT" RELATED [chebi]
synonym: "AITC" RELATED [chemidplus]
synonym: "allyl isosulfocyanate" RELATED [chemidplus]
synonym: "allyl isothiocyanate" RELATED [uniprot_ft]
synonym: "allyl mustard oil" RELATED [chemidplus]
synonym: "Allylsenfoel" RELATED [chemidplus]
synonym: "isothiocyanate d'allyle" RELATED [chemidplus]
synonym: "isothiocyanic acid allyl ester" RELATED [chemidplus]
synonym: "oil of mustard" RELATED [chemidplus]
synonym: "oleum sinapis" RELATED [chemidplus]
synonym: "Senf oel" RELATED [chemidplus]
synonym: "volatile mustard oil" RELATED [chemidplus]
synonym: "volatile oil of mustard" RELATED [chemidplus]
xref: cas:57-06-7 {source="cas"}
xref: hmdb:HMDB0005843 {source="hmdb"}
xref: kegg.compound:C19317 {source="kegg.compound"}
xref: kegg.drug:D02818 {source="kegg.drug"}
xref: pubmed:20174640 {source="pubmed"}
xref: pubmed:21237300 {source="pubmed"}
xref: pubmed:21711355 {source="pubmed"}
xref: pubmed:22093285 {source="pubmed"}
xref: pubmed:22104119 {source="pubmed"}
xref: pubmed:22131350 {source="pubmed"}
xref: pubmed:22265303 {source="pubmed"}
xref: pubmed:23008020 {source="pubmed"}
xref: pubmed:23072699 {source="pubmed"}
xref: pubmed:23212023 {source="pubmed"}
xref: pubmed:23470258 {source="pubmed"}
xref: pubmed:23535540 {source="pubmed"}
xref: pubmed:23757176 {source="pubmed"}
xref: reaxys:773748 {source="reaxys"}
xref: wikipedia.en:Allyl_isothiocyanate {source="wikipedia.en"}
is_a: CHEBI:52221 ! isothiocyanate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C4H5NS" xsd:string
property_value: chemrof:inchi_key_string "ZOJBYZNEUISWFT-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2" xsd:string
property_value: chemrof:mass "99.158" xsd:decimal
property_value: chemrof:monoisotopic_mass "99.01427" xsd:decimal
property_value: chemrof:smiles_string "C=CCN=C=S" xsd:string

[Term]
id: CHEBI:73558
name: D3 vitamins
namespace: chebi_ontology
def: "A vitamin D that is calciol or its hydroxylated metabolites calcidiol and calcitriol. Calciol (also known as vitamin D<small><sub>3</sub></small>) acts as a hormone precursor, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D<small><sub>3</sub></small>), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D<small><sub>3</sub></small>), the active hormone." []
subset: 3:STAR
synonym: "D3 vitamin" RELATED [chebi]
synonym: "vitamin D3s" RELATED [chebi]
is_a: CHEBI:27300 ! vitamin D

[Term]
id: CHEBI:74224
name: genistein(1-)
namespace: chebi_ontology
def: "An organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group." []
subset: 3:STAR
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate" RELATED IUPAC:NAME [iupac]
synonym: "genistein" RELATED [uniprot_ft]
xref: metacyc.compound:CPD-3141 {source="metacyc.compound"}
is_a: CHEBI:28088 ! genistein
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H9O5" xsd:string
property_value: chemrof:inchi_key_string "TZBJGXHYKVUXJN-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1" xsd:string
property_value: chemrof:mass "269.232" xsd:decimal
property_value: chemrof:monoisotopic_mass "269.04555" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc(O)c12" xsd:string

[Term]
id: CHEBI:74630
name: glycosyloxyisoflavone
namespace: chebi_ontology
def: "A member of the class of isoflavones having one or more glycosyl residues attached at unspecified positions." []
subset: 3:STAR
synonym: "glycosyloxyisoflavones" RELATED [chebi]
synonym: "isoflavone glycoside" RELATED [chebi]
synonym: "isoflavone glycosides" RELATED [chebi]
is_a: CHEBI:38757 ! isoflavones

[Term]
id: CHEBI:747291
name: magnesium phosphate
is_a: CHEBI:190297 ! inorganic magnesium salt
is_a: CHEBI:190300 ! inorganic phosphate salt

[Term]
id: CHEBI:74793
name: peonidin 3-O-beta-D-glucoside
namespace: chebi_ontology
alt_id: CHEBI:31977
def: "An anthocyanin cation that is the 3-<em>O</em>-β-<small>D</small>-glucoside of peonidin (methylcyanidin)." []
subset: 3:STAR
synonym: "3'-O-methylcyanidin 3-O-beta-D-glucoside" RELATED [chebi]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Oxycoccicyanin" RELATED [lipidmaps]
synonym: "Peonidin 3-O-glucoside" RELATED [hmdb]
synonym: "Peonidin-3-glucoside" RELATED [kegg.compound]
synonym: "Peonidin-3-glucoside" RELATED [hmdb]
xref: cas:68795-37-9 {source="cas"}
xref: hmdb:HMDB0013689 {source="hmdb"}
xref: kegg.compound:C12141 {source="kegg.compound"}
xref: lipidmaps:LMPK12010233 {source="lipidmaps"}
xref: pubmed:22703561 {source="pubmed"}
xref: pubmed:23957301 {source="pubmed"}
xref: pubmed:24570272 {source="pubmed"}
xref: reaxys:1695761 {source="reaxys"}
xref: wikipedia.en:Peonidin-3-O-glucoside {source="wikipedia.en"}
is_a: CHEBI:4308 ! Dalbergin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H23O11" xsd:string
property_value: chemrof:inchi_key_string "ZZWPMFROUHHAKY-OUUKCGNVSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1" xsd:string
property_value: chemrof:mass "463.415" xsd:decimal
property_value: chemrof:monoisotopic_mass "463.12349" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O" xsd:string

[Term]
id: CHEBI:74811
name: cyanidin 3-O-beta-D-sambubioside
namespace: chebi_ontology
def: "An anthocyanidin 3-<em>O</em>-β-<small>D</small>-sambubioside having cyanidin as the anthocyanidin component." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Cyanidin 3-O-sambubioside" RELATED [hmdb]
synonym: "Cyanidin 3-sambubioside" RELATED [hmdb]
xref: cas:33012-73-6 {source="cas"}
xref: hmdb:HMDB0037976 {source="hmdb"}
xref: kegg.compound:C20490 {source="kegg.compound"}
xref: pubmed:19807153 {source="pubmed"}
xref: pubmed:20228037 {source="pubmed"}
xref: pubmed:22900515 {source="pubmed"}
xref: pubmed:22980784 {source="pubmed"}
xref: pubmed:23561151 {source="pubmed"}
xref: reaxys:3898420 {source="reaxys"}
is_a: CHEBI:38695 ! anthocyanidin
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C26H29O15" xsd:string
property_value: chemrof:inchi_key_string "ZPPQIOUITZSYAO-AOBOYTTNSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1" xsd:string
property_value: chemrof:mass "581.503" xsd:decimal
property_value: chemrof:monoisotopic_mass "581.1501" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:74957
name: 4',6,7-trihydroxyisoflavone
is_a: CHEBI:38755 ! hydroxyisoflavone

[Term]
id: CHEBI:74960
name: homoeriodictyol
namespace: chebi_ontology
alt_id: CHEBI:5753
def: "A trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7." []
subset: 3:STAR
synonym: "(-)-Homoeriodictyol" RELATED [chemidplus]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" RELATED [chemidplus]
synonym: "(S)-homoeriodictyol" RELATED [uniprot_ft]
synonym: "5,7,4'-Trihydroxy-3'-methoxyflavanone" RELATED [chemidplus]
synonym: "Eriodictyol 3'-methyl ether" RELATED [kegg.compound]
synonym: "Eriodictyonone" RELATED [chemidplus]
xref: cas:446-71-9 {source="cas"}
xref: kegg.compound:C09756 {source="kegg.compound"}
xref: knapsack:C00000969 {source="knapsack"}
xref: lipidmaps:LMPK12140449 {source="lipidmaps"}
xref: metacyc.compound:CPD-7071 {source="metacyc.compound"}
xref: pubmed:21384439 {source="pubmed"}
xref: pubmed:22150672 {source="pubmed"}
xref: pubmed:23906843 {source="pubmed"}
xref: reaxys:1294930 {source="reaxys"}
xref: wikipedia.en:Homoeriodictyol {source="wikipedia.en"}
is_a: CHEBI:5070 ! flavanone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H14O6" xsd:string
property_value: chemrof:inchi_key_string "FTODBIPDTXRIGS-ZDUSSCGKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1" xsd:string
property_value: chemrof:mass "302.282" xsd:decimal
property_value: chemrof:monoisotopic_mass "302.07904" xsd:decimal
property_value: chemrof:smiles_string "COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O" xsd:string

[Term]
id: CHEBI:74961
name: raffinose family oligosaccharide
namespace: chebi_ontology
def: "Any oligosaccharide that has a biosynthetic pathway in common with that of raffinose." []
subset: 3:STAR
synonym: "raffinose family oligosaccharides" RELATED [chebi]
xref: pubmed:23621405 {source="pubmed"}
xref: pubmed:23727589 {source="pubmed"}
xref: pubmed:23879777 {source="pubmed"}
xref: pubmed:23882273 {source="pubmed"}
is_a: CDNO:0000006 ! soluble dietary fibre
is_a: CHEBI:50699 ! oligosaccharide

[Term]
id: CHEBI:7502
name: neoeriocitrin
namespace: chebi_ontology
def: "A flavanone glycoside that is  eriodictyol substituted by a 2-<em>O</em>-(6-deoxy-α-<small>L</small>-mannopyranosyl)-β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Eriodictyol 7-O-neohesperidoside" RELATED [kegg.compound]
xref: cas:13241-32-2 {source="cas"}
xref: kegg.compound:C09805 {source="kegg.compound"}
xref: knapsack:C00000986 {source="knapsack"}
xref: lipidmaps:LMPK12140359 {source="lipidmaps"}
xref: pubmed:23178306 {source="pubmed"}
xref: pubmed:25798688 {source="pubmed"}
xref: reaxys:1304378 {source="reaxys"}
xref: wikipedia.en:Neoeriocitrin {source="wikipedia.en"}
is_a: CHEBI:28412 ! eriodictyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H32O15" xsd:string
property_value: chemrof:inchi_key_string "OBKKEZLIABHSGY-DOYQYKRZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" xsd:string
property_value: chemrof:mass "596.538" xsd:decimal
property_value: chemrof:monoisotopic_mass "596.17412" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:75033
name: peonidin chloride
namespace: chebi_ontology
alt_id: CHEBI:7987
def: "An anthocyanidin chloride that has peonidin as the cationic component." []
subset: 3:STAR
synonym: "3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride" RELATED [chebi]
synonym: "3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride" RELATED IUPAC:NAME [iupac]
synonym: "Peonidin" RELATED [kegg.compound]
xref: cas:134-01-0 {source="cas"}
xref: hmdb:HMDB0005797 {source="hmdb"}
xref: kegg.compound:C08726 {source="kegg.compound"}
xref: pubmed:23419068 {source="pubmed"}
xref: pubmed:23419638 {source="pubmed"}
xref: reaxys:3924296 {source="reaxys"}
xref: wikipedia.en:Peonidin {source="wikipedia.en"}
is_a: CHEBI:38695 ! anthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H13O6.Cl" xsd:string
property_value: chemrof:inchi_key_string "OGBSHLKSHNAPEW-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H" xsd:string
property_value: chemrof:mass "336.727" xsd:decimal
property_value: chemrof:monoisotopic_mass "336.04007" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O.[Cl-]" xsd:string

[Term]
id: CHEBI:75095
name: chrysin
namespace: chebi_ontology
alt_id: CHEBI:3683
def: "A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7." []
subset: 3:STAR
synonym: "5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one" RELATED [chebi]
synonym: "5,7-dihydroxy-2-phenylchromen-4-one" RELATED [pdb-ccd]
synonym: "5,7-Dihydroxyflavone" RELATED [kegg.compound]
xref: cas:480-40-0 {source="cas"}
xref: hmdb:HMDB0036619 {source="hmdb"}
xref: kegg.compound:C10028 {source="kegg.compound"}
xref: knapsack:C00003794 {source="knapsack"}
xref: lincs.smallmolecule:LSM-6566 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12110189 {source="lipidmaps"}
xref: metacyc.compound:CPD-8184 {source="metacyc.compound"}
xref: pdb-ccd:57D {source="pdb-ccd"}
xref: pubmed:1772594 {source="pubmed"}
xref: pubmed:21544919 {source="pubmed"}
xref: pubmed:22864849 {source="pubmed"}
xref: pubmed:22991264 {source="pubmed"}
xref: pubmed:23104078 {source="pubmed"}
xref: pubmed:23125118 {source="pubmed"}
xref: pubmed:23194824 {source="pubmed"}
xref: pubmed:23256457 {source="pubmed"}
xref: pubmed:23296950 {source="pubmed"}
xref: pubmed:23357962 {source="pubmed"}
xref: pubmed:23468207 {source="pubmed"}
xref: pubmed:23536316 {source="pubmed"}
xref: pubmed:23636231 {source="pubmed"}
xref: pubmed:23744338 {source="pubmed"}
xref: pubmed:23888052 {source="pubmed"}
xref: pubmed:23945741 {source="pubmed"}
xref: pubmed:23962900 {source="pubmed"}
xref: reaxys:233276 {source="reaxys"}
xref: wikipedia.en:Chrysin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O4" xsd:string
property_value: chemrof:inchi_key_string "RTIXKCRFFJGDFG-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H" xsd:string
property_value: chemrof:mass "254.241" xsd:decimal
property_value: chemrof:monoisotopic_mass "254.05791" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:75115
name: docosadienoic acid
namespace: chebi_ontology
def: "Any polyunsaturated fatty acid containing 22 carbons and 2 double bonds" []
subset: 3:STAR
synonym: "22:2" RELATED [chebi]
synonym: "C22:2" RELATED [chebi]
synonym: "docosadienoic acids" RELATED [chebi]
is_a: CHEBI:36009 ! omega-6 fatty acid

[Term]
id: CHEBI:75229
name: sodium bromate
namespace: chebi_ontology
def: "An inorganic sodium salt having bromate as the counterion." []
subset: 3:STAR
synonym: "Bromate de sodium" RELATED [chemidplus]
synonym: "Bromic acid, sodium salt" RELATED [chemidplus]
synonym: "NaBrO3" RELATED [chebi]
synonym: "sodium bromate" EXACT IUPAC:NAME [IUPAC]
synonym: "sodium bromate" RELATED IUPAC:NAME [iupac]
xref: cas:7789-38-0 {source="cas"}
xref: pubmed:11360431 {source="pubmed"}
xref: pubmed:12108640 {source="pubmed"}
xref: pubmed:12508969 {source="pubmed"}
xref: pubmed:16460859 {source="pubmed"}
xref: pubmed:16508229 {source="pubmed"}
xref: pubmed:18784759 {source="pubmed"}
xref: pubmed:22205849 {source="pubmed"}
xref: pubmed:2294739 {source="pubmed"}
xref: pubmed:23193691 {source="pubmed"}
xref: pubmed:23719632 {source="pubmed"}
xref: pubmed:2753829 {source="pubmed"}
xref: pubmed:7910086 {source="pubmed"}
xref: pubmed:8365061 {source="pubmed"}
xref: reaxys:11343076 {source="reaxys"}
xref: wikipedia.en:Sodium_bromate {source="wikipedia.en"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "BrO3.Na" xsd:string
property_value: chemrof:inchi_key_string "XUXNAKZDHHEHPC-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string
property_value: chemrof:mass "150.891" xsd:decimal
property_value: chemrof:monoisotopic_mass "149.89285" xsd:decimal
property_value: chemrof:smiles_string "O=Br(=O)[O-].[Na+]" xsd:string

[Term]
id: CHEBI:75314
name: peonidin
namespace: chebi_ontology
def: "An anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'." []
subset: 3:STAR
synonym: "3,4',5,7-tetrahydroxy-3'-methoxyflavylium" RELATED [chebi]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium" RELATED [chebi]
synonym: "3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride" RELATED [kegg.compound]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium" RELATED IUPAC:NAME [iupac]
synonym: "peonidin cation" RELATED [chebi]
synonym: "peonidin(1+)" RELATED [chebi]
xref: cas:134-01-0 {source="cas"}
xref: kegg.compound:C08726 {source="kegg.compound"}
xref: lipidmaps:LMPK12010006 {source="lipidmaps"}
xref: metacyc.compound:CPD-15052 {source="metacyc.compound"}
xref: pubmed:23419068 {source="pubmed"}
xref: pubmed:23419638 {source="pubmed"}
xref: reaxys:1690552 {source="reaxys"}
xref: wikipedia.en:Peonidin {source="wikipedia.en"}
is_a: CHEBI:47916 ! flavonoid
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H13O6" xsd:string
property_value: chemrof:inchi_key_string "XFDQJKDGGOEYPI-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1" xsd:string
property_value: chemrof:mass "301.274" xsd:decimal
property_value: chemrof:monoisotopic_mass "301.07066" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O" xsd:string

[Term]
id: CHEBI:75318
name: petunidin
namespace: chebi_ontology
def: "An anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium" RELATED [chebi]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium" RELATED IUPAC:NAME [iupac]
synonym: "3,3',4',5,7-pentahydroxy-5'-methoxyflavylium" RELATED [chebi]
synonym: "petunidol" RELATED [chebi]
synonym: "Pt" RELATED [chebi]
xref: cas:13270-60-5 {source="cas"}
xref: foodb.food:FDB002755 {source="foodb.food"}
xref: hmdb:HMDB0003173 {source="hmdb"}
xref: lipidmaps:LMPK12010005 {source="lipidmaps"}
xref: metacyc.compound:CPD-15003 {source="metacyc.compound"}
xref: pdb-ccd:P5M {source="pdb-ccd"}
xref: pubmed:23993625 {source="pubmed"}
xref: pubmed:24363205 {source="pubmed"}
xref: pubmed:24483298 {source="pubmed"}
xref: pubmed:24506267 {source="pubmed"}
xref: pubmed:24689289 {source="pubmed"}
xref: pubmed:25556637 {source="pubmed"}
xref: pubmed:31181661 {source="pubmed"}
xref: pubmed:32476138 {source="pubmed"}
xref: pubmed:32828742 {source="pubmed"}
xref: pubmed:37867263 {source="pubmed"}
xref: pubmed:39290755 {source="pubmed"}
xref: reaxys:3914715 {source="reaxys"}
xref: wikipedia.en:Petunidin {source="wikipedia.en"}
is_a: CHEBI:35218 ! anthocyanin cation
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H13O7" xsd:string
property_value: chemrof:inchi_key_string "AFOLOMGWVXKIQL-UHFFFAOYSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1" xsd:string
property_value: chemrof:mass "317.273" xsd:decimal
property_value: chemrof:monoisotopic_mass "317.06558" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O" xsd:string

[Term]
id: CHEBI:75323
name: lactitol
namespace: chebi_ontology
def: "A glycosyl alditol consisting of β-<small>D</small>-galactopyranose and <small>D</small>-glucitol joined by a 1→4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods." []
subset: 3:STAR
synonym: "4-O-beta-D-galactopyranosyl-D-glucitol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-O-beta-D-galactopyranosyl-D-glucitol" RELATED IUPAC:NAME [iupac]
synonym: "D-lactitol" RELATED [chebi]
synonym: "Importal" RELATED BRAND:NAME [kegg.drug]
synonym: "lactitol" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
synonym: "lactitol" RELATED http://purl.obolibrary.org/obo/chebi/INN [who_mednet]
synonym: "lactitolum" RELATED http://purl.obolibrary.org/obo/chebi/INN [chemidplus]
xref: cas:585-86-4 {source="cas"}
xref: drugcentral:1534 {source="drugcentral"}
xref: glygen:G26039ES {source="glygen"}
xref: glytoucan:G26039ES {source="glytoucan"}
xref: hmdb:HMDB0040937 {source="hmdb"}
xref: kegg.drug:D08266 {source="kegg.drug"}
xref: metacyc.compound:CPD0-2460 {source="metacyc.compound"}
xref: pubmed:10654158 {source="pubmed"}
xref: pubmed:1596932 {source="pubmed"}
xref: pubmed:21853265 {source="pubmed"}
xref: pubmed:23165913 {source="pubmed"}
xref: pubmed:2885579 {source="pubmed"}
xref: reaxys:89982 {source="reaxys"}
xref: wikipedia.en:Lactitol {source="wikipedia.en"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C12H24O11" xsd:string
property_value: chemrof:inchi_key_string "VQHSOMBJVWLPSR-JVCRWLNRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" xsd:string
property_value: chemrof:mass "344.313" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.13186" xsd:decimal
property_value: chemrof:smiles_string "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO" xsd:string
property_value: chemrof:wurcs_representation "WURCS=2.0/2,2,1/[h2122h][a2112h-1b_1-5]/1-2/a4-b1" xsd:string

[Term]
id: CHEBI:75619
name: procyanidin B6
namespace: chebi_ontology
def: "A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in α-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry <em>Vaccinium vitis-idaea</em> and other plants. It can also be found in grape seeds and in beer." []
subset: 3:STAR
synonym: "(2R,2'R,3S,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3S,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "C-(4,6)-C" RELATED [hmdb]
synonym: "Catechin(4a->6)catechin" RELATED [hmdb]
synonym: "Catechin-(4alpha->6)-catechin" RELATED [hmdb]
synonym: "Procyanidin dimer B6" RELATED [hmdb]
xref: hmdb:HMDB0038367 {source="hmdb"}
xref: pubmed:23625307 {source="pubmed"}
xref: reaxys:3586527 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B6 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "GMISZFQPFDAPGI-ZBRHZRBFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2" xsd:string

[Term]
id: CHEBI:75621
name: procyanidin B5
namespace: chebi_ontology
def: "A proanthocyanidin  consisting of two molecules of (−)-epicatechin joined by a bond between positions 4 and 6' in β-configuration. It can be found in grape seeds, in <em>Hibiscus cannabinus</em> (kenaf) root and bark, in apple and in cacao." []
subset: 3:STAR
synonym: "(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "EC-(4b,6)-EC" RELATED [hmdb]
synonym: "Epicatechin(4b->6)epicatechin" RELATED [hmdb]
synonym: "Epicatechin-(4beta->6)-epicatechin" RELATED [hmdb]
synonym: "Proanthocyanidin B5" RELATED [hmdb]
synonym: "Procyanidin dimer B5" RELATED [hmdb]
synonym: "Procyanidol B5" RELATED [kegg.compound]
xref: cas:12798-57-1 {source="cas"}
xref: hmdb:HMDB0038366 {source="hmdb"}
xref: kegg.compound:C17640 {source="kegg.compound"}
xref: reaxys:3586528 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B5 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "GMISZFQPFDAPGI-CVJZBMGUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2" xsd:string

[Term]
id: CHEBI:75630
name: procyanidin B3
namespace: chebi_ontology
def: "A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in α-configuration. It can be found in red wine, in barley, in beer, in peach or in <em>Jatropha macrantha</em>, the Huanarpo Macho." []
subset: 3:STAR
synonym: "(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "C-(4a,8)-C" RELATED [hmdb]
synonym: "Catechin(4a->8)catechin" RELATED [hmdb]
synonym: "Catechin-(4alpha->8)-catechin" RELATED [hmdb]
synonym: "Proanthocyanidin B3" RELATED [hmdb]
xref: cas:23567-23-9 {source="cas"}
xref: hmdb:HMDB0033974 {source="hmdb"}
xref: kegg.compound:C10209 {source="kegg.compound"}
xref: lipidmaps:LMPK12030003 {source="lipidmaps"}
xref: patent:KR20100129858 {source="patent"}
xref: patent:WO2010021935 {source="patent"}
xref: pubmed:20131846 {source="pubmed"}
xref: pubmed:20568787 {source="pubmed"}
xref: pubmed:20955177 {source="pubmed"}
xref: pubmed:21950419 {source="pubmed"}
xref: pubmed:22629448 {source="pubmed"}
xref: pubmed:22744145 {source="pubmed"}
xref: pubmed:22747497 {source="pubmed"}
xref: pubmed:22783976 {source="pubmed"}
xref: pubmed:22868163 {source="pubmed"}
xref: pubmed:23131027 {source="pubmed"}
xref: pubmed:23411286 {source="pubmed"}
xref: pubmed:23829187 {source="pubmed"}
xref: pubmed:23971434 {source="pubmed"}
xref: reaxys:3586582 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B3 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "XFZJEEAOWLFHDH-AVFWISQGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:75632
name: procyanidin B2
namespace: chebi_ontology
def: "A proanthocyanidin consisting of two molecules of (−)-epicatechin joined by a bond between positions 4 and 8' in a β-configuration. Procyanidin B2 can be found in <em>Cinchona pubescens</em> (Chinchona, in the rind, bark and cortex), in <em>Cinnamomum verum</em> (Ceylon cinnamon, in the rind, bark and cortex), in <em>Crataegus monogyna</em> (Common hawthorn, in the flower and blossom), in <em>Uncaria guianensis</em> (Cat's claw, in the root), in <em>Vitis vinifera</em> (Common grape vine, in the leaf), in <em>Litchi chinensis</em> (litchi, in the pericarp), in the apple, in <em>Ecdysanthera utilis</em> and in red wine." []
subset: 3:STAR
synonym: "(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "EC-(4b,8)-EC" RELATED [hmdb]
synonym: "Epicathechin-(4beta->8)-epicathechin" RELATED [hmdb]
synonym: "Proanthocyanidin B2" RELATED [hmdb]
synonym: "Procyanidol B2" RELATED [kegg.compound]
xref: cas:29106-49-8 {source="cas"}
xref: hmdb:HMDB0033973 {source="hmdb"}
xref: kegg.compound:C17639 {source="kegg.compound"}
xref: lipidmaps:LMPK12030002 {source="lipidmaps"}
xref: pubmed:22042007 {source="pubmed"}
xref: pubmed:23250807 {source="pubmed"}
xref: pubmed:23285083 {source="pubmed"}
xref: pubmed:23360097 {source="pubmed"}
xref: pubmed:23460126 {source="pubmed"}
xref: pubmed:23472464 {source="pubmed"}
xref: pubmed:23474305 {source="pubmed"}
xref: pubmed:23811048 {source="pubmed"}
xref: pubmed:23922881 {source="pubmed"}
xref: pubmed:23985492 {source="pubmed"}
xref: pubmed:24136906 {source="pubmed"}
xref: reaxys:1279736 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B2 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "XFZJEEAOWLFHDH-NFJBMHMQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:75633
name: procyanidin B1
namespace: chebi_ontology
def: "A proanthocyanidin consisting of (−)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively  in a β-configuration.. Procyanidin B1 can be found in <em>Cinnamomum verum</em> (Ceylon cinnamon, in the rind, bark or cortex), in <em>Uncaria guianensis</em> (cat's claw, in the root), and in <em>Vitis vinifera</em> (common grape vine, in the leaf) or in peach." []
subset: 3:STAR
synonym: "(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol" RELATED IUPAC:NAME [iupac]
synonym: "EC-(4b,8)-C" RELATED [hmdb]
synonym: "Endotelon" RELATED [hmdb]
synonym: "Epicatechin(4beta->8)catechin" RELATED [hmdb]
synonym: "Epicatechin-(4beta->8)-ent-epicatechin" RELATED [kegg.compound]
synonym: "Proanthocyanidin B1" RELATED [hmdb]
synonym: "Procyanidin dimer B1" RELATED [hmdb]
xref: cas:82262-99-5 {source="cas"}
xref: hmdb:HMDB0029754 {source="hmdb"}
xref: kegg.compound:C10221 {source="kegg.compound"}
xref: knapsack:C00002917 {source="knapsack"}
xref: lipidmaps:LMPK12030001 {source="lipidmaps"}
xref: pubmed:21405989 {source="pubmed"}
xref: pubmed:22227333 {source="pubmed"}
xref: pubmed:22473647 {source="pubmed"}
xref: pubmed:23993614 {source="pubmed"}
xref: pubmed:24250715 {source="pubmed"}
xref: reaxys:1339969 {source="reaxys"}
xref: wikipedia.en:Procyanidin_B1 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H26O12" xsd:string
property_value: chemrof:inchi_key_string "XFZJEEAOWLFHDH-UKWJTHFESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1" xsd:string
property_value: chemrof:mass "578.526" xsd:decimal
property_value: chemrof:monoisotopic_mass "578.14243" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:75643
name: procyanidin C1
namespace: chebi_ontology
def: "A proanthocyanidin consisting of three (−)-epicatechin units joined by two successive (4β→8)-linkages." []
subset: 3:STAR
synonym: "(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" RELATED IUPAC:NAME [iupac]
synonym: "[Epicatechin(4b->8)]2-epicatechin" RELATED [hmdb]
synonym: "[Epicatechin-(4beta->8)]2-epicatechin" RELATED [hmdb]
synonym: "Cinnamtannin A1" RELATED [kegg.compound]
synonym: "EC-(4b,8)-EC-(4b,8)-EC" RELATED [hmdb]
synonym: "Epicatechin-(4beta->8)-epicatechin-(4beta->8)-epicatechin" RELATED [hmdb]
synonym: "Proanthocyanidin C1" RELATED [kegg.compound]
synonym: "Proanthocyanidin C1" RELATED [hmdb]
synonym: "Procyanidin C1" RELATED [kegg.compound]
synonym: "Procyanidin trimer C1" RELATED [hmdb]
synonym: "Procyanidol C1" RELATED [hmdb]
xref: cas:37064-30-5 {source="cas"}
xref: hmdb:HMDB0038370 {source="hmdb"}
xref: kegg.compound:C17624 {source="kegg.compound"}
xref: pubmed:18594151 {source="pubmed"}
xref: pubmed:22000800 {source="pubmed"}
xref: pubmed:22071171 {source="pubmed"}
xref: pubmed:22796647 {source="pubmed"}
xref: pubmed:23057780 {source="pubmed"}
xref: pubmed:23222867 {source="pubmed"}
xref: pubmed:23261363 {source="pubmed"}
xref: pubmed:23459328 {source="pubmed"}
xref: pubmed:23770004 {source="pubmed"}
xref: pubmed:23870988 {source="pubmed"}
xref: pubmed:24141365 {source="pubmed"}
xref: reaxys:3647705 {source="reaxys"}
xref: wikipedia.en:Procyanidin_C1 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C45H38O18" xsd:string
property_value: chemrof:inchi_key_string "MOJZMWJRUKIQGL-XILRTYJMSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1" xsd:string
property_value: chemrof:mass "866.781" xsd:decimal
property_value: chemrof:monoisotopic_mass "866.20581" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:75644
name: procyanidin C2
namespace: chebi_ontology
def: "A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4α→8)-linkages." []
subset: 3:STAR
synonym: "(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol" RELATED IUPAC:NAME [iupac]
synonym: "C-(4,8)-C-(4,8)-C" RELATED [chebi]
synonym: "catechin-(4alpha->8)-catechin-(4alpha->8)-catechin" RELATED [chebi]
synonym: "Procyanidin trimer C2" RELATED [chebi]
xref: agr:IND22046067 {source="agr"}
xref: pubmed:10631311 {source="pubmed"}
xref: pubmed:12010001 {source="pubmed"}
xref: pubmed:17177530 {source="pubmed"}
xref: pubmed:19052524 {source="pubmed"}
xref: reaxys:3587024 {source="reaxys"}
xref: wikipedia.en:Procyanidin_C2 {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C45H38O18" xsd:string
property_value: chemrof:inchi_key_string "MOJZMWJRUKIQGL-WNCKYJNFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1" xsd:string
property_value: chemrof:mass "866.781" xsd:decimal
property_value: chemrof:monoisotopic_mass "866.20581" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:75721
name: kaempferol 3-O-glucuronide
namespace: chebi_ontology
def: "A kaempferol <em>O</em>-glucuronide that is kaempferol with a β-<small>D</small>-glucosiduronic acid residue attached at the 3-position." []
subset: 3:STAR
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "Kaempferol 3-glucuronide" RELATED [lipidmaps]
synonym: "kaempferol 3-O-beta-D-glucopyranosiduronic acid" RELATED [chebi]
synonym: "kaempferol 3-O-beta-D-glucoronopyranoside" RELATED [chebi]
xref: lipidmaps:LMPK12111843 {source="lipidmaps"}
xref: reaxys:1277549 {source="reaxys"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H18O12" xsd:string
property_value: chemrof:inchi_key_string "FNTJVYCFNVUBOL-ZUGPOPFOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1" xsd:string
property_value: chemrof:mass "462.363" xsd:decimal
property_value: chemrof:monoisotopic_mass "462.07983" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:75769
name: B vitamin
namespace: chebi_ontology
def: "Any member of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises of vitamin B<small><sub>1</sub></small>, B<small><sub>2</sub></small>, B<small><sub>3</sub></small>, B<small><sub>5</sub></small>, B<small><sub>6</sub></small>, B<small><sub>7</sub></small>, B<small><sub>9</sub></small>, and B<small><sub>12</sub></small> (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such)." []
subset: 3:STAR
synonym: "B vitamins" RELATED [chebi]
synonym: "B-group vitamin" RELATED [chebi]
synonym: "B-group vitamins" RELATED [chebi]
synonym: "vitamin B" RELATED [chebi]
xref: metacyc.compound:B-vitamins {source="metacyc.compound"}
xref: pubmed:22743781 {source="pubmed"}
xref: pubmed:23093174 {source="pubmed"}
xref: pubmed:23238962 {source="pubmed"}
xref: pubmed:23449527 {source="pubmed"}
xref: pubmed:23462586 {source="pubmed"}
xref: pubmed:23690582 {source="pubmed"}
xref: wikipedia.en:B_vitamin {source="wikipedia.en"}
is_a: CDNO:0000014 ! vitamin (molecular entity)

[Term]
id: CHEBI:75832
name: iron(2+) sulfate (anhydrous)
namespace: chebi_ontology
def: "A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57°C and the monohydrate at 65°C." []
subset: 3:STAR
synonym: "Fe(II)SO4" RELATED [chebi]
synonym: "ferrous sulfate" EXACT []
synonym: "ferrous sulfate" RELATED [chemidplus]
synonym: "ferrous sulfate (anh.)" RELATED [chebi]
synonym: "ferrous sulfate (anhydrous)" RELATED [chebi]
synonym: "ferrous sulfate anhydrous" RELATED [chemidplus]
synonym: "FeSO4" RELATED [chebi]
synonym: "iron sulfate (1:1)" RELATED [chemidplus]
synonym: "iron(2+) sulfate" EXACT IUPAC:NAME [IUPAC]
synonym: "iron(2+) sulfate" RELATED IUPAC:NAME [iupac]
synonym: "iron(2+) sulfate (anh.)" RELATED [chebi]
synonym: "iron(II) sulfate" RELATED [chebi]
synonym: "iron(II) sulfate (1:1)" RELATED [chemidplus]
xref: cas:7720-78-7 {source="cas"}
xref: metacyc.compound:CPD0-2386 {source="metacyc.compound"}
xref: ppdb:1399 {source="ppdb"}
xref: reaxys:4933679 {source="reaxys"}
xref: wikipedia.en:Iron(II)_sulfate {source="wikipedia.en"}
is_a: CHEBI:190420 ! inorganic iron salt
is_a: CHEBI:24840 ! inorganic sulfate salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "Fe.O4S" xsd:string
property_value: chemrof:inchi_key_string "BAUYGSIQEAFULO-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string
property_value: chemrof:mass "151.908" xsd:decimal
property_value: chemrof:monoisotopic_mass "151.88667" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)([O-])[O-].[Fe+2]" xsd:string

[Term]
id: CHEBI:75839
name: quercetin 4'-O-beta-D-glucopyranoside
namespace: chebi_ontology
def: "A quercetin <em>O</em>-glucoside that is quercetin with a β-<small>D</small>-glucosyl residue attached at position 4'." []
subset: 3:STAR
synonym: "2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Spiraein" RELATED [hmdb]
synonym: "Spiraeoside" RELATED [hmdb]
xref: cas:20229-56-5 {source="cas"}
xref: hmdb:HMDB0037932 {source="hmdb"}
xref: patent:KR20100138395 {source="patent"}
xref: pubmed:16102260 {source="pubmed"}
xref: pubmed:16218662 {source="pubmed"}
xref: pubmed:20378972 {source="pubmed"}
xref: pubmed:7880864 {source="pubmed"}
xref: pubmed:973455 {source="pubmed"}
xref: reaxys:68011 {source="reaxys"}
xref: wikipedia.en:Spiraeoside {source="wikipedia.en"}
is_a: CHEBI:24698 ! hydroxyflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H20O12" xsd:string
property_value: chemrof:inchi_key_string "OIUBYZLTFSLSBY-HMGRVEAOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" xsd:string
property_value: chemrof:mass "464.379" xsd:decimal
property_value: chemrof:monoisotopic_mass "464.09548" xsd:decimal
property_value: chemrof:smiles_string "O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12" xsd:string

[Term]
id: CHEBI:75902
name: hispidulin
namespace: chebi_ontology
alt_id: CHEBI:5732
def: "A monomethoxyflavone that is scutellarein methylated at position 6." []
subset: 3:STAR
synonym: "4',5,7-Trihydroxy-6-methoxyflavone" RELATED [chemidplus]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Dinatin" RELATED [kegg.compound]
synonym: "Hispidulin" RELATED [kegg.compound]
synonym: "NSC 122415" RELATED [chemidplus]
synonym: "Scutellarein 6-methyl ether" RELATED [kegg.compound]
xref: cas:1447-88-7 {source="cas"}
xref: kegg.compound:C10058 {source="kegg.compound"}
xref: knapsack:C00001050 {source="knapsack"}
xref: lipidmaps:LMPK12111159 {source="lipidmaps"}
xref: pubmed:11585687 {source="pubmed"}
xref: pubmed:20117183 {source="pubmed"}
xref: pubmed:20698539 {source="pubmed"}
xref: pubmed:20734985 {source="pubmed"}
xref: pubmed:20738216 {source="pubmed"}
xref: pubmed:21087351 {source="pubmed"}
xref: pubmed:21162116 {source="pubmed"}
xref: pubmed:21329950 {source="pubmed"}
xref: pubmed:21552369 {source="pubmed"}
xref: pubmed:22418930 {source="pubmed"}
xref: pubmed:22674731 {source="pubmed"}
xref: pubmed:22759588 {source="pubmed"}
xref: pubmed:22978216 {source="pubmed"}
xref: pubmed:23189738 {source="pubmed"}
xref: pubmed:23791609 {source="pubmed"}
xref: pubmed:24009700 {source="pubmed"}
xref: pubmed:24068521 {source="pubmed"}
xref: reaxys:1293933 {source="reaxys"}
xref: wikipedia.en:Hispidulin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O6" xsd:string
property_value: chemrof:inchi_key_string "IHFBPDAQLQOCBX-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3" xsd:string
property_value: chemrof:mass "300.266" xsd:decimal
property_value: chemrof:monoisotopic_mass "300.06339" xsd:decimal
property_value: chemrof:smiles_string "COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O" xsd:string

[Term]
id: CHEBI:7602
name: nobiletin
namespace: chebi_ontology
def: "A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively." []
subset: 3:STAR
synonym: "2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,6,7,8,3',4'-Hexamethoxyflavone" RELATED [kegg.compound]
synonym: "Hexamethoxyflavone" RELATED [kegg.compound]
xref: cas:478-01-3 {source="cas"}
xref: hmdb:HMDB0029540 {source="hmdb"}
xref: kegg.compound:C10112 {source="kegg.compound"}
xref: knapsack:C00001076 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2130 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12111468 {source="lipidmaps"}
xref: pubmed:25488359 {source="pubmed"}
xref: pubmed:25845666 {source="pubmed"}
xref: reaxys:360887 {source="reaxys"}
xref: wikipedia.en:Nobiletin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H22O8" xsd:string
property_value: chemrof:inchi_key_string "MRIAQLRQZPPODS-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3" xsd:string
property_value: chemrof:mass "402.399" xsd:decimal
property_value: chemrof:monoisotopic_mass "402.13147" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC" xsd:string

[Term]
id: CHEBI:7603
name: Nobilin
name: Nobilin 
namespace: chebi_ontology
subset: 2:STAR
synonym: "Nobilin" RELATED [kegg.compound]
xref: cas:31824-11-0 {source="cas"}
xref: kegg.compound:C09518 {source="kegg.compound"}
xref: knapsack:C00003339 {source="knapsack"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H26O5" xsd:string
property_value: chemrof:inchi_key_string "QFINJHBXXJQKPB-YVRWQVCISA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1" xsd:string
property_value: chemrof:mass "346.423" xsd:decimal
property_value: chemrof:monoisotopic_mass "346.17802" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12/C=C(/C)[C@@H](O)C/C=C(C)C[C@H](OC(=O)/C(C)=CC)[C@@]1([H])C(=C)C(=O)O2" xsd:string

[Term]
id: CHEBI:7609
name: nomilin
namespace: chebi_ontology
def: "A limonoid with formula C<small><sub>28</sub></small>H<small><sub>34</sub></small>O<small><sub>9</sub></small>. It is commonly found in edible citrus fruits including lemons, limes, oranges, and grapefruits. The compound exhibits a variety of biological and pharmacological activities including anticancer, antiinflammatory, antiobesity, and antiviral." []
subset: 3:STAR
synonym: "(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-11-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione" RELATED [chebi]
synonym: "(5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(furan-3-yl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate" EXACT IUPAC:NAME [IUPAC]
synonym: "(5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(furan-3-yl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate" RELATED IUPAC:NAME [iupac]
synonym: "1-(acetyloxy)-1,2-dihydro-obacunoic acid epsilon-lactone" RELATED [chebi]
synonym: "nomilin" RELATED [kegg.compound]
xref: agr:IND607340705 {source="agr"}
xref: cas:1063-77-0 {source="cas"}
xref: kegg.compound:C08773 {source="kegg.compound"}
xref: knapsack:C00003722 {source="knapsack"}
xref: pdb-ccd:G3L {source="pdb-ccd"}
xref: pubmed:10995325 {source="pubmed"}
xref: pubmed:14648393 {source="pubmed"}
xref: pubmed:16719503 {source="pubmed"}
xref: pubmed:21665879 {source="pubmed"}
xref: pubmed:21693102 {source="pubmed"}
xref: pubmed:21839074 {source="pubmed"}
xref: pubmed:23374727 {source="pubmed"}
xref: pubmed:25212475 {source="pubmed"}
xref: pubmed:26544116 {source="pubmed"}
xref: pubmed:26547535 {source="pubmed"}
xref: pubmed:2710645 {source="pubmed"}
xref: pubmed:27135815 {source="pubmed"}
xref: pubmed:28551013 {source="pubmed"}
xref: pubmed:28594916 {source="pubmed"}
xref: pubmed:31093421 {source="pubmed"}
xref: pubmed:31389456 {source="pubmed"}
xref: pubmed:32564468 {source="pubmed"}
xref: pubmed:32633501 {source="pubmed"}
xref: pubmed:33991286 {source="pubmed"}
xref: pubmed:35686814 {source="pubmed"}
xref: pubmed:36139710 {source="pubmed"}
xref: pubmed:36615463 {source="pubmed"}
xref: pubmed:37076464 {source="pubmed"}
xref: pubmed:37291126 {source="pubmed"}
xref: pubmed:37401768 {source="pubmed"}
xref: pubmed:38027676 {source="pubmed"}
xref: pubmed:38088731 {source="pubmed"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H34O9" xsd:string
property_value: chemrof:inchi_key_string "KPDOJFFZKAUIOE-WNGDLQANSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1" xsd:string
property_value: chemrof:mass "514.571" xsd:decimal
property_value: chemrof:monoisotopic_mass "514.22028" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]21C" xsd:string

[Term]
id: CHEBI:76125
name: (+)-epicatechin
namespace: chebi_ontology
def: "A catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2<i>S</i>,3<i>S</i>-stereoisomer)." []
subset: 3:STAR
synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
synonym: "(2S,3S)-3',4',5,7-tetrahydroxyflavan-3-ol" RELATED [chebi]
synonym: "(2S,3S)-3,3',4',5,7-pentahydroxyflavan" RELATED [chebi]
synonym: "ent-Epicatechin" RELATED [kegg.compound]
xref: cas:35323-91-2 {source="cas"}
xref: kegg.compound:C09728 {source="kegg.compound"}
xref: knapsack:C00000957 {source="knapsack"}
xref: pubmed:15568761 {source="pubmed"}
xref: reaxys:3655328 {source="reaxys"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O6" xsd:string
property_value: chemrof:inchi_key_string "PFTAWBLQPZVEMU-ZFWWWQNUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1" xsd:string
property_value: chemrof:mass "290.271" xsd:decimal
property_value: chemrof:monoisotopic_mass "290.07904" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2" xsd:string

[Term]
id: CHEBI:76132
name: (+)-catechin-3-O-gallate
namespace: chebi_ontology
def: "A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3<i>S</i>)-hydroxy group of (+)-catechin." []
subset: 3:STAR
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" RELATED IUPAC:NAME [iupac]
xref: reaxys:4240294 {source="reaxys"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H18O10" xsd:string
property_value: chemrof:inchi_key_string "LSHVYAFMTMFKBA-PZJWPPBQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1" xsd:string
property_value: chemrof:mass "442.376" xsd:decimal
property_value: chemrof:monoisotopic_mass "442.09" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:76193
name: (E)-trans-miyabenol C
namespace: chebi_ontology
def: "A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol." []
subset: 3:STAR
synonym: "(+)-trans-miyabenol C" RELATED [chebi]
synonym: "(2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol" RELATED IUPAC:NAME [iupac]
synonym: "miyabenol C" RELATED [chebi]
synonym: "trans-miyabenol C" RELATED [chebi]
xref: cba:380052 {source="cba"}
xref: patent:EP0998924 {source="patent"}
xref: patent:WO9904776 {source="patent"}
xref: pubmed:12518232 {source="pubmed"}
xref: pubmed:18001803 {source="pubmed"}
xref: pubmed:21139245 {source="pubmed"}
xref: pubmed:21761862 {source="pubmed"}
xref: pubmed:22209460 {source="pubmed"}
xref: pubmed:23145924 {source="pubmed"}
xref: pubmed:23157192 {source="pubmed"}
xref: pubmed:23270496 {source="pubmed"}
xref: pubmed:24456249 {source="pubmed"}
xref: pubmed:7700990 {source="pubmed"}
xref: reaxys:4777735 {source="reaxys"}
xref: wikipedia.en:Miyabenol_C {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H32O9" xsd:string
property_value: chemrof:inchi_key_string "RKFYYCKIHVEWHX-YOBICRQBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1" xsd:string
property_value: chemrof:mass "680.709" xsd:decimal
property_value: chemrof:monoisotopic_mass "680.20463" xsd:decimal
property_value: chemrof:smiles_string "Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@H](c2ccc(O)cc2)O3)cc1" xsd:string

[Term]
id: CHEBI:7623
name: Norbixin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Norbixin" RELATED [kegg.compound]
xref: cas:542-40-5 {source="cas"}
xref: kegg.compound:C08608 {source="kegg.compound"}
xref: knapsack:C00003782 {source="knapsack"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H28O4" xsd:string
property_value: chemrof:inchi_key_string "ZVKOASAVGLETCT-UOGKPENDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+" xsd:string
property_value: chemrof:mass "380.484" xsd:decimal
property_value: chemrof:monoisotopic_mass "380.19876" xsd:decimal
property_value: chemrof:smiles_string "CC(/C=C/C=C(C)/C=C/C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O" xsd:string

[Term]
id: CHEBI:7713
name: Obacunone
namespace: chebi_ontology
subset: 2:STAR
synonym: "Obacunone" RELATED [kegg.compound]
xref: cas:751-03-1 {source="cas"}
xref: kegg.compound:C08775 {source="kegg.compound"}
xref: knapsack:C00003723 {source="knapsack"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C26H30O7" xsd:string
property_value: chemrof:inchi_key_string "MAYJEFRPIKEYBL-OASIGRBWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1" xsd:string
property_value: chemrof:mass "454.519" xsd:decimal
property_value: chemrof:monoisotopic_mass "454.19915" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)OC(=O)C=C[C@]21C" xsd:string

[Term]
id: CHEBI:77131
name: sinapic acid
namespace: chebi_ontology
def: "A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively." []
subset: 3:STAR
synonym: "3,5-dimethoxy-4-hydroxycinnamic acid" RELATED [chebi]
synonym: "3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" RELATED IUPAC:NAME [iupac]
xref: cas:530-59-6 {source="cas"}
xref: drugbank:DB08587 {source="drugbank"}
xref: kegg.compound:C00482 {source="kegg.compound"}
xref: wikipedia.en:Sinapinic_acid {source="wikipedia.en"}
is_a: CHEBI:24689 ! hydroxycinnamic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H12O5" xsd:string
property_value: chemrof:inchi_key_string "PCMORTLOPMLEFB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)" xsd:string
property_value: chemrof:mass "224.212" xsd:decimal
property_value: chemrof:monoisotopic_mass "224.06847" xsd:decimal
property_value: chemrof:smiles_string "[H]C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)O" xsd:string

[Term]
id: CHEBI:77151
name: ginsenoside Rg2
namespace: chebi_ontology
def: "A ginsenoside found in <em>Panax</em> species that is dammarane which is substituted by hydroxy groups at the 3β, 6α, 12β and 20 <em>pro</em>-<i>S</i> positions, in which the hydroxy group at position 6 has been converted to the corresponding α-<small>L</small>-rhamnopyranosyl-(1→2)-β-<small>D</small>-glucopyranoside, and in which a double bond has been introduced at the 24-25 position." []
subset: 3:STAR
synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Chikusetsusaponin I" RELATED [chemidplus]
synonym: "Ginsenoside C" RELATED [hmdb]
synonym: "ginsenoside Rg2" RELATED [uniprot_ft]
synonym: "Prosapogenin C2" RELATED [chemidplus]
xref: beilstein:6627213 {source="beilstein"}
xref: cas:52286-74-5 {source="cas"}
xref: hmdb:HMDB0035395 {source="hmdb"}
xref: metacyc.compound:CPD-15444 {source="metacyc.compound"}
xref: pubmed:12661769 {source="pubmed"}
xref: pubmed:15617510 {source="pubmed"}
xref: pubmed:19673396 {source="pubmed"}
xref: pubmed:20508917 {source="pubmed"}
xref: pubmed:22031031 {source="pubmed"}
xref: pubmed:22062806 {source="pubmed"}
xref: pubmed:22261865 {source="pubmed"}
xref: pubmed:23626475 {source="pubmed"}
xref: pubmed:23742679 {source="pubmed"}
xref: pubmed:24117771 {source="pubmed"}
xref: pubmed:24198651 {source="pubmed"}
xref: reaxys:5720818 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H72O13" xsd:string
property_value: chemrof:inchi_key_string "AGBCLJAHARWNLA-DQUQINEDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1" xsd:string
property_value: chemrof:mass "785.025" xsd:decimal
property_value: chemrof:monoisotopic_mass "784.49729" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:77152
name: ginsenoside Rb2
namespace: chebi_ontology
def: "A ginsenoside found in <em>Panax ginseng</em> that is dammarane which is substituted by hydroxy groups at the 3β, 12β and 20 <em>pro</em>-<i>S</i> positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding β-<small>D</small>-glucopyranosyl-(1→2)-β-<small>D</small>-glucopyranoside and α-<small>L</small>-arabinopyranosyl-(1→6)-β-<small>D</small>-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position." []
subset: 3:STAR
synonym: "(20S)-ginsenoside Rb2" RELATED [uniprot_ft]
synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Ginsenoside C" RELATED [chemidplus]
synonym: "NSC 308878" RELATED [chemidplus]
xref: cas:11021-13-9 {source="cas"}
xref: hmdb:HMDB0034996 {source="hmdb"}
xref: metacyc.compound:CPD-15451 {source="metacyc.compound"}
xref: patent:WO2006001654 {source="patent"}
xref: pubmed:21811908 {source="pubmed"}
xref: pubmed:21811928 {source="pubmed"}
xref: pubmed:22031031 {source="pubmed"}
xref: pubmed:22534302 {source="pubmed"}
xref: pubmed:22717707 {source="pubmed"}
xref: pubmed:23271644 {source="pubmed"}
xref: pubmed:23670791 {source="pubmed"}
xref: pubmed:23717160 {source="pubmed"}
xref: pubmed:24369998 {source="pubmed"}
xref: pubmed:8798715 {source="pubmed"}
xref: reaxys:4901741 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C53H90O22" xsd:string
property_value: chemrof:inchi_key_string "NODILNFGTFIURN-GZPRDHCNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1" xsd:string
property_value: chemrof:mass "1079.281" xsd:decimal
property_value: chemrof:monoisotopic_mass "1078.59237" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@](C)(CCC=C(C)C)O[C@@H]4O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:77154
name: ginsenoside Rc
namespace: chebi_ontology
def: "A ginsenoside found in <em>Panax ginseng</em> that is dammarane which is substituted by hydroxy groups at the 3β, 12β and 20 <em>pro</em>-<i>S</i> positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding β-<small>D</small>-glucopyranosyl-(1→2)-β-<small>D</small>-glucopyranoside and α-<small>L</small>-arabinofuranosyl-(1→6)-β-<small>D</small>-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position." []
subset: 3:STAR
synonym: "(20S)-ginsenoside Rc" RELATED [uniprot_ft]
synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "NSC 310104" RELATED [chemidplus]
synonym: "Panaxoside RC" RELATED [chemidplus]
xref: beilstein:1677618 {source="beilstein"}
xref: cas:11021-14-0 {source="cas"}
xref: hmdb:HMDB0034995 {source="hmdb"}
xref: patent:WO2006001654 {source="patent"}
xref: pubmed:17268094 {source="pubmed"}
xref: pubmed:19961916 {source="pubmed"}
xref: pubmed:23224374 {source="pubmed"}
xref: pubmed:23411022 {source="pubmed"}
xref: pubmed:23568202 {source="pubmed"}
xref: pubmed:23918648 {source="pubmed"}
xref: pubmed:24013032 {source="pubmed"}
xref: reaxys:6888731 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C53H90O22" xsd:string
property_value: chemrof:inchi_key_string "JDCPEKQWFDWQLI-LUQKBWBOSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1" xsd:string
property_value: chemrof:mass "1079.281" xsd:decimal
property_value: chemrof:monoisotopic_mass "1078.59237" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@](C)(CCC=C(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:77366
name: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid
is_a: CHEBI:25681 ! omega-3 fatty acid

[Term]
id: CHEBI:77635
name: calcium phosphate
namespace: chebi_ontology
def: "A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues." []
subset: 3:STAR
xref: drugbank:DBSALT002430 {source="drugbank"}
xref: wikipedia.en:Calcium_phosphate {source="wikipedia.en"}
is_a: CHEBI:190295 ! inorganic calcium salt
is_a: CHEBI:190300 ! inorganic phosphate salt

[Term]
id: CHEBI:77791
name: luteolin 7-O-beta-D-glucoside(1-)
namespace: chebi_ontology
def: "A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-<em>O</em>-β-<small>D</small>-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)." []
subset: 3:STAR
synonym: "2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4-oxo-4H-chromen-5-olate" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4-oxo-4H-chromen-5-olate" RELATED IUPAC:NAME [iupac]
synonym: "luteolin 7-O-beta-D-glucoside" RELATED [uniprot_ft]
is_a: CHEBI:15864 ! luteolin
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H19O11" xsd:string
property_value: chemrof:inchi_key_string "PEFNSGRTCBGNAN-QNDFHXLGSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "447.372" xsd:decimal
property_value: chemrof:monoisotopic_mass "447.09329" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c12" xsd:string

[Term]
id: CHEBI:78320
name: 2-hydroxypropanoic acid
namespace: chebi_ontology
def: "A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the α-hydrogens is replaced by a hydroxy group." []
subset: 3:STAR
synonym: "2-Hydroxypropanoic acid" RELATED [kegg.compound]
synonym: "2-hydroxypropanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "2-hydroxypropanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "2-Hydroxypropionic acid" RELATED [kegg.compound]
synonym: "Lactic acid" RELATED [kegg.compound]
xref: cas:50-21-5 {source="cas"}
xref: kegg.compound:C01432 {source="kegg.compound"}
xref: kegg.drug:D00111 {source="kegg.drug"}
is_a: CHEBI:64709 ! organic acid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C3H6O3" xsd:string
property_value: chemrof:inchi_key_string "JVTAAEKCZFNVCJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" xsd:string
property_value: chemrof:mass "90.078" xsd:decimal
property_value: chemrof:monoisotopic_mass "90.03169" xsd:decimal
property_value: chemrof:smiles_string "CC(O)C(=O)O" xsd:string

[Term]
id: CHEBI:78689
name: hydrolysable tannin
namespace: chebi_ontology
def: "A tannin that yields gallic or ellagic acids upon acid hydrolysis." []
subset: 3:STAR
synonym: "hydrolysable tannins" RELATED [chebi]
synonym: "hydrolyzable tannin" RELATED [chebi]
synonym: "hydrolyzable tannins" RELATED [chebi]
xref: pubmed:10647222 {source="pubmed"}
xref: pubmed:18855732 {source="pubmed"}
xref: pubmed:19695651 {source="pubmed"}
xref: pubmed:20390369 {source="pubmed"}
xref: pubmed:21725979 {source="pubmed"}
xref: pubmed:21805983 {source="pubmed"}
xref: pubmed:23449204 {source="pubmed"}
xref: pubmed:23724679 {source="pubmed"}
xref: pubmed:23798544 {source="pubmed"}
xref: pubmed:7765613 {source="pubmed"}
xref: wikipedia.en:Hydrolysable_tannin {source="wikipedia.en"}
is_a: CHEBI:26848 ! tannin

[Term]
id: CHEBI:78802
name: diarylheptanoid
namespace: chebi_ontology
def: "A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of <em>Alpinia, Zingiber, Curcuma</em> and <em>Alnus</em> species." []
subset: 3:STAR
synonym: "diarylheptanoids" RELATED [chebi]
synonym: "diphenylheptanoid" RELATED [chebi]
synonym: "diphenylheptanoids" RELATED [chebi]
is_a: CHEBI:72544 ! flavonoids

[Term]
id: CHEBI:7889
name: paeoniflorin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Paeoniflorin" RELATED [kegg.compound]
xref: cas:23180-57-6 {source="cas"}
xref: kegg.compound:C09959 {source="kegg.compound"}
xref: knapsack:C00003011 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H28O11" xsd:string
property_value: chemrof:inchi_key_string "YKRGDOXKVOZESV-WRJNSLSBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1" xsd:string
property_value: chemrof:mass "480.466" xsd:decimal
property_value: chemrof:monoisotopic_mass "480.16316" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12O[C@]3(O)C[C@](C)(O1)[C@@]1(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]3([H])[C@@]21COC(=O)c1ccccc1" xsd:string

[Term]
id: CHEBI:79317
name: sinigrin
namespace: chebi_ontology
def: "An alkenylglucosinolic acid that consists of 1-thio-β-<small>D</small>-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur." []
subset: 3:STAR
synonym: "1-S-[(1Z)-N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "2-Propenyl glucosinolate" RELATED [kegg.compound]
xref: cas:3952-98-5 {source="cas"}
xref: cas:534-69-0 {source="cas"}
xref: hmdb:HMDB0034070 {source="hmdb"}
xref: kegg.compound:C08427 {source="kegg.compound"}
xref: knapsack:C00001488 {source="knapsack"}
xref: pubmed:23837634 {source="pubmed"}
xref: pubmed:24128451 {source="pubmed"}
xref: pubmed:24333031 {source="pubmed"}
xref: reaxys:1440056 {source="reaxys"}
xref: wikipedia.en:Sinigrin {source="wikipedia.en"}
is_a: CHEBI:24401 ! glycosinolate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H17NO9S2" xsd:string
property_value: chemrof:inchi_key_string "PHZOWSSBXJXFOR-GLVDENFASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1" xsd:string
property_value: chemrof:mass "359.378" xsd:decimal
property_value: chemrof:monoisotopic_mass "359.03447" xsd:decimal
property_value: chemrof:smiles_string "C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:7948
name: Pedunculagin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Pedunculagin" RELATED [kegg.compound]
xref: cas:7045-42-3 {source="cas"}
xref: kegg.compound:C10236 {source="kegg.compound"}
xref: knapsack:C00002932 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C34H24O22" xsd:string
property_value: chemrof:inchi_key_string "IYMHVUYNBVWXKH-ZITZVVOASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1" xsd:string
property_value: chemrof:mass "784.544" xsd:decimal
property_value: chemrof:monoisotopic_mass "784.07592" xsd:decimal
property_value: chemrof:smiles_string "O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O" xsd:string

[Term]
id: CHEBI:79628
name: gardenin B
namespace: chebi_ontology
def: "A tetramethoxyflavone that is  tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group." []
subset: 3:STAR
synonym: "5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one" RELATED [kegg.compound]
synonym: "5-Hydroxy-4',6,7,8-tetramethoxyflavone" RELATED [kegg.compound]
synonym: "5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Demethyltangeretin" RELATED [kegg.compound]
synonym: "gardenin B" RELATED [uniprot_ft]
xref: cas:2798-20-1 {source="cas"}
xref: kegg.compound:C15109 {source="kegg.compound"}
xref: knapsack:C00003883 {source="knapsack"}
xref: lipidmaps:LMPK12111451 {source="lipidmaps"}
xref: pubmed:11198823 {source="pubmed"}
xref: pubmed:19296377 {source="pubmed"}
xref: pubmed:23747095 {source="pubmed"}
xref: pubmed:25378691 {source="pubmed"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C19H18O7" xsd:string
property_value: chemrof:inchi_key_string "LXEVSYZNYDZSOB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3" xsd:string
property_value: chemrof:mass "358.346" xsd:decimal
property_value: chemrof:monoisotopic_mass "358.10525" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1" xsd:string

[Term]
id: CHEBI:80096
is_a: CHEBI:166888 ! avenasterol

[Term]
id: CHEBI:80371
name: malonyldaidzin
namespace: chebi_ontology
def: "A glycosyloxyisoflavone that is  daidzein substituted by a 6-<em>O</em>-(carboxyacetyl)-β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
xref: hmdb:HMDB0041263 {source="hmdb"}
xref: kegg.compound:C16191 {source="kegg.compound"}
xref: pubmed:25053043 {source="pubmed"}
xref: pubmed:25070365 {source="pubmed"}
xref: reaxys:4895660 {source="reaxys"}
is_a: CHEBI:28197 ! daidzein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H22O12" xsd:string
property_value: chemrof:inchi_key_string "MTXMHWSVSZKYBT-ASDZUOGYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1" xsd:string
property_value: chemrof:mass "502.428" xsd:decimal
property_value: chemrof:monoisotopic_mass "502.11113" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:80372
name: malonylgenistin
namespace: chebi_ontology
alt_id: CHEBI:133338
def: "A  glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group." []
subset: 3:STAR
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "6''-Malonylgenistin" RELATED [hmdb]
synonym: "genistein 7-O-beta-D-glucoside 6''-O-malonate" RELATED [chebi]
synonym: "genistin malonate" RELATED [chebi]
xref: hmdb:HMDB0029529 {source="hmdb"}
xref: kegg.compound:C16192 {source="kegg.compound"}
xref: lipidmaps:LMPK12050173 {source="lipidmaps"}
xref: pubmed:25070365 {source="pubmed"}
xref: pubmed:25916398 {source="pubmed"}
xref: reaxys:4896665 {source="reaxys"}
is_a: CHEBI:28088 ! genistein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H22O13" xsd:string
property_value: chemrof:inchi_key_string "FRAUJUKWSKMNJY-RSEYPYQYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1" xsd:string
property_value: chemrof:mass "518.427" xsd:decimal
property_value: chemrof:monoisotopic_mass "518.10604" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:80373
name: glycitin
namespace: chebi_ontology
def: "A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a  β-<small>D</small>-glucopyranosyloxy group at position 7." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Glycitein 7-O-glucoside" RELATED [kegg.compound]
xref: cas:40246-10-4 {source="cas"}
xref: hmdb:HMDB0002219 {source="hmdb"}
xref: kegg.compound:C16195 {source="kegg.compound"}
xref: knapsack:C00010089 {source="knapsack"}
xref: pubmed:24872524 {source="pubmed"}
xref: pubmed:25209298 {source="pubmed"}
xref: reaxys:4339336 {source="reaxys"}
is_a: CHEBI:34778 ! glycitein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C22H22O10" xsd:string
property_value: chemrof:inchi_key_string "OZBAVEKZGSOMOJ-MIUGBVLSSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1" xsd:string
property_value: chemrof:mass "446.408" xsd:decimal
property_value: chemrof:monoisotopic_mass "446.1213" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:80374
name: malonylglycitin
namespace: chebi_ontology
def: "A glycosyloxyisoflavone that is glycitin substituted by a  malonyl group at position 6''." []
subset: 3:STAR
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "6''-O-malonylglycitin" RELATED [hmdb]
xref: cas:137705-39-6 {source="cas"}
xref: hmdb:HMDB0039323 {source="hmdb"}
xref: kegg.compound:C16197 {source="kegg.compound"}
xref: pubmed:25053043 {source="pubmed"}
xref: pubmed:25916398 {source="pubmed"}
xref: reaxys:4896907 {source="reaxys"}
is_a: CHEBI:34778 ! glycitein
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C25H24O13" xsd:string
property_value: chemrof:inchi_key_string "OWMHCYFEIJPHFB-GOZZSVHWSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1" xsd:string
property_value: chemrof:mass "532.454" xsd:decimal
property_value: chemrof:monoisotopic_mass "532.12169" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:80438
name: Cyanidin 3-O-sophoroside
namespace: chebi_ontology
subset: 2:STAR
xref: kegg.compound:C16306 {source="kegg.compound"}
is_a: CHEBI:38697 ! anthocyanin
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O16" xsd:string
property_value: chemrof:inchi_key_string "SXYMMDGPXYVCER-WGNLCONDSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1" xsd:string
property_value: chemrof:mass "611.529" xsd:decimal
property_value: chemrof:monoisotopic_mass "611.16066" xsd:decimal
property_value: chemrof:smiles_string "OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string

[Term]
id: CHEBI:80441
name: Tulipanin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Delphinidin 3-O-rutinoside" RELATED [kegg.compound]
xref: hmdb:HMDB0038001 {source="hmdb"}
xref: kegg.compound:C16315 {source="kegg.compound"}
xref: knapsack:C00006708 {source="knapsack"}
is_a: CHEBI:35218 ! anthocyanin cation
property_value: chemrof:charge "1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C27H31O16" xsd:string
property_value: chemrof:inchi_key_string "PLKUTZNSKRWCCA-LTSKFBHWSA-O" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1" xsd:string
property_value: chemrof:mass "611.529" xsd:decimal
property_value: chemrof:monoisotopic_mass "611.16066" xsd:decimal
property_value: chemrof:smiles_string "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:8046
name: Phaseoloside D
namespace: chebi_ontology
subset: 2:STAR
synonym: "Phaseoloside D" RELATED [kegg.compound]
xref: cas:30937-16-7 {source="cas"}
xref: kegg.compound:C08967 {source="kegg.compound"}
xref: knapsack:C00003541 {source="knapsack"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C65H104O31" xsd:string
property_value: chemrof:inchi_key_string "CVMFAOXHGIFMQV-BVXNWBLKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1" xsd:string
property_value: chemrof:mass "1381.516" xsd:decimal
property_value: chemrof:monoisotopic_mass "1380.65616" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C)C=C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@]1(C)CO" xsd:string

[Term]
id: CHEBI:8113
name: phlorizin
namespace: chebi_ontology
def: "An aryl β-<small>D</small>-glucoside that is  phloretin attached to a  β-<small>D</small>-glucopyranosyl residue at position 2' via a glycosidic linkage." []
subset: 3:STAR
synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Floridzin" RELATED [chemidplus]
synonym: "Phloretin 2'-glucoside" RELATED [chemidplus]
synonym: "Phlorhizin" RELATED [kegg.compound]
synonym: "Phloridzin" RELATED [kegg.compound]
synonym: "Phlorizin" RELATED [kegg.compound]
synonym: "phlorizin" RELATED [uniprot_ft]
synonym: "Phlorizoside" RELATED [chemidplus]
xref: cas:60-81-1 {source="cas"}
xref: hmdb:HMDB0036634 {source="hmdb"}
xref: kegg.compound:C01604 {source="kegg.compound"}
xref: knapsack:C00000990 {source="knapsack"}
xref: lincs.smallmolecule:LSM-25654 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-12447 {source="metacyc.compound"}
xref: patent:CN102697895 {source="patent"}
xref: patent:CN103214530 {source="patent"}
xref: pubmed:18573104 {source="pubmed"}
xref: pubmed:24392851 {source="pubmed"}
xref: reaxys:66621 {source="reaxys"}
xref: wikipedia.en:Phlorizin {source="wikipedia.en"}
is_a: CHEBI:71230 ! dihydrochalcones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H24O10" xsd:string
property_value: chemrof:inchi_key_string "IOUVKUPGCMBWBT-QNDFHXLGSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "436.413" xsd:decimal
property_value: chemrof:monoisotopic_mass "436.13695" xsd:decimal
property_value: chemrof:smiles_string "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:81227
name: cinnamtannin A2
namespace: chebi_ontology
def: "A proanthocyanidin isolated from <em>Cinnamomum cassia</em>." []
subset: 3:STAR
synonym: "(1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)S,4(2)R,4(3)R)-1(2),2(2),3(2),4(2)-tetrakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4)-octahydro-1(2)H,2(2)H,3(2)H,4(2)2H-[1(4),2(8):2(4),3(8):3(4),4(8)-quater-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7)-dodecol" EXACT IUPAC:NAME [IUPAC]
synonym: "(1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)S,4(2)R,4(3)R)-1(2),2(2),3(2),4(2)-tetrakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4)-octahydro-1(2)H,2(2)H,3(2)H,4(2)2H-[1(4),2(8):2(4),3(8):3(4),4(8)-quater-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7)-dodecol" RELATED IUPAC:NAME [iupac]
xref: hmdb:HMDB0037661 {source="hmdb"}
xref: kegg.compound:C17625 {source="kegg.compound"}
xref: pubmed:23563558 {source="pubmed"}
xref: reaxys:4780804 {source="reaxys"}
is_a: CHEBI:26267 ! proanthocyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C60H50O24" xsd:string
property_value: chemrof:inchi_key_string "QFLMUASKTWGRQE-JNIIMKSASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1" xsd:string
property_value: chemrof:mass "1155.036" xsd:decimal
property_value: chemrof:monoisotopic_mass "1154.2692" xsd:decimal
property_value: chemrof:smiles_string "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:81337
name: cirsimaritin
namespace: chebi_ontology
def: "A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively." []
subset: 3:STAR
synonym: "4',5-dihydroxy-6,7-dimethoxyflavone" RELATED [chebi]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
synonym: "7-Methylcapillarisin" RELATED [kegg.compound]
synonym: "cirsimaritin" RELATED [uniprot_ft]
synonym: "Scrophulein" RELATED [kegg.compound]
xref: cas:6601-62-3 {source="cas"}
xref: kegg.compound:C17785 {source="kegg.compound"}
xref: lipidmaps:LMPK12111163 {source="lipidmaps"}
xref: pubmed:25537192 {source="pubmed"}
xref: pubmed:25903150 {source="pubmed"}
xref: reaxys:1296636 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H14O6" xsd:string
property_value: chemrof:inchi_key_string "ZIIAJIWLQUVGHB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3" xsd:string
property_value: chemrof:mass "314.293" xsd:decimal
property_value: chemrof:monoisotopic_mass "314.07904" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC" xsd:string

[Term]
id: CHEBI:81377
name: (+)-nootkatone
namespace: chebi_ontology
def: "A sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3<em>H</em>)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4<i>R</i>,4a<i>S</i>,6<i>R</i> stereoisomer)." []
subset: 3:STAR
synonym: "(+)-nootkatone" RELATED [uniprot_ft]
synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one" RELATED IUPAC:NAME [iupac]
synonym: "nootkatone" RELATED [chebi]
xref: cas:4674-50-4 {source="cas"}
xref: hmdb:HMDB0013687 {source="hmdb"}
xref: kegg.compound:C17914 {source="kegg.compound"}
xref: knapsack:C00016987 {source="knapsack"}
xref: patent:US2012045806 {source="patent"}
xref: pubmed:11441443 {source="pubmed"}
xref: pubmed:15962787 {source="pubmed"}
xref: pubmed:16272746 {source="pubmed"}
xref: pubmed:19333595 {source="pubmed"}
xref: pubmed:19630428 {source="pubmed"}
xref: pubmed:21354294 {source="pubmed"}
xref: pubmed:22238870 {source="pubmed"}
xref: pubmed:22308777 {source="pubmed"}
xref: pubmed:23025184 {source="pubmed"}
xref: pubmed:24704449 {source="pubmed"}
xref: pubmed:24747046 {source="pubmed"}
xref: pubmed:24938835 {source="pubmed"}
xref: pubmed:25189516 {source="pubmed"}
xref: pubmed:25326849 {source="pubmed"}
xref: wikipedia.en:Nootkatone {source="wikipedia.en"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H22O" xsd:string
property_value: chemrof:inchi_key_string "WTOYNNBCKUYIKC-JMSVASOKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1" xsd:string
property_value: chemrof:mass "218.34" xsd:decimal
property_value: chemrof:monoisotopic_mass "218.16707" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1" xsd:string

[Term]
id: CHEBI:81708
name: Sodium iodate
namespace: chebi_ontology
subset: 2:STAR
xref: cas:7681-55-2 {source="cas"}
xref: kegg.compound:C18366 {source="kegg.compound"}
is_a: CHEBI:38702 ! inorganic sodium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "IO3.Na" xsd:string
property_value: chemrof:inchi_key_string "WTCBONOLBHEDIL-UHFFFAOYSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string
property_value: chemrof:mass "197.891" xsd:decimal
property_value: chemrof:monoisotopic_mass "197.87899" xsd:decimal
property_value: chemrof:smiles_string "O=I(=O)[O-].[Na+]" xsd:string

[Term]
id: CHEBI:8183
name: Physalien
namespace: chebi_ontology
subset: 2:STAR
synonym: "Physalien" RELATED [kegg.compound]
synonym: "Zeaxanthin dipalmitate" RELATED [kegg.compound]
xref: cas:144-67-2 {source="cas"}
xref: kegg.compound:C08609 {source="kegg.compound"}
xref: knapsack:C00003783 {source="knapsack"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C72H116O4" xsd:string
property_value: chemrof:inchi_key_string "XACHQDDXHDTRLX-XLVVAOPESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1" xsd:string
property_value: chemrof:mass "1045.716" xsd:decimal
property_value: chemrof:monoisotopic_mass "1044.88736" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1" xsd:string

[Term]
id: CHEBI:8186
name: Physoperuvine
namespace: chebi_ontology
subset: 2:STAR
synonym: "Physoperuvine" RELATED [kegg.compound]
xref: cas:60723-27-5 {source="cas"}
xref: kegg.compound:C10864 {source="kegg.compound"}
xref: knapsack:C00002299 {source="knapsack"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C8H15NO" xsd:string
property_value: chemrof:inchi_key_string "BKWVNPXVPQOROM-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3" xsd:string
property_value: chemrof:mass "141.214" xsd:decimal
property_value: chemrof:monoisotopic_mass "141.11536" xsd:decimal
property_value: chemrof:smiles_string "CN1C2CCCC1(O)CC2" xsd:string

[Term]
id: CHEBI:8191
name: all-trans-phytoene
namespace: chebi_ontology
def: "The <i>all</i>-<i>trans</i>-isomer of phytoene." []
subset: 3:STAR
synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [iupac]
synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [chemidplus]
synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC:NAME [IUPAC]
synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" RELATED IUPAC:NAME [iupac]
synonym: "all-trans-phytoene" RELATED [uniprot_ft]
synonym: "Phytoene" RELATED [kegg.compound]
xref: cas:540-04-5 {source="cas"}
xref: hmdb:HMDB0002181 {source="hmdb"}
xref: kegg.compound:C05413 {source="kegg.compound"}
xref: lipidmaps:LMPR01070254 {source="lipidmaps"}
xref: metacyc.compound:PHYTOENE {source="metacyc.compound"}
xref: pubmed:15705230 {source="pubmed"}
xref: pubmed:23144136 {source="pubmed"}
xref: reaxys:1845455 {source="reaxys"}
is_a: CHEBI:23042 ! carotene
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H64" xsd:string
property_value: chemrof:inchi_key_string "YVLPJIGOMTXXLP-KEKOKYSKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string
property_value: chemrof:mass "544.952" xsd:decimal
property_value: chemrof:monoisotopic_mass "544.5008" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(C)CC/C=C(C)CC/C=C(C)CCC=C(C)C" xsd:string

[Term]
id: CHEBI:83231
name: xanthone glycoside
namespace: chebi_ontology
def: "Any member of the class of  xanthones having one or more glycosyl residues attached at unspecified positions." []
subset: 3:STAR
synonym: "xanthone glycosides" RELATED [chebi]
is_a: CHEBI:51149 ! xanthones

[Term]
id: CHEBI:8367
name: Prebetanin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Prebetanin" RELATED [kegg.compound]
xref: cas:13798-16-8 {source="cas"}
xref: kegg.compound:C08567 {source="kegg.compound"}
xref: knapsack:C00001606 {source="knapsack"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C24H26N2O16S" xsd:string
property_value: chemrof:inchi_key_string "OZXPZOHWSFDUDY-RYGANQNKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1" xsd:string
property_value: chemrof:mass "630.537" xsd:decimal
property_value: chemrof:monoisotopic_mass "630.1003" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@H](C(=O)O)N1" xsd:string

[Term]
id: CHEBI:83820
name: non-proteinogenic amino acid
namespace: chebi_ontology
def: "Any amino-acid that is not naturally encoded in the genetic code of any organism." []
subset: 3:STAR
synonym: "non-canonical amino acid" RELATED [chebi]
synonym: "non-canonical amino acids" RELATED [chebi]
synonym: "non-canonical amino-acid" RELATED [chebi]
synonym: "non-canonical amino-acids" RELATED [chebi]
synonym: "non-coded amino acid" RELATED [chebi]
synonym: "non-coded amino acids" RELATED [chebi]
synonym: "non-coded amino-acid" RELATED [chebi]
synonym: "non-coded amino-acids" RELATED [chebi]
synonym: "non-proteinogenic amino acids" RELATED [chebi]
synonym: "non-proteinogenic amino-acid" RELATED [chebi]
synonym: "non-proteinogenic amino-acids" RELATED [chebi]
xref: wikipedia.en:Non-proteinogenic_amino_acids {source="wikipedia.en"}
is_a: CHEBI:33709 ! amino acid

[Term]
id: CHEBI:84048
name: resveratrol sulfate
namespace: chebi_ontology
def: "Any stilbenol that is the monosulfate derivative of resveratrol." []
subset: 3:STAR
synonym: "resveratrol sulfates" RELATED [chebi]
synonym: "resveratrol-sulfate" RELATED [chebi]
synonym: "resveratrol-sulfates" RELATED [chebi]
is_a: CHEBI:36027 ! stilbenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H12O6S" xsd:string
property_value: chemrof:mass "308.306" xsd:decimal
property_value: chemrof:monoisotopic_mass "308.03546" xsd:decimal

[Term]
id: CHEBI:84395
name: amylodextrin
namespace: chebi_ontology
def: "A linear dextrin or short chained amylose (DP 20-30) that can be produced by enzymatic hydrolysis of the α-1,6 glycosidic bonds or debranching amylopectin." []
subset: 3:STAR
xref: cas:9005-84-9 {source="cas"}
xref: reaxys:9252180 {source="reaxys"}
is_a: CHEBI:23652 ! dextrins

[Term]
id: CHEBI:8454
name: progoitrin(1-)
namespace: chebi_ontology
def: "A ξ-progoitrin(1−) that is the conjugate base of progoitrin." []
subset: 3:STAR
synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [chemidplus]
synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [chebi]
synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "Progoitrin" RELATED [kegg.compound]
xref: beilstein:3725711 {source="beilstein"}
xref: cas:585-95-5 {source="cas"}
xref: kegg.compound:C08425 {source="kegg.compound"}
xref: reaxys:6640047 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H18NO10S2" xsd:string
property_value: chemrof:inchi_key_string "MYHSVHWQEVDFQT-ILPXZUKPSA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1" xsd:string
property_value: chemrof:mass "388.396" xsd:decimal
property_value: chemrof:monoisotopic_mass "388.03776" xsd:decimal
property_value: chemrof:smiles_string "C=C[C@H](O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:85533
name: trans-4-hydroxy-L-proline betaine
namespace: chebi_ontology
alt_id: CHEBI:81
def: "An amino-acid betaine that is <i>trans</i>-4-hydroxy-<small>L</small>-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups." []
subset: 3:STAR
synonym: "(-)-betonicine" RELATED [kegg.compound]
synonym: "(2,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC:NAME [IUPAC]
synonym: "(2,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate" RELATED IUPAC:NAME [iupac]
synonym: "(2S-trans)-2-carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium" RELATED [chemidplus]
synonym: "4-hydroxystachydrine" RELATED [hmdb]
synonym: "betonicine" RELATED [chemidplus]
synonym: "trans-4-hydroxy-L-proline betaine" RELATED [uniprot_ft]
xref: cas:515-25-3 {source="cas"}
xref: hmdb:HMDB0029412 {source="hmdb"}
xref: kegg.compound:C08269 {source="kegg.compound"}
xref: knapsack:C00001345 {source="knapsack"}
xref: pdb-ccd:0XW {source="pdb-ccd"}
xref: pubmed:21838291 {source="pubmed"}
xref: pubmed:24056934 {source="pubmed"}
xref: pubmed:25012968 {source="pubmed"}
xref: reaxys:4136404 {source="reaxys"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C7H13NO3" xsd:string
property_value: chemrof:inchi_key_string "MUNWAHDYFVYIKH-RITPCOANSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1" xsd:string
property_value: chemrof:mass "159.185" xsd:decimal
property_value: chemrof:monoisotopic_mass "159.08954" xsd:decimal
property_value: chemrof:smiles_string "C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]" xsd:string

[Term]
id: CHEBI:85545
name: bismuth(3+)
namespace: chebi_ontology
def: "A bismuth cation having a net electric charge of +3." []
subset: 3:STAR
synonym: "Bi(3+)" RELATED [chebi]
synonym: "Bi(III) cation" EXACT IUPAC:NAME [IUPAC]
synonym: "Bi(III) cation" RELATED IUPAC:NAME [iupac]
synonym: "bismuth(3+)" EXACT IUPAC:NAME [IUPAC]
synonym: "bismuth(3+)" RELATED IUPAC:NAME [iupac]
synonym: "bismuth(III) cation" RELATED [chebi]
synonym: "bisumth(3+) ion" RELATED [chebi]
xref: hmdb:HMDB0002196 {source="hmdb"}
xref: pdb-ccd:BS3 {source="pdb-ccd"}
is_a: CDNO:0000012 ! trace element
property_value: chemrof:charge "3" xsd:integer
property_value: chemrof:generalized_empirical_formula "Bi" xsd:string
property_value: chemrof:inchi_key_string "JDIBGQFKXXXXPN-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/Bi/q+3" xsd:string
property_value: chemrof:mass "208.98" xsd:decimal
property_value: chemrof:monoisotopic_mass "208.97875" xsd:decimal
property_value: chemrof:smiles_string "[Bi+3]" xsd:string

[Term]
id: CHEBI:8600
name: prunetin
namespace: chebi_ontology
def: "A hydroxyisoflavone that is  genistein  in which the hydroxy group at position 7 is replaced by a methoxy group." []
subset: 3:STAR
synonym: "4',5-dihydroxy-7-methoxygenistein" RELATED [chebi]
synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [chebi]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [chemidplus]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "7-O-methyl-genistein" RELATED [chebi]
synonym: "Padmakastein" RELATED [hmdb]
synonym: "Prunetin" RELATED [kegg.compound]
synonym: "Prunusetin" RELATED [hmdb]
xref: cas:552-59-0 {source="cas"}
xref: hmdb:HMDB0034127 {source="hmdb"}
xref: kegg.compound:C10521 {source="kegg.compound"}
xref: knapsack:C00002564 {source="knapsack"}
xref: lincs.smallmolecule:LSM-3283 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12050353 {source="lipidmaps"}
xref: metacyc.compound:CPD-3521 {source="metacyc.compound"}
xref: patent:CN101669935 {source="patent"}
xref: pubmed:15408466 {source="pubmed"}
xref: pubmed:21305630 {source="pubmed"}
xref: pubmed:22010824 {source="pubmed"}
xref: pubmed:22148193 {source="pubmed"}
xref: pubmed:23265084 {source="pubmed"}
xref: pubmed:23438470 {source="pubmed"}
xref: pubmed:23597450 {source="pubmed"}
xref: pubmed:9105397 {source="pubmed"}
xref: reaxys:292155 {source="reaxys"}
xref: wikipedia.en:Prunetin {source="wikipedia.en"}
is_a: CHEBI:38755 ! hydroxyisoflavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H12O5" xsd:string
property_value: chemrof:inchi_key_string "KQMVAGISDHMXJJ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" xsd:string
property_value: chemrof:mass "284.267" xsd:decimal
property_value: chemrof:monoisotopic_mass "284.06847" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1" xsd:string

[Term]
id: CHEBI:8630
name: pterostilbene
namespace: chebi_ontology
def: "A stilbenol that consists of <i>trans</i>-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'." []
subset: 3:STAR
synonym: "(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene" RELATED [chebi]
synonym: "(E)-3',5'-dimethoxy-4-stilbenol" RELATED [chemidplus]
synonym: "(E)-4'-hydroxy-3,5-dimethoxystilbene" RELATED [chebi]
synonym: "3',5'-dimethoxy-4-stilbenol" RELATED [chemidplus]
synonym: "3',5'-dimethoxy-resveratrol" RELATED [chebi]
synonym: "3,5-dimethoxy-4'-hydroxy-trans-stilbene" RELATED [chebi]
synonym: "4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol" RELATED [chemidplus]
synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" EXACT IUPAC:NAME [IUPAC]
synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" RELATED IUPAC:NAME [iupac]
synonym: "4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol" RELATED [iupac]
synonym: "Pterostilbene" RELATED [kegg.compound]
synonym: "pterostilbene" RELATED [uniprot_ft]
synonym: "trans-pterostilbene" RELATED [chebi]
xref: cas:537-42-8 {source="cas"}
xref: chemspider:4445042 {source="chemspider"}
xref: foodb.food:FDB012375 {source="foodb.food"}
xref: hmdb:HMDB0130987 {source="hmdb"}
xref: kegg.compound:C10287 {source="kegg.compound"}
xref: knapsack:C00002902 {source="knapsack"}
xref: lincs.smallmolecule:LSM-43245 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK13090015 {source="lipidmaps"}
xref: metacyc.compound:CPD-6959 {source="metacyc.compound"}
xref: patent:CN101912377 {source="patent"}
xref: patent:EP2445488 {source="patent"}
xref: patent:KR20120000824 {source="patent"}
xref: patent:US2011224290 {source="patent"}
xref: pdb-ccd:3RL {source="pdb-ccd"}
xref: pubmed:11312782 {source="pubmed"}
xref: pubmed:15264904 {source="pubmed"}
xref: pubmed:17726731 {source="pubmed"}
xref: pubmed:18366703 {source="pubmed"}
xref: pubmed:20499322 {source="pubmed"}
xref: pubmed:21084102 {source="pubmed"}
xref: pubmed:21116625 {source="pubmed"}
xref: pubmed:21482204 {source="pubmed"}
xref: pubmed:21838877 {source="pubmed"}
xref: pubmed:21902799 {source="pubmed"}
xref: pubmed:21928089 {source="pubmed"}
xref: pubmed:21936500 {source="pubmed"}
xref: pubmed:21944294 {source="pubmed"}
xref: pubmed:21982274 {source="pubmed"}
xref: pubmed:22038118 {source="pubmed"}
xref: pubmed:22094440 {source="pubmed"}
xref: pubmed:22099605 {source="pubmed"}
xref: pubmed:22273805 {source="pubmed"}
xref: pubmed:26249340 {source="pubmed"}
xref: pubmed:30570862 {source="pubmed"}
xref: pubmed:32125846 {source="pubmed"}
xref: pubmed:32525309 {source="pubmed"}
xref: pubmed:33737656 {source="pubmed"}
xref: pubmed:33801098 {source="pubmed"}
xref: pubmed:33849700 {source="pubmed"}
xref: reaxys:2054316 {source="reaxys"}
xref: wikipedia.en:Pterostilbene {source="wikipedia.en"}
is_a: CHEBI:26776 ! stilbenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C16H16O3" xsd:string
property_value: chemrof:inchi_key_string "VLEUZFDZJKSGMX-ONEGZZNKSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" xsd:string
property_value: chemrof:mass "256.301" xsd:decimal
property_value: chemrof:monoisotopic_mass "256.10994" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1" xsd:string

[Term]
id: CHEBI:86369
name: 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid
namespace: chebi_ontology
def: "A dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3." []
subset: 3:STAR
synonym: "(3-Hydroxyphenyl)hydracrylic acid" RELATED [hmdb]
synonym: "3'-Hydroxyphenylhydracrylic acid" RELATED [hmdb]
synonym: "3-(3-Hydroxyphenyl)-3-hydroxypropionic acid" RELATED [hmdb]
synonym: "3-(3-Hydroxyphenyl)hydracrylic acid" RELATED [hmdb]
synonym: "3-(m-Hydroxyphenyl)hydracrylic acid" RELATED [hmdb]
synonym: "3-hydroxy-3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3-hydroxy-3-(3-hydroxyphenyl)propanoic acid" RELATED IUPAC:NAME [iupac]
synonym: "3-Hydroxy-3-(3-hydroxyphenyl)propionic acid" RELATED [hmdb]
synonym: "3-Hydroxyphenyl-hydracrylic acid" RELATED [hmdb]
synonym: "b-(m-Hydroxyphenyl)hydracrylic acid" RELATED [hmdb]
synonym: "beta-(m-Hydroxyphenyl)hydracrylic acid" RELATED [hmdb]
synonym: "HPHPA" RELATED [hmdb]
xref: cas:3247-75-4 {source="cas"}
xref: hmdb:HMDB0002643 {source="hmdb"}
xref: reaxys:3201161 {source="reaxys"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C9H10O4" xsd:string
property_value: chemrof:inchi_key_string "KHTAGVZHYUZYMF-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)" xsd:string
property_value: chemrof:mass "182.175" xsd:decimal
property_value: chemrof:monoisotopic_mass "182.05791" xsd:decimal
property_value: chemrof:smiles_string "O=C(O)CC(O)c1cccc(O)c1" xsd:string

[Term]
id: CHEBI:8824
name: trans-rhaponticin
namespace: chebi_ontology
def: "A rhaponticin in which the double bond adopts a <i>trans</i>-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities." []
subset: 3:STAR
synonym: "(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol" RELATED [iupac]
synonym: "(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol" RELATED [iupac]
synonym: "(E)-rhaponticin" RELATED [chebi]
synonym: "3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "ponticin" RELATED [chemidplus]
synonym: "rhaponticin" RELATED [chemidplus]
synonym: "rhaponticin" RELATED [uniprot_ft]
synonym: "rhaponticine" RELATED [chemidplus]
synonym: "rhapontin" RELATED [chemidplus]
xref: agr:IND44126010 {source="agr"}
xref: cas:155-58-8 {source="cas"}
xref: foodb.food:FDB008525 {source="foodb.food"}
xref: kegg.compound:C10288 {source="kegg.compound"}
xref: knapsack:C00002904 {source="knapsack"}
xref: lipidmaps:LMPK13090002 {source="lipidmaps"}
xref: pubmed:19235684 {source="pubmed"}
xref: pubmed:21782194 {source="pubmed"}
xref: pubmed:22121779 {source="pubmed"}
xref: pubmed:22452262 {source="pubmed"}
xref: pubmed:23220535 {source="pubmed"}
xref: pubmed:23364836 {source="pubmed"}
xref: pubmed:23421127 {source="pubmed"}
xref: pubmed:24362821 {source="pubmed"}
xref: pubmed:25127020 {source="pubmed"}
xref: pubmed:26598549 {source="pubmed"}
xref: pubmed:27930969 {source="pubmed"}
xref: pubmed:28364627 {source="pubmed"}
xref: pubmed:30015877 {source="pubmed"}
xref: pubmed:30666906 {source="pubmed"}
xref: pubmed:31095470 {source="pubmed"}
xref: pubmed:31108853 {source="pubmed"}
xref: pubmed:32662907 {source="pubmed"}
xref: pubmed:32926752 {source="pubmed"}
xref: pubmed:33088192 {source="pubmed"}
xref: pubmed:33494167 {source="pubmed"}
xref: pubmed:33605003 {source="pubmed"}
xref: pubmed:33770502 {source="pubmed"}
xref: pubmed:7362262 {source="pubmed"}
xref: wikipedia.en:Rhaponticin {source="wikipedia.en"}
is_a: CHEBI:26195 ! polyphenol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H24O9" xsd:string
property_value: chemrof:inchi_key_string "GKAJCVFOJGXVIA-DXKBKAGUSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1" xsd:string
property_value: chemrof:mass "420.414" xsd:decimal
property_value: chemrof:monoisotopic_mass "420.14203" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O" xsd:string

[Term]
id: CHEBI:88354
name: 3-hydroxyphloretin 2'-O-xylosylglucoside
namespace: chebi_ontology
def: "An aryl β-<small>D</small>-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-<em>O</em>-β-<small>D</small>-xylosyl-β-<small>D</small>-glucosyl group." []
subset: 3:STAR
synonym: "2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "3-hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside)" RELATED [chebi]
synonym: "3-hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside)" RELATED [chebi]
synonym: "3-hydroxyphloretin 2'-(6-O-xylosylglucoside)" RELATED [chebi]
is_a: CHEBI:71230 ! dihydrochalcones
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C26H32O15" xsd:string
property_value: chemrof:inchi_key_string "ILXISCCVBSLKSX-SUFHHTCNSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1" xsd:string
property_value: chemrof:mass "584.527" xsd:decimal
property_value: chemrof:monoisotopic_mass "584.17412" xsd:decimal
property_value: chemrof:smiles_string "O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:88363
name: 8,5'-diferulic acid
is_a: CHEBI:26195 ! polyphenol

[Term]
id: CHEBI:8870
name: Rishitin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Rishitin" RELATED [kegg.compound]
xref: cas:18178-54-6 {source="cas"}
xref: kegg.compound:C09715 {source="kegg.compound"}
xref: knapsack:C00003178 {source="knapsack"}
is_a: CHEBI:26191 ! polyol
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H22O2" xsd:string
property_value: chemrof:inchi_key_string "XSCYYIVXGBKTOC-GZZJDILISA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1" xsd:string
property_value: chemrof:mass "222.328" xsd:decimal
property_value: chemrof:monoisotopic_mass "222.16198" xsd:decimal
property_value: chemrof:smiles_string "C=C(C)[C@@H]1CCC2=C(C1)[C@H](C)[C@@H](O)[C@H](O)C2" xsd:string

[Term]
id: CHEBI:8907
name: rubixanthin
namespace: chebi_ontology
def: "A carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union." []
subset: 3:STAR
synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3R)-beta,psi-caroten-3-ol" RELATED IUPAC:NAME [iupac]
synonym: "(all-E,3R)-rubixanthin" RELATED [chebi]
synonym: "E 161d" RELATED [chebi]
synonym: "E161d" RELATED [chebi]
synonym: "Natural yellow 27" RELATED [chemidplus]
synonym: "Rubixanthin" RELATED [kegg.compound]
xref: cas:3763-55-1 {source="cas"}
xref: hmdb:HMDB0035836 {source="hmdb"}
xref: kegg.compound:C08611 {source="kegg.compound"}
xref: knapsack:C00003785 {source="knapsack"}
xref: lipidmaps:LMPR01070281 {source="lipidmaps"}
xref: pubmed:10563863 {source="pubmed"}
xref: pubmed:4762756 {source="pubmed"}
xref: reaxys:2342671 {source="reaxys"}
xref: wikipedia.en:Rubixanthin {source="wikipedia.en"}
is_a: CHEBI:27325 ! xanthophyll
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C40H56O" xsd:string
property_value: chemrof:inchi_key_string "ABTRFGSPYXCGMR-AXXBKCDFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" xsd:string
property_value: chemrof:mass "552.887" xsd:decimal
property_value: chemrof:monoisotopic_mass "552.43312" xsd:decimal
property_value: chemrof:smiles_string "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string

[Term]
id: CHEBI:89400
name: stigmastanol
namespace: chebi_ontology
def: "A 3-hydroxy steroid that is 5α-stigmastane which is substituted at the 3β position by a hydroxy group." []
subset: 3:STAR
synonym: "(3beta,5alpha)-stigmastan-3-ol" RELATED [iupac]
synonym: "(3beta,5alpha,20S)-stigmastan-3-ol" RELATED [iupac]
synonym: "(5alpha)-stigmastan-3beta-ol" EXACT IUPAC:NAME [IUPAC]
synonym: "(5alpha)-stigmastan-3beta-ol" RELATED IUPAC:NAME [iupac]
synonym: "24alpha-ethylcholestanol" RELATED [chemidplus]
synonym: "5,6-dihydro-beta-sitosterol" RELATED [chemidplus]
synonym: "dihydrositosterin" RELATED [chemidplus]
synonym: "fucostanol" RELATED [chemidplus]
synonym: "sitostanol" RELATED [chemidplus]
xref: cas:83-45-4 {source="cas"}
xref: hmdb:HMDB0000494 {source="hmdb"}
xref: kegg.compound:C19644 {source="kegg.compound"}
xref: knapsack:C00032163 {source="knapsack"}
xref: lipidmaps:LMST01040128 {source="lipidmaps"}
xref: metacyc.compound:CPD-8481 {source="metacyc.compound"}
xref: pubmed:10517218 {source="pubmed"}
xref: pubmed:10539742 {source="pubmed"}
xref: pubmed:11060358 {source="pubmed"}
xref: pubmed:16331855 {source="pubmed"}
xref: pubmed:16487675 {source="pubmed"}
xref: pubmed:1730022 {source="pubmed"}
xref: wikipedia.en:Stigmastanol {source="wikipedia.en"}
is_a: CHEBI:26125 ! phytosterols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C29H52O" xsd:string
property_value: chemrof:inchi_key_string "LGJMUZUPVCAVPU-HRJGVYIJSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" xsd:string
property_value: chemrof:mass "416.734" xsd:decimal
property_value: chemrof:monoisotopic_mass "416.40182" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" xsd:string

[Term]
id: CHEBI:89634
name: Melanin
namespace: chebi_ontology
subset: 2:STAR
xref: cas:8049-97-6 {source="cas"}
xref: hmdb:HMDB0004068 {source="hmdb"}
is_a: CHEBI:72544 ! flavonoids
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C18H10N2O4" xsd:string
property_value: chemrof:inchi_key_string "XUMBMVFBXHLACL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3" xsd:string
property_value: chemrof:mass "318.288" xsd:decimal
property_value: chemrof:monoisotopic_mass "318.06406" xsd:decimal
property_value: chemrof:smiles_string "Cc1c(=O)c(=O)c2c3cnc4c(C)c(=O)c(=O)c(c5cnc1c52)c43" xsd:string

[Term]
id: CHEBI:90
name: (-)-epicatechin
namespace: chebi_ontology
alt_id: CHEBI:18484
def: "A catechin with (2<i>R</i>,3<i>R</i>)-configuration." []
subset: 3:STAR
synonym: "(-)-Epicatechin" RELATED [kegg.compound]
synonym: "(-)-epicatechin" RELATED [uniprot_ft]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" RELATED IUPAC:NAME [iupac]
xref: cas:490-46-0 {source="cas"}
xref: kegg.compound:C09727 {source="kegg.compound"}
xref: knapsack:C00000956 {source="knapsack"}
xref: lincs.smallmolecule:LSM-20956 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12020003 {source="lipidmaps"}
xref: metacyc.compound:CPD-7630 {source="metacyc.compound"}
xref: pubmed:10427682 {source="pubmed"}
xref: pubmed:7655336 {source="pubmed"}
xref: reaxys:92760 {source="reaxys"}
is_a: CHEBI:23053 ! catechin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H14O6" xsd:string
property_value: chemrof:inchi_key_string "PFTAWBLQPZVEMU-UKRRQHHQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" xsd:string
property_value: chemrof:mass "290.271" xsd:decimal
property_value: chemrof:monoisotopic_mass "290.07904" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C[C@H]1O" xsd:string

[Term]
id: CHEBI:90236
is_a: CHEBI:26873 ! terpenoid

[Term]
id: CHEBI:90275
name: lactucopicrin
name: lactucopicrin 
namespace: chebi_ontology
def: "A sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of lactucin. Found in chicory." []
subset: 2:STAR
synonym: "(+)-Lactucopicrin" RELATED [knapsack]
synonym: "(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate" EXACT IUPAC:NAME [IUPAC]
synonym: "(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate" RELATED IUPAC:NAME [iupac]
synonym: "Lactopicrin" RELATED [chemidplus]
synonym: "Lactupicrin" RELATED [knapsack]
xref: cas:65725-11-3 {source="cas"}
xref: hmdb:HMDB0035828 {source="hmdb"}
xref: knapsack:C00003312 {source="knapsack"}
xref: pubmed:10858433 {source="pubmed"}
xref: pubmed:15507374 {source="pubmed"}
xref: pubmed:16621374 {source="pubmed"}
xref: reaxys:1358541 {source="reaxys"}
xref: wikipedia.en:Lactucopicrin {source="wikipedia.en"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C23H22O7" xsd:string
property_value: chemrof:inchi_key_string "UMVSOHBRAQTGQI-XGARDCMYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1" xsd:string
property_value: chemrof:mass "410.422" xsd:decimal
property_value: chemrof:monoisotopic_mass "410.13655" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C(CO)=CC(=O)C1=C(C)C[C@H](OC(=O)Cc1ccc(O)cc1)[C@@]1([H])C(=C)C(=O)O[C@]21[H]" xsd:string

[Term]
id: CHEBI:9045
name: Sayanedine
namespace: chebi_ontology
subset: 2:STAR
synonym: "Sayanedine" RELATED [kegg.compound]
xref: cas:30564-92-2 {source="cas"}
xref: hmdb:HMDB0030718 {source="hmdb"}
xref: kegg.compound:C10527 {source="kegg.compound"}
xref: knapsack:C00002571 {source="knapsack"}
is_a: CHEBI:50753 ! isoflavonoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C17H14O5" xsd:string
property_value: chemrof:inchi_key_string "JSDXTLJPMLRQOB-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3" xsd:string
property_value: chemrof:mass "298.294" xsd:decimal
property_value: chemrof:monoisotopic_mass "298.08412" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc2c(=O)c(-c3ccc(O)c(OC)c3)coc2c1" xsd:string

[Term]
id: CHEBI:9048
name: Schisantherin A
namespace: chebi_ontology
subset: 2:STAR
synonym: "Schisantherin A" RELATED [kegg.compound]
xref: cas:58546-56-8 {source="cas"}
xref: kegg.compound:C10881 {source="kegg.compound"}
xref: knapsack:C00002625 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H32O9" xsd:string
property_value: chemrof:inchi_key_string "UFCGDBKFOKKVAC-DSASHONVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1" xsd:string
property_value: chemrof:mass "536.577" xsd:decimal
property_value: chemrof:monoisotopic_mass "536.20463" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1" xsd:string

[Term]
id: CHEBI:9055
name: scoparone
namespace: chebi_ontology
def: "A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities." []
subset: 3:STAR
synonym: "6,7-dimethoxy-2H-1-benzopyran-2-one" RELATED [iupac]
synonym: "6,7-dimethoxy-2H-chromen-2-one" EXACT IUPAC:NAME [IUPAC]
synonym: "6,7-dimethoxy-2H-chromen-2-one" RELATED IUPAC:NAME [iupac]
synonym: "6,7-dimethoxybenzopyran-2-one" RELATED [chemidplus]
synonym: "6,7-dimethoxycoumarin" RELATED [kegg.compound]
synonym: "6,7-dimethylesculetin" RELATED [chemidplus]
synonym: "aesculetin dimethyl ether" RELATED [chemidplus]
synonym: "escoparone" RELATED [chemidplus]
synonym: "esculetin 6,7-dimethyl ether" RELATED [chebi]
synonym: "esculetin dimethyl ether" RELATED [chemidplus]
synonym: "O,O-dimethylesculetin" RELATED [chebi]
synonym: "O-methylisoscopoletin" RELATED [chebi]
synonym: "O-methylscopoletin" RELATED [chebi]
synonym: "scoparon" RELATED [chemidplus]
synonym: "scoparone" RELATED [uniprot_ft]
synonym: "scopoletin methyl ether" RELATED [chebi]
synonym: "scopoletin monomethyl ether" RELATED [chebi]
xref: cas:120-08-1 {source="cas"}
xref: chemspider:8110 {source="chemspider"}
xref: foodb.food:FDB002774 {source="foodb.food"}
xref: hmdb:HMDB0030818 {source="hmdb"}
xref: kegg.compound:C09311 {source="kegg.compound"}
xref: knapsack:C00002498 {source="knapsack"}
xref: metacyc.compound:CPD-14452 {source="metacyc.compound"}
xref: pubmed:157008 {source="pubmed"}
xref: pubmed:1830846 {source="pubmed"}
xref: pubmed:22068685 {source="pubmed"}
xref: pubmed:23086487 {source="pubmed"}
xref: pubmed:23930012 {source="pubmed"}
xref: pubmed:27188970 {source="pubmed"}
xref: pubmed:27306123 {source="pubmed"}
xref: pubmed:27869223 {source="pubmed"}
xref: pubmed:27929444 {source="pubmed"}
xref: pubmed:27983636 {source="pubmed"}
xref: pubmed:28623783 {source="pubmed"}
xref: pubmed:28950382 {source="pubmed"}
xref: pubmed:28970015 {source="pubmed"}
xref: pubmed:29164835 {source="pubmed"}
xref: pubmed:29793313 {source="pubmed"}
xref: pubmed:29901189 {source="pubmed"}
xref: pubmed:29921497 {source="pubmed"}
xref: pubmed:30119184 {source="pubmed"}
xref: pubmed:30360359 {source="pubmed"}
xref: pubmed:30736072 {source="pubmed"}
xref: pubmed:30861122 {source="pubmed"}
xref: pubmed:30934718 {source="pubmed"}
xref: pubmed:31421545 {source="pubmed"}
xref: pubmed:32000066 {source="pubmed"}
xref: pubmed:32521698 {source="pubmed"}
xref: pubmed:32877694 {source="pubmed"}
xref: pubmed:32961278 {source="pubmed"}
xref: pubmed:33090488 {source="pubmed"}
xref: pubmed:33560596 {source="pubmed"}
xref: pubmed:33894369 {source="pubmed"}
xref: pubmed:34410946 {source="pubmed"}
xref: pubmed:544448 {source="pubmed"}
xref: pubmed:700833 {source="pubmed"}
xref: reaxys:169572 {source="reaxys"}
xref: wikipedia.en:Scoparone {source="wikipedia.en"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C11H10O4" xsd:string
property_value: chemrof:inchi_key_string "GUAFOGOEJLSQBT-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3" xsd:string
property_value: chemrof:mass "206.197" xsd:decimal
property_value: chemrof:monoisotopic_mass "206.05791" xsd:decimal
property_value: chemrof:smiles_string "COc1cc2ccc(=O)oc2cc1OC" xsd:string

[Term]
id: CHEBI:9062
name: scutellarein
namespace: chebi_ontology
def: "Flavone substituted with hydroxy groups at C-4', -5, -6 and -7." []
subset: 3:STAR
synonym: "4',5,6,7-Tetrahydroxyflavanone" RELATED [chemidplus]
synonym: "5,6,7,4'-Tetrahydroxyflavone" RELATED [chemidplus]
synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [chemidplus]
synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "6-Hydroxyapigenin" RELATED [kegg.compound]
synonym: "Isocarthamidin" RELATED [kegg.compound]
synonym: "Scutellarein" RELATED [kegg.compound]
xref: cas:529-53-3 {source="cas"}
xref: kegg.compound:C10184 {source="kegg.compound"}
xref: knapsack:C00003834 {source="knapsack"}
xref: metacyc.compound:CPD-12726 {source="metacyc.compound"}
xref: pubmed:10724177 {source="pubmed"}
xref: reaxys:289959 {source="reaxys"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C15H10O6" xsd:string
property_value: chemrof:inchi_key_string "JVXZRQGOGOXCEC-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H" xsd:string
property_value: chemrof:mass "286.239" xsd:decimal
property_value: chemrof:monoisotopic_mass "286.04774" xsd:decimal
property_value: chemrof:smiles_string "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12" xsd:string

[Term]
id: CHEBI:9127
name: Sesamolinol
namespace: chebi_ontology
subset: 2:STAR
synonym: "Sesamolinol" RELATED [kegg.compound]
xref: cas:100016-94-2 {source="cas"}
xref: kegg.compound:C10883 {source="kegg.compound"}
xref: knapsack:C00002626 {source="knapsack"}
is_a: CHEBI:33853 ! phenols
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O7" xsd:string
property_value: chemrof:inchi_key_string "OJVGWDJIYBTWDS-AFHBHXEDSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1" xsd:string
property_value: chemrof:mass "372.373" xsd:decimal
property_value: chemrof:monoisotopic_mass "372.1209" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@]1([H])CO[C@@H]2Oc1ccc(O)c(OC)c1" xsd:string

[Term]
id: CHEBI:9151
name: Sinalbin
namespace: chebi_ontology
subset: 2:STAR
synonym: "p-Hydroxybenzyl glucosinolate" RELATED [kegg.compound]
synonym: "Sinalbin" RELATED [kegg.compound]
xref: cas:20196-67-2 {source="cas"}
xref: kegg.compound:C08426 {source="kegg.compound"}
xref: knapsack:C00001487 {source="knapsack"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H19NO10S2" xsd:string
property_value: chemrof:inchi_key_string "WWBNBPSEKLOHJU-LPUQOGTASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1" xsd:string
property_value: chemrof:mass "425.437" xsd:decimal
property_value: chemrof:monoisotopic_mass "425.04504" xsd:decimal
property_value: chemrof:smiles_string "O=S(=O)(O)ON=C(Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:9159
name: sinensetin
namespace: chebi_ontology
def: "A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively." []
subset: 3:STAR
synonym: "2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one" RELATED IUPAC:NAME [iupac]
synonym: "5,6,7,3',4'-Pentamethoxyflavone" RELATED [kegg.compound]
synonym: "Pedalitin permethyl ether" RELATED [lipidmaps]
xref: cas:2306-27-6 {source="cas"}
xref: hmdb:HMDB0036633 {source="hmdb"}
xref: kegg.compound:C10186 {source="kegg.compound"}
xref: knapsack:C00013596 {source="knapsack"}
xref: lincs.smallmolecule:LSM-3903 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12111250 {source="lipidmaps"}
xref: pubmed:22438091 {source="pubmed"}
xref: pubmed:25735898 {source="pubmed"}
xref: reaxys:345748 {source="reaxys"}
xref: wikipedia.en:Sinensetin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O7" xsd:string
property_value: chemrof:inchi_key_string "LKMNXYDUQXAUCZ-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3" xsd:string
property_value: chemrof:mass "372.373" xsd:decimal
property_value: chemrof:monoisotopic_mass "372.1209" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC" xsd:string

[Term]
id: CHEBI:9162
name: sinigrin(1-)
namespace: chebi_ontology
def: "An alkenylglucosinolate that is the conjugate base of sinigrin." []
subset: 3:STAR
synonym: "1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" RELATED [iupac]
synonym: "allylglucosinolate" RELATED [chebi]
synonym: "Sinigrin" RELATED [kegg.compound]
synonym: "sinigrin" RELATED [uniprot_ft]
synonym: "sinigrin anion" RELATED [chebi]
xref: cas:3952-98-5 {source="cas"}
xref: kegg.compound:C08427 {source="kegg.compound"}
xref: reaxys:1407048 {source="reaxys"}
is_a: CHEBI:24279 ! glucosinolate
property_value: chemrof:charge "-1" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16NO9S2" xsd:string
property_value: chemrof:inchi_key_string "PHZOWSSBXJXFOR-GLVDENFASA-M" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1" xsd:string
property_value: chemrof:mass "358.37" xsd:decimal
property_value: chemrof:monoisotopic_mass "358.0272" xsd:decimal
property_value: chemrof:smiles_string "C=CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" xsd:string

[Term]
id: CHEBI:9188
name: solanine
namespace: chebi_ontology
def: "A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (<em>Solanum tuberosum</em>). It is a trisccharide derivative of solanidine [(22β)-solanid-5-en-3β-ol]." []
subset: 3:STAR
synonym: "alpha-Solanin" RELATED [chemidplus]
synonym: "alpha-solanine" RELATED [chebi]
synonym: "solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "Solanine" RELATED [kegg.compound]
xref: cas:20562-02-1 {source="cas"}
xref: hmdb:HMDB0034202 {source="hmdb"}
xref: kegg.compound:C10820 {source="kegg.compound"}
xref: knapsack:C00002262 {source="knapsack"}
xref: lincs.smallmolecule:LSM-3583 {source="lincs.smallmolecule"}
xref: metacyc.compound:CPD-9211 {source="metacyc.compound"}
xref: pubmed:18022776 {source="pubmed"}
xref: pubmed:21485553 {source="pubmed"}
xref: pubmed:23411230 {source="pubmed"}
xref: pubmed:23454444 {source="pubmed"}
xref: pubmed:23473422 {source="pubmed"}
xref: pubmed:23494897 {source="pubmed"}
xref: pubmed:23790833 {source="pubmed"}
xref: pubmed:23954587 {source="pubmed"}
xref: pubmed:24051269 {source="pubmed"}
xref: reaxys:77607 {source="reaxys"}
xref: wikipedia.en:Solanine {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C45H73NO15" xsd:string
property_value: chemrof:inchi_key_string "ZGVSETXHNHBTRK-UDJLNJFBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1" xsd:string
property_value: chemrof:mass "868.071" xsd:decimal
property_value: chemrof:monoisotopic_mass "867.49802" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])N3C[C@@H](C)CC[C@]3([H])[C@@H](C)[C@]12[H]" xsd:string

[Term]
id: CHEBI:9209
name: soyasapogenol B
namespace: chebi_ontology
def: "A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3β, 22β and 24-positions." []
subset: 3:STAR
synonym: "(3beta,22beta)-olean-12-ene-3,22,24-triol" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,22beta)-olean-12-ene-3,22,24-triol" RELATED IUPAC:NAME [iupac]
synonym: "24-hydroxysophoradiol" RELATED [metacyc.compound]
synonym: "soyasapogenol B" RELATED [uniprot_ft]
synonym: "soyasapogenol-B" RELATED [chebi]
xref: cas:595-15-3 {source="cas"}
xref: kegg.compound:C08980 {source="kegg.compound"}
xref: knapsack:C00000256 {source="knapsack"}
xref: metacyc.compound:CPD-7610 {source="metacyc.compound"}
xref: patent:WO0181612 {source="patent"}
xref: pubmed:12172845 {source="pubmed"}
xref: pubmed:16478469 {source="pubmed"}
xref: pubmed:21480462 {source="pubmed"}
xref: reaxys:4911811 {source="reaxys"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H50O3" xsd:string
property_value: chemrof:inchi_key_string "YOQAQNKGFOLRGT-UXXABWCISA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1" xsd:string
property_value: chemrof:mass "458.727" xsd:decimal
property_value: chemrof:monoisotopic_mass "458.376" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)C[C@@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)CO" xsd:string

[Term]
id: CHEBI:9210
name: Soyasaponin A1
namespace: chebi_ontology
subset: 2:STAR
synonym: "Soyasaponin A1" RELATED [kegg.compound]
xref: cas:78693-94-4 {source="cas"}
xref: kegg.compound:C08982 {source="kegg.compound"}
xref: knapsack:C00003552 {source="knapsack"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C59H96O29" xsd:string
property_value: chemrof:inchi_key_string "XFXHYKZIZSNVSQ-TZRAUYBZSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1" xsd:string
property_value: chemrof:mass "1269.388" xsd:decimal
property_value: chemrof:monoisotopic_mass "1268.60373" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)[C@@H](O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1(C)CO" xsd:string

[Term]
id: CHEBI:9211
name: soyasaponin I
namespace: chebi_ontology
def: "A triterpenoid saponin that is composed of soyasapogenol B having an α-<small>L</small>-rhamnopyranosyl-(1→2)-β-<small>D</small>-galactopyranosyl-(1→2)-β-<small>D</small>-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage." []
subset: 3:STAR
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" RELATED IUPAC:NAME [iupac]
synonym: "(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid" RELATED [iupac]
synonym: "soyasaponin 1" RELATED [chebi]
synonym: "soyasaponin Bb" RELATED [chebi]
synonym: "Soyasaponin I" RELATED [kegg.compound]
xref: cas:51330-27-9 {source="cas"}
xref: kegg.compound:C08983 {source="kegg.compound"}
xref: knapsack:C00003553 {source="knapsack"}
xref: metacyc.compound:CPD-13255 {source="metacyc.compound"}
xref: patent:JP2010018552 {source="patent"}
xref: pubmed:11394903 {source="pubmed"}
xref: pubmed:1294698 {source="pubmed"}
xref: pubmed:19060406 {source="pubmed"}
xref: pubmed:20350545 {source="pubmed"}
xref: pubmed:20923188 {source="pubmed"}
xref: pubmed:9491761 {source="pubmed"}
xref: pubmed:9501471 {source="pubmed"}
xref: reaxys:5375730 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C48H78O18" xsd:string
property_value: chemrof:inchi_key_string "PTDAHAWQAGSZDD-IOVCITQVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1" xsd:string
property_value: chemrof:mass "943.134" xsd:decimal
property_value: chemrof:monoisotopic_mass "942.51882" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)C[C@@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(C)CO" xsd:string

[Term]
id: CHEBI:9228
name: Spinasaponin A
namespace: chebi_ontology
subset: 2:STAR
synonym: "Spinasaponin A" RELATED [kegg.compound]
xref: cas:25406-56-8 {source="cas"}
xref: kegg.compound:C08984 {source="kegg.compound"}
xref: knapsack:C00003554 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C42H66O14" xsd:string
property_value: chemrof:inchi_key_string "BQPYEFAVIPEQIK-CGCSGISQSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1" xsd:string
property_value: chemrof:mass "794.976" xsd:decimal
property_value: chemrof:monoisotopic_mass "794.44526" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]21C" xsd:string

[Term]
id: CHEBI:9254
name: magnesium distearate
namespace: chebi_ontology
subset: 3:STAR
synonym: "magnesium dioctadecanoate" EXACT IUPAC:NAME [IUPAC]
synonym: "magnesium dioctadecanoate" RELATED IUPAC:NAME [iupac]
synonym: "magnesium distearate" RELATED [chemidplus]
synonym: "magnesium octadecanoate" RELATED [chemidplus]
synonym: "Magnesium stearate" RELATED [kegg.compound]
xref: beilstein:3919702 {source="beilstein"}
xref: cas:557-04-0 {source="cas"}
xref: gmelin:777020 {source="gmelin"}
xref: kegg.drug:D02189 {source="kegg.drug"}
is_a: CHEBI:190299 ! organic magnesium salt
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "2C18H35O2.Mg" xsd:string
property_value: chemrof:inchi_key_string "HQKMJHAJHXVSDF-UHFFFAOYSA-L" xsd:string
property_value: chemrof:inchi_string "InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2" xsd:string
property_value: chemrof:mass "591.257" xsd:decimal
property_value: chemrof:monoisotopic_mass "590.51245" xsd:decimal
property_value: chemrof:smiles_string "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]" xsd:string

[Term]
id: CHEBI:9271
name: stevioside
namespace: chebi_ontology
def: "A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic β-<small>D</small>-glucoside has been converted to the corresponding β-<small>D</small>-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the <em>Stevia rebaudiana</em> plant native to South America." []
subset: 3:STAR
synonym: "1-O-{13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose" EXACT IUPAC:NAME [IUPAC]
synonym: "1-O-{13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose" RELATED IUPAC:NAME [iupac]
synonym: "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester" RELATED [chebi]
synonym: "stevioside" RELATED [uniprot_ft]
synonym: "stevioside" RELATED [kegg.compound]
synonym: "steviosin" RELATED [chemidplus]
xref: agr:IND606343899 {source="agr"}
xref: cas:57817-89-7 {source="cas"}
xref: foodb.food:FDB013538 {source="foodb.food"}
xref: hmdb:HMDB0034945 {source="hmdb"}
xref: kegg.compound:C09189 {source="kegg.compound"}
xref: knapsack:C00003485 {source="knapsack"}
xref: metacyc.compound:CPD-14504 {source="metacyc.compound"}
xref: pubmed:14561506 {source="pubmed"}
xref: pubmed:15610349 {source="pubmed"}
xref: pubmed:28363166 {source="pubmed"}
xref: pubmed:30319406 {source="pubmed"}
xref: pubmed:30735218 {source="pubmed"}
xref: pubmed:30820204 {source="pubmed"}
xref: pubmed:30890404 {source="pubmed"}
xref: pubmed:31020296 {source="pubmed"}
xref: pubmed:31075241 {source="pubmed"}
xref: pubmed:31182573 {source="pubmed"}
xref: wikipedia.en:Stevioside {source="wikipedia.en"}
is_a: CHEBI:23849 ! diterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C38H60O18" xsd:string
property_value: chemrof:inchi_key_string "UEDUENGHJMELGK-HYDKPPNVSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1" xsd:string
property_value: chemrof:mass "804.88" xsd:decimal
property_value: chemrof:monoisotopic_mass "804.37797" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4" xsd:string

[Term]
id: CHEBI:9349
name: sulfonyldimethane
namespace: chebi_ontology
subset: 3:STAR
synonym: "Dimethyl sulfone" RELATED [kegg.compound]
synonym: "dimethyl sulfone" RELATED [iupac]
synonym: "dimethyl sulfone" RELATED [uniprot_ft]
synonym: "dimethyl sulphone" RELATED [chemidplus]
synonym: "methylsulfonylmethane" RELATED [nist]
synonym: "Sulfonylbismethane" RELATED [kegg.compound]
synonym: "sulfonyldimethane" EXACT IUPAC:NAME [IUPAC]
synonym: "sulfonyldimethane" RELATED IUPAC:NAME [iupac]
synonym: "sulphonylbismethane" RELATED [nist]
xref: beilstein:1737717 {source="beilstein"}
xref: cas:67-71-0 {source="cas"}
xref: gmelin:130437 {source="gmelin"}
xref: kegg.compound:C11142 {source="kegg.compound"}
is_a: CHEBI:33261 ! organosulfur compound
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C2H6O2S" xsd:string
property_value: chemrof:inchi_key_string "HHVIBTZHLRERCL-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3" xsd:string
property_value: chemrof:mass "94.135" xsd:decimal
property_value: chemrof:monoisotopic_mass "94.00885" xsd:decimal
property_value: chemrof:smiles_string "CS(C)(=O)=O" xsd:string

[Term]
id: CHEBI:9400
name: tangeretin
namespace: chebi_ontology
def: "A pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8." []
subset: 3:STAR
synonym: "4',5,6,7,8-pentamethoxyflavone" RELATED [chemidplus]
synonym: "5,6,7,8,4'-Pentamethoxyflavone" RELATED [kegg.compound]
synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [chebi]
synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC:NAME [IUPAC]
synonym: "5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one" RELATED IUPAC:NAME [iupac]
synonym: "Tangeretin" RELATED [kegg.compound]
synonym: "tangeritin" RELATED [chebi]
xref: cas:481-53-8 {source="cas"}
xref: hmdb:HMDB0030539 {source="hmdb"}
xref: kegg.compound:C10190 {source="kegg.compound"}
xref: knapsack:C00001105 {source="knapsack"}
xref: lincs.smallmolecule:LSM-2548 {source="lincs.smallmolecule"}
xref: lipidmaps:LMPK12111443 {source="lipidmaps"}
xref: patent:CN101947215 {source="patent"}
xref: patent:CN102344429 {source="patent"}
xref: pubmed:22476082 {source="pubmed"}
xref: pubmed:22585555 {source="pubmed"}
xref: pubmed:22850615 {source="pubmed"}
xref: pubmed:23137376 {source="pubmed"}
xref: pubmed:23254473 {source="pubmed"}
xref: pubmed:23265538 {source="pubmed"}
xref: reaxys:351695 {source="reaxys"}
xref: wikipedia.en:Tangeritin {source="wikipedia.en"}
is_a: CHEBI:42491 ! flavone
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C20H20O7" xsd:string
property_value: chemrof:inchi_key_string "ULSUXBXHSYSGDT-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3" xsd:string
property_value: chemrof:mass "372.373" xsd:decimal
property_value: chemrof:monoisotopic_mass "372.1209" xsd:decimal
property_value: chemrof:smiles_string "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1" xsd:string

[Term]
id: CHEBI:9433
name: Tellimagrandin I
namespace: chebi_ontology
subset: 2:STAR
synonym: "1-Desgalloyleugeniin" RELATED [kegg.compound]
synonym: "Tellimagrandin I" RELATED [kegg.compound]
xref: cas:79786-08-6 {source="cas"}
xref: kegg.compound:C10241 {source="kegg.compound"}
xref: knapsack:C00002938 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C34H26O22" xsd:string
property_value: chemrof:inchi_key_string "YKDNTEQLKGYZHT-HTCCRONFSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1" xsd:string
property_value: chemrof:mass "786.56" xsd:decimal
property_value: chemrof:monoisotopic_mass "786.09157" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@H]1[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2OC(O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:9454
name: Terminalin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Gallagic acid" RELATED [kegg.compound]
synonym: "Terminalin" RELATED [kegg.compound]
xref: cas:155144-63-1 {source="cas"}
xref: kegg.compound:C10242 {source="kegg.compound"}
xref: knapsack:C00002939 {source="knapsack"}
is_a: CHEBI:26848 ! tannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C28H10O16" xsd:string
property_value: chemrof:inchi_key_string "UGAJKWZVPNVCIO-UHFFFAOYSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H" xsd:string
property_value: chemrof:mass "602.372" xsd:decimal
property_value: chemrof:monoisotopic_mass "601.99688" xsd:decimal
property_value: chemrof:smiles_string "O=c1oc2c(O)c3oc(=O)c4c5c(oc(=O)c6cc(O)c(O)c(O)c65)c(O)c5oc(=O)c(c2c2c(O)c(O)c(O)cc12)c3c54" xsd:string

[Term]
id: CHEBI:9517
name: Theasaponin
namespace: chebi_ontology
subset: 2:STAR
synonym: "Theasaponin" RELATED [kegg.compound]
xref: cas:11055-93-9 {source="cas"}
xref: kegg.compound:C08986 {source="kegg.compound"}
xref: knapsack:C00003556 {source="knapsack"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C59H92O27" xsd:string
property_value: chemrof:inchi_key_string "BWPGKXYWPBQBPV-MWQJAWBESA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1" xsd:string
property_value: chemrof:mass "1233.358" xsd:decimal
property_value: chemrof:monoisotopic_mass "1232.5826" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@]4([H])CC(C)(C)[C@@H](OC(=O)/C(C)=CC)[C@H](OC(C)=O)[C@]4(CO)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CO" xsd:string

[Term]
id: CHEBI:9518
name: theasinensin A
namespace: chebi_ontology
def: "A biflavonoid that is obtained by coupling of two molecules of (−)-epigallocatechin 3-gallate resulting in a bond between positions C-2 of the hydroxyphenyl ring. It is a natural product found in oolong tea." []
subset: 3:STAR
synonym: "(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis{[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2,3-diyl]} bis(3,4,5-trihydroxybenzoate)" RELATED [iupac]
synonym: "(4,4',5,5',6,6'-hexahydroxy[biphenyl]-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)" EXACT IUPAC:NAME [IUPAC]
synonym: "(4,4',5,5',6,6'-hexahydroxy[biphenyl]-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)" RELATED IUPAC:NAME [iupac]
synonym: "theasinensin A" RELATED [kegg.compound]
xref: agr:IND606662805 {source="agr"}
xref: cas:89064-31-3 {source="cas"}
xref: chemspider:390965 {source="chemspider"}
xref: foodb.food:FDB018261 {source="foodb.food"}
xref: hmdb:HMDB0038360 {source="hmdb"}
xref: kegg.compound:C09972 {source="kegg.compound"}
xref: knapsack:C00001010 {source="knapsack"}
xref: lipidmaps:LMPK12030006 {source="lipidmaps"}
xref: pubmed:11312805 {source="pubmed"}
xref: pubmed:14735433 {source="pubmed"}
xref: pubmed:21082860 {source="pubmed"}
xref: pubmed:21864060 {source="pubmed"}
xref: pubmed:21881268 {source="pubmed"}
xref: pubmed:24011231 {source="pubmed"}
xref: pubmed:24947273 {source="pubmed"}
xref: pubmed:25576246 {source="pubmed"}
xref: pubmed:27309380 {source="pubmed"}
xref: pubmed:28831484 {source="pubmed"}
xref: pubmed:30530630 {source="pubmed"}
xref: pubmed:32255112 {source="pubmed"}
xref: pubmed:33619960 {source="pubmed"}
xref: pubmed:34201131 {source="pubmed"}
xref: pubmed:34208050 {source="pubmed"}
xref: pubmed:34299073 {source="pubmed"}
xref: pubmed:34420207 {source="pubmed"}
xref: wikipedia.en:Theasinensin_A {source="wikipedia.en"}
is_a: CHEBI:166895 ! procyanidin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C44H34O22" xsd:string
property_value: chemrof:inchi_key_string "YUULFXAQUWEYNP-GXAWFILRSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1" xsd:string
property_value: chemrof:mass "914.734" xsd:decimal
property_value: chemrof:monoisotopic_mass "914.15417" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:9522
name: theogallin
namespace: chebi_ontology
def: "A gallate ester resulting from the formal condensation of gallic acid with the (5<i>R</i>)-hydroxy group of (−)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group)." []
subset: 3:STAR
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" RELATED IUPAC:NAME [iupac]
synonym: "Theogallin" RELATED [kegg.compound]
xref: beilstein:2226689 {source="beilstein"}
xref: cas:17365-11-6 {source="cas"}
xref: kegg.compound:C10834 {source="kegg.compound"}
xref: knapsack:C00002676 {source="knapsack"}
xref: pubmed:17725856 {source="pubmed"}
xref: pubmed:17910815 {source="pubmed"}
xref: reaxys:3169213 {source="reaxys"}
is_a: CHEBI:24182 ! gallotannin
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C14H16O10" xsd:string
property_value: chemrof:inchi_key_string "LDPLFHGGZNSKDS-FTBFGRRBSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1" xsd:string
property_value: chemrof:mass "344.272" xsd:decimal
property_value: chemrof:monoisotopic_mass "344.07435" xsd:decimal
property_value: chemrof:smiles_string "O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1" xsd:string

[Term]
id: CHEBI:9577
name: (-)-alpha-thujone
namespace: chebi_ontology
def: "The (1S,4R,5R)-stereoisomer of α-thujone." []
subset: 3:STAR
synonym: "(-)-3-thujanone" RELATED [nist]
synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [nist]
synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [iupac]
synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" RELATED IUPAC:NAME [iupac]
synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC:NAME [IUPAC]
synonym: "(1S,4R,5R)-thujan-3-one" RELATED IUPAC:NAME [iupac]
synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [nist]
synonym: "alpha-thujone" RELATED [nist]
synonym: "l-thujone" RELATED [chemidplus]
synonym: "Thujon" RELATED [chemidplus]
synonym: "Thujone" RELATED [kegg.compound]
xref: cas:546-80-5 {source="cas"}
xref: kegg.compound:C09906 {source="kegg.compound"}
xref: knapsack:C00000804 {source="knapsack"}
xref: knapsack:C00003064 {source="knapsack"}
xref: lipidmaps:LMPR0102120019 {source="lipidmaps"}
xref: metacyc.compound:CPD-14067 {source="metacyc.compound"}
xref: pubmed:17260254 {source="pubmed"}
xref: pubmed:24486357 {source="pubmed"}
xref: reaxys:4660369 {source="reaxys"}
is_a: CHEBI:26873 ! terpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C10H16O" xsd:string
property_value: chemrof:inchi_key_string "USMNOWBWPHYOEA-MRTMQBJTSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" xsd:string
property_value: chemrof:mass "152.237" xsd:decimal
property_value: chemrof:monoisotopic_mass "152.12012" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12C[C@@]1(C(C)C)CC(=O)[C@@H]2C" xsd:string

[Term]
id: CHEBI:9630
name: tomatine
namespace: chebi_ontology
def: "A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of <small>D</small>-glucose, one unit of <small>D</small>-xylose, and one unit of <small>D</small>-galactose." []
subset: 3:STAR
synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC:NAME [IUPAC]
synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED IUPAC:NAME [iupac]
synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [chemidplus]
synonym: "A''-Tomatidine" RELATED [chemidplus]
synonym: "alpha-tomatine" RELATED [chemidplus]
synonym: "lycopersicin" RELATED [chemidplus]
synonym: "Tomatin" RELATED [hmdb]
synonym: "Tomatine" RELATED [kegg.compound]
xref: cas:17406-45-0 {source="cas"}
xref: hmdb:HMDB0034103 {source="hmdb"}
xref: kegg.compound:C10827 {source="kegg.compound"}
xref: knapsack:C00002268 {source="knapsack"}
xref: lipidmaps:LMST01150015 {source="lipidmaps"}
xref: pubmed:17585910 {source="pubmed"}
xref: pubmed:17979099 {source="pubmed"}
xref: pubmed:19457446 {source="pubmed"}
xref: pubmed:19514731 {source="pubmed"}
xref: pubmed:20300588 {source="pubmed"}
xref: pubmed:21264526 {source="pubmed"}
xref: pubmed:21541327 {source="pubmed"}
xref: pubmed:23448507 {source="pubmed"}
xref: pubmed:25772114 {source="pubmed"}
xref: reaxys:78250 {source="reaxys"}
xref: wikipedia.en:Tomatine {source="wikipedia.en"}
is_a: CHEBI:22315 ! alkaloid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C50H83NO21" xsd:string
property_value: chemrof:inchi_key_string "REJLGAUYTKNVJM-SGXCCWNXSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" xsd:string
property_value: chemrof:mass "1034.2" xsd:decimal
property_value: chemrof:monoisotopic_mass "1033.54576" xsd:decimal
property_value: chemrof:smiles_string "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2" xsd:string

[Term]
id: CHEBI:9647
name: Trachelogenin
namespace: chebi_ontology
subset: 2:STAR
synonym: "(-)-Trachelogenin" RELATED [kegg.compound]
synonym: "Trachelogenin" RELATED [kegg.compound]
xref: cas:34209-69-3 {source="cas"}
xref: kegg.compound:C10891 {source="kegg.compound"}
xref: knapsack:C00000600 {source="knapsack"}
is_a: CHEBI:26004 ! phenylpropanoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H24O7" xsd:string
property_value: chemrof:inchi_key_string "YFVZKLQNMNKWSB-BTYIYWSLSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1" xsd:string
property_value: chemrof:mass "388.416" xsd:decimal
property_value: chemrof:monoisotopic_mass "388.1522" xsd:decimal
property_value: chemrof:smiles_string "COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O" xsd:string

[Term]
id: CHEBI:9698
name: Tricyclodehydroisohumulone
namespace: chebi_ontology
subset: 2:STAR
synonym: "Tricyclodehydroisohumulone" RELATED [kegg.compound]
xref: beilstein:2422131 {source="beilstein"}
xref: cas:56143-68-1 {source="cas"}
xref: kegg.compound:C10723 {source="kegg.compound"}
xref: knapsack:C00002709 {source="knapsack"}
is_a: CHEBI:26658 ! sesquiterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C21H28O5" xsd:string
property_value: chemrof:inchi_key_string "FZQFCXBBPNGZEI-QZHPCCELSA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1" xsd:string
property_value: chemrof:mass "360.45" xsd:decimal
property_value: chemrof:monoisotopic_mass "360.19367" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC(=O)[C@]3(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@]31C[C@H](C(=C)C)C2(C)C" xsd:string

[Term]
id: CHEBI:9908
name: ursolic acid
namespace: chebi_ontology
def: "A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a β-hydroxy group at position 3." []
subset: 3:STAR
synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [chemidplus]
synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC:NAME [IUPAC]
synonym: "3beta-hydroxyurs-12-en-28-oic acid" RELATED IUPAC:NAME [iupac]
synonym: "malol" RELATED [chemidplus]
synonym: "prunol" RELATED [chemidplus]
synonym: "Ursolic acid" RELATED [kegg.compound]
synonym: "urson" RELATED [chemidplus]
xref: cas:77-52-1 {source="cas"}
xref: drugbank:DB15588 {source="drugbank"}
xref: foodb.food:FDB014373 {source="foodb.food"}
xref: hmdb:HMDB0002395 {source="hmdb"}
xref: kegg.compound:C08988 {source="kegg.compound"}
xref: knapsack:C00003558 {source="knapsack"}
xref: lipidmaps:LMPR0106180007 {source="lipidmaps"}
xref: pdb-ccd:6Q5 {source="pdb-ccd"}
xref: pubmed:17516089 {source="pubmed"}
xref: pubmed:28493531 {source="pubmed"}
xref: pubmed:30496629 {source="pubmed"}
xref: reaxys:2228563 {source="reaxys"}
xref: wikipedia.en:Ursolic_acid {source="wikipedia.en"}
is_a: CHEBI:36615 ! triterpenoid
property_value: chemrof:charge "0" xsd:integer
property_value: chemrof:generalized_empirical_formula "C30H48O3" xsd:string
property_value: chemrof:inchi_key_string "WCGUUGGRBIKTOS-GPOJBZKASA-N" xsd:string
property_value: chemrof:inchi_string "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1" xsd:string
property_value: chemrof:mass "456.711" xsd:decimal
property_value: chemrof:monoisotopic_mass "456.36035" xsd:decimal
property_value: chemrof:smiles_string "[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C" xsd:string

[Term]
id: ENVO:02000090
name: ash
def: "An environmental material that is the non-aqueous, non-gaseous residues that remain after something is burned." [https://en.wikipedia.org/wiki/Ash]
is_a: CDNO:0000001 ! dietary chemical component

[Term]
id: PATO:0000001
name: quality
namespace: quality
alt_id: PATO:0000072
def: "A dependent entity that inheres in a bearer by virtue of how the bearer is related to other entities" [PATOC:GVG]

[Term]
id: PATO:0000033
name: concentration of
namespace: quality
def: "A quality inhering in a substance by virtue of the amount of the bearer's there is mixed with another substance." [Wikipedia:http\://en.wikipedia.org/wiki/concentration]
subset: attribute_slim
subset: relational_slim
subset: scalar_slim
synonym: "concentration" EXACT []

[Term]
id: PATO:0001241
name: physical object quality
namespace: quality
alt_id: PATO:0001237
alt_id: PATO:0001238
def: "A quality which inheres in a continuant." [PATOC:GVG]
comment: Relational qualities are qualities that hold between multiple entities. Normal (monadic) qualities such as the shape of a eyeball exist purely as a quality of that eyeball. A relational quality such as sensitivity to light is a quality of that eyeball (and connecting nervous system) as it relates to incoming light waves/particles.
synonym: "monadic quality of a continuant" EXACT []
synonym: "monadic quality of an object" NARROW []
synonym: "monadic quality of continuant" NARROW []
synonym: "multiply inhering quality of a physical entity" EXACT []
synonym: "quality of a continuant" EXACT []
synonym: "quality of a single physical entity" EXACT []
synonym: "quality of an object" EXACT []
synonym: "quality of continuant" EXACT []
xref: snap:Quality
is_a: PATO:0000001 ! quality

[Typedef]
id: BFO:0000050
name: part of
def: "a core relation that holds between a part and its whole" []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000111 "is part of" xsd:string
property_value: IAO:0000112 "my brain is part of my body (continuant parthood, two material entities)" xsd:string
property_value: IAO:0000112 "my stomach cavity is part of my stomach (continuant parthood, immaterial entity is part of material entity)" xsd:string
property_value: IAO:0000112 "this day is part of this year (occurrent parthood)" xsd:string
property_value: IAO:0000116 "Everything is part of itself. Any part of any part of a thing is itself part of that thing. Two distinct things cannot be part of each other." xsd:string
property_value: IAO:0000116 "Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string
property_value: IAO:0000116 "Parthood requires the part and the whole to have compatible classes: only an occurrent can be part of an occurrent; only a process can be part of a process; only a continuant can be part of a continuant; only an independent continuant can be part of an independent continuant; only an immaterial entity can be part of an immaterial entity; only a specifically dependent continuant can be part of a specifically dependent continuant; only a generically dependent continuant can be part of a generically dependent continuant. (This list is not exhaustive.)\n\nA continuant cannot be part of an occurrent: use 'participates in'. An occurrent cannot be part of a continuant: use 'has participant'. A material entity cannot be part of an immaterial entity: use 'has location'. A specifically dependent continuant cannot be part of an independent continuant: use 'inheres in'. An independent continuant cannot be part of a specifically dependent continuant: use 'bearer of'." xsd:string
property_value: IAO:0000118 "part_of" xsd:string
property_value: RO:0001900 RO:0001901
property_value: seeAlso http://ontologydesignpatterns.org/wiki/Community:Parts_and_Collections
property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:PartOf
property_value: seeAlso "http://www.obofoundry.org/ro/#OBO_REL:part_of" xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Part_of" xsd:anyURI
is_transitive: true
is_a: RO:0002131 ! overlaps
inverse_of: BFO:0000051 ! has part

[Typedef]
id: BFO:0000051
name: has part
namespace: chebi_ontology
def: "a core relation that holds between a whole and its part" []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
xref: BFO:0000051
property_value: IAO:0000111 "has part" xsd:string
property_value: IAO:0000112 "my body has part my brain (continuant parthood, two material entities)" xsd:string
property_value: IAO:0000112 "my stomach has part my stomach cavity (continuant parthood, material entity has part immaterial entity)" xsd:string
property_value: IAO:0000112 "this year has part this day (occurrent parthood)" xsd:string
property_value: IAO:0000116 "Everything has itself as a part. Any part of any part of a thing is itself part of that thing. Two distinct things cannot have each other as a part." xsd:string
property_value: IAO:0000116 "Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string
property_value: IAO:0000116 "Parthood requires the part and the whole to have compatible classes: only an occurrent have an occurrent as part; only a process can have a process as part; only a continuant can have a continuant as part; only an independent continuant can have an independent continuant as part; only a specifically dependent continuant can have a specifically dependent continuant as part; only a generically dependent continuant can have a generically dependent continuant as part. (This list is not exhaustive.)\n\nA continuant cannot have an occurrent as part: use 'participates in'. An occurrent cannot have a continuant as part: use 'has participant'. An immaterial entity cannot have a material entity as part: use 'location of'. An independent continuant cannot have a specifically dependent continuant as part: use 'bearer of'. A specifically dependent continuant cannot have an independent continuant as part: use 'inheres in'." xsd:string
property_value: IAO:0000118 "has_part" xsd:string
property_value: RO:0001900 RO:0001901
is_cyclic: false
is_transitive: true
is_a: RO:0002131 ! overlaps

[Typedef]
id: BFO:0000062
name: preceded by
def: "x is preceded by y if and only if the time point at which y ends is before or equivalent to the time point at which x starts. Formally: x preceded by y iff ω(y) <= α(x), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." []
subset: ro-eco
property_value: dcterms:source "http://www.obofoundry.org/ro/#OBO_REL:preceded_by" xsd:string
property_value: IAO:0000111 "preceded by" xsd:string
property_value: IAO:0000116 "An example is: translation preceded_by transcription; aging preceded_by development (not however death preceded_by aging). Where derives_from links classes of continuants, preceded_by links classes of processes. Clearly, however, these two relations are not independent of each other. Thus if cells of type C1 derive_from cells of type C, then any cell division involving an instance of C1 in a given lineage is preceded_by cellular processes involving an instance of C.    The assertion P preceded_by P1 tells us something about Ps in general: that is, it tells us something about what happened earlier, given what we know about what happened later. Thus it does not provide information pointing in the opposite direction, concerning instances of P1 in general; that is, that each is such as to be succeeded by some instance of P. Note that an assertion to the effect that P preceded_by P1 is rather weak; it tells us little about the relations between the underlying instances in virtue of which the preceded_by relation obtains. Typically we will be interested in stronger relations, for example in the relation immediately_preceded_by, or in relations which combine preceded_by with a condition to the effect that the corresponding instances of P and P1 share participants, or that their participants are connected by relations of derivation, or (as a first step along the road to a treatment of causality) that the one process in some way affects (for example, initiates or regulates) the other." xsd:string
property_value: IAO:0000118 "is preceded by" xsd:string
property_value: IAO:0000118 "preceded_by" xsd:string
holds_over_chain: BFO:0000050 BFO:0000062
is_transitive: true
is_a: RO:0002086 ! ends after
inverse_of: BFO:0000063 ! precedes

[Typedef]
id: BFO:0000063
name: precedes
def: "x precedes y if and only if the time point at which x ends is before or equivalent to the time point at which y starts. Formally: x precedes y iff ω(x) <= α(y), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." []
subset: ro-eco
property_value: IAO:0000111 "precedes" xsd:string
holds_over_chain: BFO:0000050 BFO:0000063
is_transitive: true
is_a: RO:0002222 ! temporally related to

[Typedef]
id: BFO:0000066
name: occurs in
def: "b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t" []
comment: Paraphrase of definition: a relation between a process and an independent continuant, in which the process takes place entirely within the independent continuant
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000111 "occurs in" xsd:string
property_value: IAO:0000118 "occurs_in" xsd:string
property_value: IAO:0000118 "unfolds in" xsd:string
property_value: IAO:0000118 "unfolds_in" xsd:string
property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl
property_value: seeAlso "https://wiki.geneontology.org/Occurs_in" xsd:anyURI

[Typedef]
id: BFO:0000067
name: contains process
def: "[copied from inverse property 'occurs in'] b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t" []
comment: Paraphrase of definition: a relation between an independent continuant and a process, in which the process takes place entirely within the independent continuant
property_value: IAO:0000111 "site of" xsd:string
property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl

[Typedef]
id: ENVO:01001307
name: partially_surrounded_by
def: "x partially_surrounded_by y if and only if (1) x is adjacent to y and for the region r that is adjacent to x, r partially overlaps y (2) the shared boundary between x and y occupies  a non-trivial proportion of the outermost boundary of x" []
comment: Definition modified from 'surrounded by'.
property_value: IAO:0000112 "A duck swimming in a pond is partially surrounded by air and partially surrounded by water." xsd:string

[Typedef]
id: ENVO:01003004
name: derives from part of
def: "A relation between two distinct material entities, the new entity and the old entity, in which the new entity begins to exist through the separation or transformation of a part of the old entity, and the new entity inherits a significant portion of the matter belonging to that part of the old entity." []

[Typedef]
id: ENVO:02000200
name: has increased levels of
def: "A has part relationship between a whole and a part, where the number of parts present in the whole is higher than in comparable entities." []
comment: This relation is present in ENVO to support compositional classes such as "X-enriched soil". These will later be formalized, and a different relation from RO may be chosen.
property_value: seeAlso https://github.com/EnvironmentOntology/envo/issues/1380

[Typedef]
id: RO:0000052
name: characteristic of
def: "a relation between a specifically dependent continuant (the characteristic) and any other entity (the bearer), in which the characteristic depends on the bearer for its existence." []
comment: Note that this relation was previously called "inheres in", but was changed to be called "characteristic of" because BFO2 uses "inheres in" in a more restricted fashion. This relation differs from BFO2:inheres_in in two respects: (1) it does not impose a range constraint, and thus it allows qualities of processes, as well as of information entities, whereas BFO2 restricts inheres_in to only apply to independent continuants (2) it is declared functional, i.e. something can only be a characteristic of one thing.
property_value: IAO:0000111 "inheres in" xsd:string
property_value: IAO:0000112 "this fragility is a characteristic of this vase" xsd:string
property_value: IAO:0000112 "this red color is a characteristic of this apple" xsd:string
property_value: IAO:0000118 "inheres_in" xsd:string
property_value: RO:0001900 RO:0001901
is_functional: true
is_a: RO:0002314 ! characteristic of part of
inverse_of: RO:0000053 ! has characteristic

[Typedef]
id: RO:0000053
name: has characteristic
def: "Inverse of characteristic_of" []
property_value: IAO:0000111 "bearer of" xsd:string
property_value: IAO:0000112 "this apple is bearer of this red color" xsd:string
property_value: IAO:0000112 "this vase is bearer of this fragility" xsd:string
property_value: IAO:0000116 "A bearer can have many dependents, and its dependents can exist for different periods of time, but none of its dependents can exist when the bearer does not exist." xsd:string
property_value: IAO:0000118 "bearer_of" xsd:string
property_value: IAO:0000118 "is bearer of" xsd:string
property_value: RO:0001900 RO:0001901
is_inverse_functional: true

[Typedef]
id: RO:0000056
name: participates in
def: "a relation between a continuant and a process, in which the continuant is somehow involved in the process" []
property_value: IAO:0000111 "participates in" xsd:string
property_value: IAO:0000112 "this blood clot participates in this blood coagulation" xsd:string
property_value: IAO:0000112 "this input material (or this output material) participates in this process" xsd:string
property_value: IAO:0000112 "this investigator participates in this investigation" xsd:string
property_value: IAO:0000118 "participates_in" xsd:string
inverse_of: RO:0000057 ! has participant

[Typedef]
id: RO:0000057
name: has participant
def: "a relation between a process and a continuant, in which the continuant is somehow involved in the process" []
property_value: dcterms:source "http://www.obofoundry.org/ro/#OBO_REL:has_participant" xsd:string
property_value: IAO:0000111 "has participant" xsd:string
property_value: IAO:0000112 "this blood coagulation has participant this blood clot" xsd:string
property_value: IAO:0000112 "this investigation has participant this investigator" xsd:string
property_value: IAO:0000112 "this process has participant this input material (or this output material)" xsd:string
property_value: IAO:0000116 "Has_participant is a primitive instance-level relation between a process, a continuant, and a time at which the continuant participates in some way in the process. The relation obtains, for example, when this particular process of oxygen exchange across this particular alveolar membrane has_participant this particular sample of hemoglobin at this particular time." xsd:string
property_value: IAO:0000118 "has_participant" xsd:string
holds_over_chain: BFO:0000051 RO:0000057

[Typedef]
id: RO:0000079
name: function of
def: "a relation between a function and an independent continuant (the bearer), in which the function specifically depends on the bearer for its existence" []
comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020.
property_value: IAO:0000112 "this catalysis function is a function of this enzyme" xsd:string
property_value: IAO:0000116 "A function inheres in its bearer at all times for which the function exists, however the function need not be realized at all the times that the function exists." xsd:string
property_value: IAO:0000118 "function_of" xsd:string
property_value: IAO:0000118 "is function of" xsd:string
is_a: RO:0000052 ! characteristic of
inverse_of: RO:0000085 ! has function

[Typedef]
id: RO:0000080
name: quality of
def: "a relation between a quality and an independent continuant (the bearer), in which the quality specifically depends on the bearer for its existence" []
comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020.
property_value: IAO:0000112 "this red color is a quality of this apple" xsd:string
property_value: IAO:0000116 "A quality inheres in its bearer at all times for which the quality exists." xsd:string
property_value: IAO:0000118 "is quality of" xsd:string
property_value: IAO:0000118 "quality_of" xsd:string
is_a: RO:0000052 ! characteristic of
inverse_of: RO:0000086 ! has quality

[Typedef]
id: RO:0000081
name: role of
def: "a relation between a role and an independent continuant (the bearer), in which the role specifically depends on the bearer for its existence" []
comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020.
property_value: IAO:0000112 "this investigator role is a role of this person" xsd:string
property_value: IAO:0000116 "A role inheres in its bearer at all times for which the role exists, however the role need not be realized at all the times that the role exists." xsd:string
property_value: IAO:0000118 "is role of" xsd:string
property_value: IAO:0000118 "role_of" xsd:string
is_a: RO:0000052 ! characteristic of
inverse_of: RO:0000087 ! has role

[Typedef]
id: RO:0000085
name: has function
def: "a relation between an independent continuant (the bearer) and a function, in which the function specifically depends on the bearer for its existence" []
property_value: IAO:0000112 "this enzyme has function this catalysis function (more colloquially: this enzyme has this catalysis function)" xsd:string
property_value: IAO:0000116 "A bearer can have many functions, and its functions can exist for different periods of time, but none of its functions can exist when the bearer does not exist. A function need not be realized at all the times that the function exists." xsd:string
property_value: IAO:0000118 "has_function" xsd:string
is_a: RO:0000053 ! has characteristic

[Typedef]
id: RO:0000086
name: has quality
def: "a relation between an independent continuant (the bearer) and a quality, in which the quality specifically depends on the bearer for its existence" []
property_value: IAO:0000112 "this apple has quality this red color" xsd:string
property_value: IAO:0000116 "A bearer can have many qualities, and its qualities can exist for different periods of time, but none of its qualities can exist when the bearer does not exist." xsd:string
property_value: IAO:0000118 "has_quality" xsd:string
is_a: RO:0000053 ! has characteristic

[Typedef]
id: RO:0000087
name: has role
namespace: chebi_ontology
def: "a relation between an independent continuant (the bearer) and a role, in which the role specifically depends on the bearer for its existence" []
xref: RO:0000087
property_value: IAO:0000112 "this person has role this investigator role (more colloquially: this person has this role of investigator)" xsd:string
property_value: IAO:0000116 "A bearer can have many roles, and its roles can exist for different periods of time, but none of its roles can exist when the bearer does not exist. A role need not be realized at all the times that the role exists." xsd:string
property_value: IAO:0000118 "has_role" xsd:string
range: BFO:0000023 ! role
is_cyclic: false
is_transitive: false
is_a: RO:0000053 ! has characteristic

[Typedef]
id: RO:0000091
name: has disposition
def: "a relation between an independent continuant (the bearer) and a disposition, in which the disposition specifically depends on the bearer for its existence" []
is_a: RO:0000053 ! has characteristic
inverse_of: RO:0000092 ! disposition of

[Typedef]
id: RO:0000092
name: disposition of
def: "inverse of has disposition" []
comment: This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020.
subset: RO:0002259
is_a: RO:0000052 ! characteristic of

[Typedef]
id: RO:0001000
name: derives from
def: "a relation between two distinct material entities, the new entity and the old entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity" []
subset: ro-eco
property_value: IAO:0000112 "this cell derives from this parent cell (cell division)" xsd:string
property_value: IAO:0000112 "this nucleus derives from this parent nucleus (nuclear division)" xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops from'." xsd:string
property_value: IAO:0000118 "derives_from" xsd:string
property_value: IAO:0000232 "This relation is taken from the RO2005 version of RO. It may be obsoleted and replaced by relations with different definitions. See also the 'develops from' family of relations." xsd:string

[Typedef]
id: RO:0001001
name: derives into
def: "a relation between two distinct material entities, the old entity and the new entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity" []
subset: ro-eco
property_value: IAO:0000112 "this parent cell derives into this cell (cell division)" xsd:string
property_value: IAO:0000112 "this parent nucleus derives into this nucleus (nuclear division)" xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops into'. To avoid making statements about a future that may not come to pass, it is often better to use the backward-looking 'derives from' rather than the forward-looking 'derives into'." xsd:string
property_value: IAO:0000118 "derives_into" xsd:string

[Typedef]
id: RO:0001015
name: location of
def: "a relation between two independent continuants, the location and the target, in which the target is entirely within the location" []
property_value: IAO:0000111 "is location of" xsd:string
property_value: IAO:0000112 "my head is the location of my brain" xsd:string
property_value: IAO:0000112 "this cage is the location of this rat" xsd:string
property_value: IAO:0000116 "Most location relations will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string
property_value: IAO:0000118 "location_of" xsd:string
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0001025
name: located in
def: "a relation between two independent continuants, the target and the location, in which the target is entirely within the location" []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: dcterms:source "http://www.obofoundry.org/ro/#OBO_REL:located_in" xsd:string
property_value: IAO:0000111 "located in" xsd:string
property_value: IAO:0000112 "my brain is located in my head" xsd:string
property_value: IAO:0000112 "this rat is located in this cage" xsd:string
property_value: IAO:0000116 "Location as a relation between instances: The primitive instance-level relation c located_in r at t reflects the fact that each continuant is at any given time associated with exactly one spatial region, namely its exact location. Following we can use this relation to define a further instance-level location relation - not between a continuant and the region which it exactly occupies, but rather between one continuant and another. c is located in c1, in this sense, whenever the spatial region occupied by c is part_of the spatial region occupied by c1.    Note that this relation comprehends both the relation of exact location between one continuant and another which obtains when r and r1 are identical (for example, when a portion of fluid exactly fills a cavity), as well as those sorts of inexact location relations which obtain, for example, between brain and head or between ovum and uterus" xsd:string
property_value: IAO:0000116 "Most location relations will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/" xsd:string
property_value: IAO:0000118 "located_in" xsd:string
property_value: RO:0001900 RO:0001901
property_value: seeAlso "https://wiki.geneontology.org/Located_in" xsd:anyURI

[Typedef]
id: RO:0002007
name: bounding layer of
def: "X outer_layer_of Y iff:\n. X :continuant that bearer_of some PATO:laminar\n. X part_of Y\n. exists Z :surface\n. X has_boundary Z\n. Z boundary_of Y\n\nhas_boundary: http://purl.obolibrary.org/obo/RO_0002002\nboundary_of: http://purl.obolibrary.org/obo/RO_0002000" []
comment: A relationship that applies between a continuant and its outer, bounding layer.  Examples include the relationship between a multicellular organism and its integument, between an animal cell and its plasma membrane, and between a membrane bound organelle and its outer/bounding membrane.
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172

[Typedef]
id: RO:0002013
name: has regulatory component activity
def: "A 'has regulatory component activity' B if A and B are GO molecular functions (GO_0003674), A has_component B and A is regulated by B." []
is_a: RO:0002017 ! has component activity
is_a: RO:0002334 ! regulated by
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-05-24T09:30:46Z

[Typedef]
id: RO:0002014
name: has negative regulatory component activity
def: "A relationship that holds between a GO molecular function and a component of that molecular function that negatively regulates the activity of the whole.  More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is negatively regulated by B." []
comment: By convention GO molecular functions are classified by their effector function.  Internal regulatory functions are treated as components.  For example, NMDA glutmate receptor activity is a cation channel activity with positive regulatory component 'glutamate binding' and negative regulatory components including 'zinc binding' and 'magnesium binding'.
is_a: RO:0002013 ! has regulatory component activity
is_a: RO:0002335 ! negatively regulated by
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-05-24T09:31:01Z

[Typedef]
id: RO:0002015
name: has positive regulatory component activity
def: "A relationship that holds between a GO molecular function and a component of that molecular function that positively regulates the activity of the whole.  More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is positively regulated by B." []
comment: By convention GO molecular functions are classified by their effector function and internal regulatory functions are treated as components.  So, for example calmodulin has a protein binding activity that has positive regulatory component activity calcium binding activity. Receptor tyrosine kinase activity is a tyrosine kinase activity that has positive regulatory component 'ligand binding'.
is_a: RO:0002013 ! has regulatory component activity
is_a: RO:0002336 ! positively regulated by
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-05-24T09:31:17Z

[Typedef]
id: RO:0002017
name: has component activity
comment: A 'has component activity' B if A is A and B are molecular functions (GO_0003674) and A has_component B.
is_a: RO:0002018 ! has component process
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-05-24T09:44:33Z

[Typedef]
id: RO:0002018
name: has component process
def: "w 'has process component' p if p and w are processes,  w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type." []
is_a: RO:0002180 ! has component
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-05-24T09:49:21Z

[Typedef]
id: RO:0002022
name: directly regulated by
comment: Process(P2) is directly regulated by process(P1) iff: P1 regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2).  For example, if protein A has protein binding activity(P1) that targets protein B and this binding  regulates the kinase activity (P2) of protein B then P1 directly regulates P2. {xref="https://orcid.org/0000-0002-7073-9172"}
is_a: RO:0002334 ! regulated by
inverse_of: RO:0002578 ! directly regulates
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-09-17T13:52:24Z

[Typedef]
id: RO:0002023
name: directly negatively regulated by
def: "Process(P2) is directly negatively regulated by process(P1) iff: P1 negatively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2).  For example, if protein A has protein binding activity(P1) that targets protein B and this binding  negatively regulates the kinase activity (P2) of protein B then P2 directly negatively regulated by P1." [https://orcid.org/0000-0002-7073-9172]
is_a: RO:0002022 ! directly regulated by
inverse_of: RO:0002630 ! directly negatively regulates
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-09-17T13:52:38Z

[Typedef]
id: RO:0002024
name: directly positively regulated by
def: "Process(P2) is directly postively regulated by process(P1) iff: P1 positively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2).  For example, if protein A has protein binding activity(P1) that targets protein B and this binding positively regulates the kinase activity (P2) of protein B then P2 is directly postively regulated by P1." [https://orcid.org/0000-0002-7073-9172]
is_a: RO:0002022 ! directly regulated by
inverse_of: RO:0002629 ! directly positively regulates
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-09-17T13:52:47Z

[Typedef]
id: RO:0002025
name: has effector activity
def: "A 'has effector activity' B if A and B are GO molecular functions (GO_0003674),  A 'has component activity' B and B is the effector (output function) of B.  Each compound function has only one effector activity." [https://orcid.org/0000-0002-7073-9172]
comment: This relation is designed for constructing compound molecular functions, typically in combination with one or more regulatory component activity relations.
is_functional: true
is_a: RO:0002017 ! has component activity
created_by: https://orcid.org/0000-0002-7073-9172
creation_date: 2017-09-22T14:14:36Z

[Typedef]
id: RO:0002084
name: during which ends
comment: Previously had ID  http://purl.obolibrary.org/obo/RO_0002122 in test files in sandpit - but this seems to have been dropped from ro-edit.owl at some point.  No re-use under this ID AFAIK, but leaving note here in case we run in to clashes down the line.  Official ID now chosen from DOS ID range.
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172

[Typedef]
id: RO:0002086
name: ends after
comment: X ends_after Y iff: end(Y) before_or_simultaneous_with end(X)
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
is_transitive: true
is_a: RO:0002222 ! temporally related to

[Typedef]
id: RO:0002087
name: immediately preceded by
comment: X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y)
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000118 "starts_at_end_of" xsd:string
is_a: BFO:0000062 ! preceded by
inverse_of: RO:0002090 ! immediately precedes

[Typedef]
id: RO:0002090
name: immediately precedes
comment: X immediately_precedes_Y iff: end(X) simultaneous_with start(Y)
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000118 "ends_at_start_of" xsd:string
property_value: IAO:0000118 "meets" xsd:string
property_value: RO:0002575 BFO:0000063
is_a: BFO:0000063 ! precedes

[Typedef]
id: RO:0002093
name: ends during
comment: X ends_during Y iff: ((start(Y) before_or_simultaneous_with end(X)) AND end(X) before_or_simultaneous_with end(Y). 
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000118 "o" xsd:string
property_value: IAO:0000118 "overlaps" xsd:string

[Typedef]
id: RO:0002131
name: overlaps
def: "x overlaps y if and only if there exists some z such that x has part z and z part of y" []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_gocam
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: RO:0001900 RO:0001901
holds_over_chain: BFO:0000050 BFO:0000050
holds_over_chain: BFO:0000051 BFO:0000050 {RO:0002582="true"}
holds_over_chain: BFO:0000051 RO:0002131
is_symmetric: true
is_a: RO:0002323 ! mereotopologically related to
transitive_over: BFO:0000050 ! part of
expand_expression_to: "http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y)" []

[Typedef]
id: RO:0002163
name: spatially disjoint from
def: "A is spatially_disjoint_from B if and only if they have no parts in common" []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "There are two ways to encode this as a shortcut relation. The other possibility to use an annotation assertion between two classes, and expand this to a disjointness axiom. " xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/22293552
property_value: IAO:0000232 "Note that it would be possible to use the relation to label the relationship between a near infinite number of structures - between the rings of saturn and my left earlobe. The intent is that this is used for parsiomoniously for disambiguation purposes - for example, between siblings in a jointly exhaustive pairwise disjointness hierarchy" xsd:string
property_value: RO:0001900 RO:0001901
property_value: seeAlso "https://github.com/obophenotype/uberon/wiki/Part-disjointness-Design-Pattern" xsd:anyURI
expand_expression_to: "BFO_0000051 exactly 0 (BFO_0000050 some ?Y)" []

[Typedef]
id: RO:0002180
name: has component
def: "w 'has component' p if w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type." []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "The definition of 'has component' is still under discussion. The challenge is in providing a definition that does not imply transitivity." xsd:string
property_value: IAO:0000232 "For use in recording has_part with a cardinality constraint, because OWL does not permit cardinality constraints to be used in combination with transitive object properties. In situations where you would want to say something like 'has part exactly 5 digit, you would instead use has_component exactly 5 digit." xsd:string
property_value: RO:0001900 RO:0001901
property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:Componency
is_a: BFO:0000051 ! has part

[Typedef]
id: RO:0002202
name: develops from
def: "x develops from y if and only if either (a) x directly develops from y or (b) there exists some z such that x directly develops from z and z develops from y" []
comment: This is the transitive form of the develops from relation
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0001-9114-8737
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000117 https://orcid.org/0000-0003-1980-3228
is_transitive: true
is_a: RO:0002254 ! has developmental contribution from
is_a: RO:0002258 ! developmentally preceded by
inverse_of: RO:0002203 ! develops into

[Typedef]
id: RO:0002203
name: develops into
def: "inverse of develops from" []
subset: RO:0002259
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000117 https://orcid.org/0000-0003-1980-3228
is_transitive: true
is_a: RO:0002286 ! developmentally succeeded by
is_a: RO:0002387 ! has potential to develop into
is_a: RO:0002388 ! has potential to directly develop into

[Typedef]
id: RO:0002207
name: directly develops from
def: "Candidate definition: x directly_develops from y if and only if there exists some developmental process (GO:0032502) p such that x and y both participate in p, and x is the output of p and y is the input of p, and a substantial portion of the matter of x comes from y, and the start of x is coincident with or after the end of y." []
comment: TODO - add child relations from DOS
synonym: "has developmental precursor" EXACT []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0002-7073-9172
property_value: IAO:0000119 "FBbt" xsd:string
property_value: RO:0002575 RO:0002202

[Typedef]
id: RO:0002210
name: directly develops into
def: "inverse of directly develops from" []
subset: RO:0002259
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000118 "developmental precursor of" xsd:string

[Typedef]
id: RO:0002211
name: regulates
def: "p regulates q iff p is causally upstream of q, the execution of p is not constant and varies according to specific conditions, and p influences the rate or magnitude of execution of q due to an effect either on some enabler of q or some enabler of a part of q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0001-7476-6306
property_value: IAO:0000117 https://orcid.org/0000-0002-3837-8864
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 "GO" xsd:string
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000232 "Regulation precludes parthood; the regulatory process may not be within the regulated process." xsd:string
property_value: IAO:0000589 "regulates (processual)" xsd:string
property_value: IAO:0000600 "false" xsd:boolean
holds_over_chain: RO:0002578 RO:0002578
is_transitive: true
is_a: RO:0002411 ! causally upstream of
inverse_of: RO:0002334 ! regulated by
transitive_over: RO:0002025 ! has effector activity

[Typedef]
id: RO:0002212
name: negatively regulates
def: "p negatively regulates q iff p regulates q, and p decreases the rate or magnitude of execution of q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "negatively regulates (process to process)" xsd:string
property_value: RO:0004050 RO:0002211
is_a: RO:0002211 ! regulates
is_a: RO:0002305 ! causally upstream of, negative effect
inverse_of: RO:0002335 ! negatively regulated by

[Typedef]
id: RO:0002213
name: positively regulates
def: "p positively regulates q iff p regulates q, and p increases the rate or magnitude of execution of q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "positively regulates (process to process)" xsd:string
property_value: RO:0004049 RO:0002211
holds_over_chain: RO:0002212 RO:0002212
is_transitive: true
is_a: RO:0002211 ! regulates
is_a: RO:0002304 ! causally upstream of, positive effect
inverse_of: RO:0002336 ! positively regulated by

[Typedef]
id: RO:0002215
name: capable of
def: "A relation between a material entity (such as a cell) and a process, in which the material entity has the ability to carry out the process. " []
subset: ro-eco
property_value: IAO:0000112 "mechanosensory neuron capable of detection of mechanical stimulus involved in sensory perception (GO:0050974)" xsd:string
property_value: IAO:0000112 "osteoclast SubClassOf 'capable of' some 'bone resorption'" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "has function realized in" xsd:string
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/20123131
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/21208450
property_value: IAO:0000232 "For compatibility with BFO, this relation has a shortcut definition in which the expression \"capable of some P\" expands to \"bearer_of (some realized_by only P)\"." xsd:string
is_a: RO:0002216 ! capable of part of

[Typedef]
id: RO:0002216
name: capable of part of
def: "c stands in this relationship to p if and only if there exists some p' such that c is capable_of p', and p' is part_of p." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "has function in" xsd:string
property_value: seeAlso http://purl.obolibrary.org/obo/ro/docs/reflexivity/
holds_over_chain: RO:0002215 BFO:0000050 {RO:0002582="true"}
is_a: RO:0002328 ! functionally related to
is_a: RO:0002500 ! causal agent in process

[Typedef]
id: RO:0002219
name: surrounded by
def: "x surrounded_by y if and only if (1) x is adjacent to y and for every region r that is adjacent to x, r overlaps y (2) the shared boundary between x and y occupies the majority of the outermost boundary of x" []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002220
name: adjacent to
def: "x adjacent to y if and only if x and y share a boundary." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000112 "A caterpillar walking on the surface of a leaf is adjacent_to the leaf, if one of the caterpillar appendages is touching the leaf. In contrast, a butterfly flying close to a flower is not considered adjacent, unless there are any touching parts." xsd:string {seeAlso="issuecomment-218584934"}
property_value: IAO:0000112 "The epidermis layer of a vertebrate is adjacent to the dermis." xsd:string
property_value: IAO:0000112 "The plasma membrane of a cell is adjacent to the cytoplasm, and also to the cell lumen which the cytoplasm occupies." xsd:string
property_value: IAO:0000112 "The skin of the forelimb is adjacent to the skin of the torso if these are considered anatomical subdivisions with a defined border. Otherwise a relation such as continuous_with would be used." xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "This relation acts as a join point with BSPO" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002221
name: surrounds
def: "inverse of surrounded by" []
subset: RO:0002259
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002222
name: temporally related to
comment: A relation that holds between two occurrents. This is a grouping relation that collects together all the Allen relations.
subset: ro-eco
property_value: dcterms:source "https://docs.google.com/document/d/1kBv1ep_9g3sTR-SD3jqzFqhuwo9TPNF-l-9fUDbO6rM/edit?pli=1" xsd:anyURI
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 https://en.wikipedia.org/wiki/Allen%27s_interval_algebra
property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for relations between occurrents involving the relative timing of their starts and ends." xsd:string

[Typedef]
id: RO:0002225
name: develops from part of
def: "x develops from part of y if and only if there exists some z such that x develops from z and z is part of y" []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002226
name: develops in
def: "x develops_in y if x is located in y whilst x is developing" []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 "EHDAA2" xsd:string
property_value: IAO:0000119 "Jonathan Bard, EHDAA2" xsd:string

[Typedef]
id: RO:0002229
name: ends
def: "inverse of ends with" []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002230
name: ends with
def: "x ends with y if and only if x has part y and the time point at which x ends is equivalent to the time point at which y ends. Formally: α(y) > α(x) ∧ ω(y) = ω(x), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point." []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "finished by" xsd:string

[Typedef]
id: RO:0002232
name: has end location
def: "x 'has end location' y if and only if there exists some process z such that x 'ends with' z and z 'occurs in' y" []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "ends with process that occurs in" xsd:string

[Typedef]
id: RO:0002233
name: has input
def: "p has input c iff: p is a process, c is a material entity, c is a participant in p, c is present at the start of p, and the state of c is modified during p." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "consumes" xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Has_input" xsd:anyURI
is_a: RO:0000057 ! has participant
inverse_of: RO:0002352 ! input of

[Typedef]
id: RO:0002234
name: has output
def: "p has output c iff c is a participant in p, c is present at the end of p, and c is not present in the same state at the beginning of p." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "produces" xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Has_output" xsd:anyURI

[Typedef]
id: RO:0002254
name: has developmental contribution from
def: "x has developmental contribution from y iff x has some part z such that z develops from y" []
property_value: IAO:0000112 "Mammalian thymus has developmental contribution from some pharyngeal pouch 3; Mammalian thymus has developmental contribution from some pharyngeal pouch 4 [Kardong]" xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
holds_over_chain: BFO:0000051 RO:0002254
is_a: RO:0002258 ! developmentally preceded by
inverse_of: RO:0002255 ! developmentally contributes to

[Typedef]
id: RO:0002255
name: developmentally contributes to
def: "inverse of has developmental contribution from" []
subset: RO:0002259
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
holds_over_chain: RO:0002203 BFO:0000050
is_a: RO:0002286 ! developmentally succeeded by
is_a: RO:0002385 ! has potential to developmentally contribute to

[Typedef]
id: RO:0002258
name: developmentally preceded by
def: "Candidate definition: x developmentally related to y if and only if there exists some developmental process (GO:0032502) p such that x and y both participates in p, and x is the output of p and y is the input of p" []
comment: This relation groups together various other developmental relations. It is fairly generic, encompassing induction, developmental contribution and direct and transitive develops from
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "false" xsd:boolean
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "In general you should not use this relation to make assertions - use one of the more specific relations below this one" xsd:string
is_a: RO:0002324 ! developmentally related to
inverse_of: RO:0002286 ! developmentally succeeded by

[Typedef]
id: RO:0002263
name: acts upstream of
def: "c acts upstream of p if and only if c enables some f that is involved in p' and p' occurs chronologically before p, is not part of p, and affects the execution of p. c is a material entity and f, p, p' are processes." []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: IAO:0000112 "A faulty traffic light (material entity) whose malfunctioning (a process) is causally upstream of a traffic collision (a process): the traffic light acts upstream of the collision." xsd:string
property_value: seeAlso http://wiki.geneontology.org/index.php/Acts_upstream_of
holds_over_chain: RO:0002327 RO:0002411
is_a: RO:0002264 ! acts upstream of or within

[Typedef]
id: RO:0002264
name: acts upstream of or within
def: "c acts upstream of or within p if c is enables f, and f is causally upstream of or within p. c is a material entity and p is an process." []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
synonym: "affects" RELATED []
property_value: IAO:0000112 "A gene product that has some activity, where that activity may be a part of a pathway or upstream of the pathway." xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within" xsd:anyURI
holds_over_chain: RO:0002327 RO:0002418
is_a: RO:0002500 ! causal agent in process

[Typedef]
id: RO:0002286
name: developmentally succeeded by
def: "Inverse of developmentally preceded by" []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002384 ! has developmental potential involving

[Typedef]
id: RO:0002287
name: part of developmental precursor of
property_value: IAO:0000112 "'hypopharyngeal eminence' SubClassOf 'part of precursor of' some tongue" xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002295
name: results in developmental progression of
def: "p results in the developmental progression of s iff p is a developmental process and s is an anatomical entity and p causes s to undergo a change in state at some point along its natural developmental cycle (this cycle starts with its formation, through the mature structure, and ends with its loss)." []
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000116 "This property and its subproperties are being used primarily for the definition of GO developmental processes. The property hierarchy mirrors the core GO hierarchy. In future we may be able to make do with a more minimal set of properties, but due to the way GO is currently structured we require highly specific relations to avoid incorrect entailments. To avoid this, the corresponding genus terms in GO should be declared mutually disjoint." xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: seeAlso Ontology:extensions

[Typedef]
id: RO:0002297
name: results in formation of anatomical entity
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000112 "an annotation of gene X to anatomical structure formation with results_in_formation_of UBERON:0000007 (pituitary gland) means that at the beginning of the process a pituitary gland does not exist and at the end of the process a pituitary gland exists." xsd:string
property_value: IAO:0000112 "every \"endocardial cushion formation\" (GO:0003272) results_in_formation_of some \"endocardial cushion\" (UBERON:0002062)" xsd:string
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 "GOC:mtg_berkeley_2013" xsd:string

[Typedef]
id: RO:0002304
name: causally upstream of, positive effect
def: "p is causally upstream of, positive effect q iff p is casually upstream of q, and the execution of p is required for the execution of q." []
comment: holds between x and y if and only if x is causally upstream of y and the progression of x increases the frequency, rate or extent of y
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: dcterms:creator https://orcid.org/0000-0002-6601-2165
property_value: RO:0004049 RO:0002411
property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of,_positive_effect
is_a: RO:0002411 ! causally upstream of
is_a: RO:0004047 ! causally upstream of or within, positive effect

[Typedef]
id: RO:0002305
name: causally upstream of, negative effect
def: "p is causally upstream of, negative effect q iff p is casually upstream of q, and the execution of p decreases the execution of q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: dcterms:creator https://orcid.org/0000-0002-6601-2165
property_value: RO:0004050 RO:0002411
property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of,_negative_effect
is_a: RO:0002411 ! causally upstream of
is_a: RO:0004046 ! causally upstream of or within, negative effect

[Typedef]
id: RO:0002314
name: characteristic of part of
def: "q characteristic of part of w if and only if there exists some p such that q inheres in p and p part of w." []
property_value: IAO:0000116 "Because part_of is transitive, inheres in is a sub-relation of characteristic of part of" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "inheres in part of" xsd:string
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/20064205
property_value: RO:0001900 RO:0001901
property_value: seeAlso http://purl.obolibrary.org/obo/ro/docs/reflexivity/
holds_over_chain: RO:0000052 BFO:0000050 {RO:0002582="true"}
is_a: RO:0002502 ! depends on
transitive_over: BFO:0000050 ! part of

[Typedef]
id: RO:0002323
name: mereotopologically related to
def: "A mereological relationship or a topological relationship" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving parthood or connectivity relationships" xsd:string
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002324
name: developmentally related to
def: "A relationship that holds between entities participating in some developmental process (GO:0032502)" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving organismal development" xsd:string

[Typedef]
id: RO:0002327
name: enables
def: "c enables p iff c is capable of p and c acts to execute p." []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: IAO:0000112 "a particular instances of akt-2 enables some instance of protein kinase activity" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "catalyzes" xsd:string
property_value: IAO:0000118 "executes" xsd:string
property_value: IAO:0000118 "has" xsd:string
property_value: IAO:0000118 "is catalyzing" xsd:string
property_value: IAO:0000118 "is executing" xsd:string
property_value: IAO:0000232 "This relation differs from the parent relation 'capable of' in that the parent is weaker and only expresses a capability that may not be actually realized, whereas this relation is always realized." xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Enables" xsd:anyURI
is_a: RO:0002215 ! capable of
inverse_of: RO:0002333 ! enabled by
transitive_over: BFO:0000051 ! has part
transitive_over: RO:0002017 ! has component activity

[Typedef]
id: RO:0002328
name: functionally related to
def: "A grouping relationship for any relationship directly involving a function, or that holds because of a function of one of the related entities." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "This is a grouping relation that collects relations used for the purpose of connecting structure and function" xsd:string

[Typedef]
id: RO:0002329
name: part of structure that is capable of
def: "this relation holds between c and p when c is part of some c', and c' is capable of p." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "false" xsd:boolean
holds_over_chain: BFO:0000050 RO:0002215 {RO:0002581="true"}
is_a: RO:0002328 ! functionally related to

[Typedef]
id: RO:0002331
name: involved in
def: "c involved_in p if and only if c enables some process p', and p' is part of p" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "actively involved in" xsd:string
property_value: IAO:0000118 "enables part of" xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Involved_in" xsd:anyURI
holds_over_chain: RO:0002327 BFO:0000050
is_a: RO:0000056 ! participates in
is_a: RO:0002431 ! involved in or involved in regulation of
transitive_over: BFO:0000050 ! part of

[Typedef]
id: RO:0002333
name: enabled by
def: "inverse of enables" []
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: seeAlso "https://wiki.geneontology.org/Enabled_by" xsd:anyURI
is_a: RO:0000057 ! has participant
is_a: RO:0002328 ! functionally related to

[Typedef]
id: RO:0002334
name: regulated by
def: "inverse of regulates" []
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000589 "regulated by (processual)" xsd:string
is_transitive: true
is_a: RO:0002427 ! causally downstream of or within

[Typedef]
id: RO:0002335
name: negatively regulated by
def: "inverse of negatively regulates" []
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002334 ! regulated by

[Typedef]
id: RO:0002336
name: positively regulated by
def: "inverse of positively regulates" []
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002334 ! regulated by

[Typedef]
id: RO:0002350
name: member of
def: "is member of is a mereological relation between a item and a collection." []
property_value: IAO:0000112 "An organism that is a member of a population of organisms" xsd:string
property_value: IAO:0000118 "is member of" xsd:string
property_value: IAO:0000118 "member part of" xsd:string
property_value: IAO:0000119 "SIO" xsd:string
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002351
name: has member
def: "has member is a mereological relation between a collection and an item." []
property_value: IAO:0000119 "SIO" xsd:string
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002352
name: input of
def: "inverse of has input" []
subset: ro-eco
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0000056 ! participates in
is_a: RO:0002328 ! functionally related to

[Typedef]
id: RO:0002353
name: output of
def: "inverse of has output" []
subset: ro-eco
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002354
name: formed as result of
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002379
name: spatially coextensive with
def: "x spatially_coextensive_with y if and inly if x and y have the same location" []
property_value: IAO:0000112 "A lump of clay and a statue" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "This relation is added for formal completeness. It is unlikely to be used in many practical scenarios" xsd:string

[Typedef]
id: RO:0002384
name: has developmental potential involving
def: "x has developmental potential involving y iff x is capable of a developmental process with output y. y may be the successor of x, or may be a different structure in the vicinity (as for example in the case of developmental induction)." []
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002324 ! developmentally related to

[Typedef]
id: RO:0002385
name: has potential to developmentally contribute to
def: "x has potential to developmentrally contribute to y iff x developmentally contributes to y or x is capable of developmentally contributing to y" []
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002384 ! has developmental potential involving

[Typedef]
id: RO:0002387
name: has potential to develop into
def: "x has the potential to develop into y iff x develops into y or if x is capable of developing into y" []
comment: This relation has a stronger meaning than merely indicating that X may develop into Y, in that the capability of developing into Y is always present, even if X does not always actually develop into Y. In particular, this means that if Y is restricted to a given taxon T, X is necessarily likewise restricted.
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: seeAlso https://github.com/oborel/obo-relations/issues/810
is_a: RO:0002384 ! has developmental potential involving

[Typedef]
id: RO:0002388
name: has potential to directly develop into
def: "x has potential to directly develop into y iff x directly develops into y or x is capable of directly developing into y" []
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002387 ! has potential to develop into

[Typedef]
id: RO:0002404
name: causally downstream of
def: "inverse of upstream of" []
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: BFO:0000062 ! preceded by
is_a: RO:0002427 ! causally downstream of or within
inverse_of: RO:0002411 ! causally upstream of

[Typedef]
id: RO:0002405
name: immediately causally downstream of
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002087 ! immediately preceded by
is_a: RO:0002404 ! causally downstream of
inverse_of: RO:0002412 ! immediately causally upstream of

[Typedef]
id: RO:0002407
name: indirectly positively regulates
def: "p indirectly positively regulates q iff p is indirectly causally upstream of q and p positively regulates q." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "indirectly activates" xsd:string
property_value: RO:0002579 RO:0002213
property_value: seeAlso "https://wiki.geneontology.org/Indirectly_positively_regulates" xsd:anyURI
holds_over_chain: RO:0002409 RO:0002409
holds_over_chain: RO:0002629 RO:0002407
holds_over_chain: RO:0002629 RO:0002629
is_transitive: true
is_a: RO:0002213 ! positively regulates
is_a: RO:0012012 ! indirectly regulates
transitive_over: RO:0002629 ! directly positively regulates

[Typedef]
id: RO:0002409
name: indirectly negatively regulates
def: "p indirectly negatively regulates q iff p is indirectly causally upstream of q and p negatively regulates q." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "indirectly inhibits" xsd:string
property_value: RO:0002579 RO:0002212
property_value: seeAlso "https://wiki.geneontology.org/Indirectly_negatively_regulates" xsd:anyURI
holds_over_chain: RO:0002630 RO:0002409
holds_over_chain: RO:0002630 RO:0002630
is_transitive: true
is_a: RO:0002212 ! negatively regulates
is_a: RO:0012012 ! indirectly regulates
transitive_over: RO:0002630 ! directly negatively regulates

[Typedef]
id: RO:0002410
name: causally related to
def: "relation that links two events, processes, states, or objects such that one event, process, state, or object (a cause) contributes to the production of another event, process, state, or object (an effect) where the cause is partly or wholly responsible for the effect, and the effect is partly or wholly dependent on the cause." [https://en.wikipedia.org/wiki/Causality]
property_value: IAO:0000116 "This branch of the ontology deals with causal relations between entities. It is divided into two branches: causal relations between occurrents/processes, and causal relations between material entities. We take an 'activity flow-centric approach', with the former as primary, and define causal relations between material entities in terms of causal relations between occurrents.\n\nTo define causal relations in an activity-flow type network, we make use of 3 primitives:\n\n * Temporal: how do the intervals of the two occurrents relate? \n * Is the causal relation regulatory?\n * Is the influence positive or negative?\n\nThe first of these can be formalized in terms of the Allen Interval Algebra. Informally, the 3 bins we care about are 'direct', 'indirect' or overlapping. Note that all causal relations should be classified under a RO temporal relation (see the branch under 'temporally related to'). Note that all causal relations are temporal, but not all temporal relations are causal. Two occurrents can be related in time without being causally connected. We take causal influence to be primitive, elucidated as being such that has the upstream changed, some qualities of the donwstream would necessarily be modified.\n\nFor the second, we consider a relationship to be regulatory if the system in which the activities occur is capable of altering the relationship to achieve some objective. This could include changing the rate of production of a molecule.\n\nFor the third, we consider the effect of the upstream process on the output(s) of the downstream process. If the level of output is increased, or the rate of production of the output is increased, then the direction is increased. Direction can be positive, negative or neutral or capable of either direction. Two positives in succession yield a positive, two negatives in succession yield a positive, otherwise the default assumption is that the net effect is canceled and the influence is neutral.\n\nEach of these 3 primitives can be composed to yield a cross-product of different relation types." xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string

[Typedef]
id: RO:0002411
name: causally upstream of
def: "p is causally upstream of q iff p is causally related to q, the end of p precedes the end of q, and p is not an occurrent part of q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_transitive: true
is_a: BFO:0000063 ! precedes
is_a: RO:0002418 ! causally upstream of or within

[Typedef]
id: RO:0002412
name: immediately causally upstream of
def: "p is immediately causally upstream of q iff p is causally upstream of q, and the end of p is coincident with the beginning of q." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0002575 RO:0002411
is_a: RO:0002090 ! immediately precedes
is_a: RO:0002411 ! causally upstream of

[Typedef]
id: RO:0002413
name: provides input for
def: "p provides input for q iff p is immediately causally upstream of q, and there exists some c such that p has_output c and q has_input c." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "directly provides input for" xsd:string
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "directly provides input for (process to process)" xsd:string
property_value: seeAlso "https://wiki.geneontology.org/Provides_input_for" xsd:anyURI

[Typedef]
id: RO:0002414
name: transitively provides input for
def: "transitive form of directly_provides_input_for" []
property_value: IAO:0000114 IAO:0000428
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "This is a grouping relation that should probably not be used in annotation. Consider instead the child relation 'provides input for'." xsd:string
property_value: IAO:0000589 "transitively provides input for (process to process)" xsd:string

[Typedef]
id: RO:0002418
name: causally upstream of or within
def: "p is 'causally upstream or within' q iff p is causally related to q, and the end of p precedes, or is coincident with, the end of q." []
synonym: "affects" RELATED []
property_value: IAO:0000116 "We would like to make this disjoint with 'preceded by', but this is prohibited in OWL2" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "influences (processual)" xsd:string
is_transitive: true
is_a: RO:0002501 ! causal relation between processes
inverse_of: RO:0002427 ! causally downstream of or within
transitive_over: BFO:0000050 ! part of

[Typedef]
id: RO:0002427
name: causally downstream of or within
def: "inverse of causally upstream of or within" []
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
is_transitive: true
is_a: RO:0002501 ! causal relation between processes

[Typedef]
id: RO:0002428
name: involved in regulation of
def: "c involved in regulation of p if c is involved in some p' and p' regulates some p" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
holds_over_chain: RO:0002327 RO:0002211
holds_over_chain: RO:0002331 RO:0002211
is_a: RO:0002263 ! acts upstream of
is_a: RO:0002431 ! involved in or involved in regulation of

[Typedef]
id: RO:0002429
name: involved in positive regulation of
def: "c involved in regulation of p if c is involved in some p' and p' positively regulates some p" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0004049 RO:0002428
holds_over_chain: RO:0002327 RO:0002213
holds_over_chain: RO:0002331 RO:0002213
is_a: RO:0002428 ! involved in regulation of

[Typedef]
id: RO:0002430
name: involved in negative regulation of
def: "c involved in regulation of p if c is involved in some p' and p' negatively regulates some p" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0004050 RO:0002428
holds_over_chain: RO:0002327 RO:0002212
holds_over_chain: RO:0002331 RO:0002212
is_a: RO:0002428 ! involved in regulation of

[Typedef]
id: RO:0002431
name: involved in or involved in regulation of
def: "c involved in or regulates p if and only if either (i) c is involved in p or (ii) c is involved in regulation of p" []
property_value: IAO:0000116 "OWL does not allow defining object properties via a Union" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "involved in or reguates" xsd:string
is_a: RO:0002264 ! acts upstream of or within
is_a: RO:0002328 ! functionally related to
is_a: RO:0002500 ! causal agent in process

[Typedef]
id: RO:0002434
name: interacts with
def: "A relationship that holds between two entities in which the processes executed by the two entities are causally connected." []
subset: ro-eco
synonym: "in pairwise interaction with" EXACT []
property_value: IAO:0000116 "Considering relabeling as 'pairwise interacts with'" xsd:anyURI
property_value: IAO:0000116 "This relation and all sub-relations can be applied to either (1) pairs of entities that are interacting at any moment of time (2) populations or species of entity whose members have the disposition to interact (3) classes whose members have the disposition to interact." xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "Note that this relationship type, and sub-relationship types may be redundant with process terms from other ontologies. For example, the symbiotic relationship hierarchy parallels GO. The relations are provided as a convenient shortcut. Consider using the more expressive processual form to capture your data. In the future, these relations will be linked to their cognate processes through rules." xsd:string
property_value: seeAlso "http://purl.obolibrary.org/obo/ro/docs/interaction-relations/" xsd:anyURI
property_value: skos:closeMatch "http://purl.obolibrary.org/obo/MI_0914" xsd:anyURI
domain: BFO:0000040 ! material entity
range: BFO:0000040 ! material entity
is_symmetric: true

[Typedef]
id: RO:0002436
name: molecularly interacts with
def: "An interaction relationship in which the two partners are molecular entities that directly physically interact with each other for example via a stable binding interaction or a brief interaction during which one modifies the other." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "binds" xsd:string
property_value: IAO:0000118 "molecularly binds with" xsd:string
property_value: seeAlso ECO:0000353
property_value: skos:closeMatch "http://purl.obolibrary.org/obo/MI_0915" xsd:anyURI
is_symmetric: true
is_a: RO:0002434 ! interacts with

[Typedef]
id: RO:0002447
name: phosphorylates
property_value: IAO:0000116 "Axiomatization to GO to be added later" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000118 "An interaction relation between x and y in which x catalyzes a reaction in which a phosphate group is added to y." xsd:string
is_a: RO:0002436 ! molecularly interacts with

[Typedef]
id: RO:0002448
name: directly regulates activity of
def: "The entity A, immediately upstream of the entity B, has an activity that regulates an activity performed by B. For example, A and B may be gene products and binding of B by A regulates the kinase activity of B.\n\nA and B can be physically interacting but not necessarily. Immediately upstream means there are no intermediate entity between A and B." []
synonym: "molecularly controls" EXACT []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431
domain: BFO:0000040 ! material entity
range: BFO:0000040 ! material entity
is_a: RO:0002436 ! molecularly interacts with
is_a: RO:0011002 ! regulates activity of

[Typedef]
id: RO:0002449
name: directly negatively regulates activity of
def: "The entity A, immediately upstream of the entity B, has an activity that negatively regulates an activity performed by B. \nFor example, A and B may be gene products and binding of B by A negatively regulates the kinase activity of B." []
synonym: "molecularly decreases activity of" EXACT []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431
property_value: IAO:0000118 "directly inhibits" xsd:string
domain: BFO:0000040 ! material entity
range: BFO:0000040 ! material entity
is_a: RO:0002448 ! directly regulates activity of

[Typedef]
id: RO:0002450
name: directly positively regulates activity of
def: "The entity A, immediately upstream of the entity B, has an activity that positively regulates an activity performed by B. \nFor example, A and B may be gene products and binding of B by A positively regulates the kinase activity of B." []
synonym: "molecularly increases activity of" EXACT []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431
property_value: IAO:0000118 "directly activates" xsd:string
domain: BFO:0000040 ! material entity
range: BFO:0000040 ! material entity
is_a: RO:0002448 ! directly regulates activity of

[Typedef]
id: RO:0002464
name: helper property (not for use in curation)
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000232 "This property or its subproperties is not to be used directly. These properties exist as helper properties that are used to support OWL reasoning." xsd:string

[Typedef]
id: RO:0002473
name: composed primarily of
def: "x composed_primarily_of y if and only if more than half of the mass of x is made from y or units of the same type as y." []
subset: ro-eco
property_value: IAO:0000112 "'otolith organ' SubClassOf 'composed primarily of' some 'calcium carbonate'" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/22293552
property_value: RO:0001900 RO:0001901

[Typedef]
id: RO:0002479
name: has part that occurs in
def: "p has part that occurs in c if and only if there exists some p1, such that p has_part p1, and p1 occurs in c." []
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002481
name: is kinase activity
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002564 ! molecular interaction relation helper property

[Typedef]
id: RO:0002494
name: transformation of
def: "x transformation of y if x is the immediate transformation of y, or is linked to y through a chain of transformation relationships" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002495
name: immediate transformation of
def: "x immediate transformation of y iff x immediately succeeds y temporally at a time boundary t, and all of the matter present in x at t is present in y at t, and all the matter in y at t is present in x at t" []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: RO:0002575 RO:0002494

[Typedef]
id: RO:0002500
name: causal agent in process
def: "A relationship between a material entity and a process where the material entity has some causal role that influences the process" []
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
is_a: RO:0002595 ! causal relation between material entity and a process
inverse_of: RO:0002608 ! process has causal agent

[Typedef]
id: RO:0002501
name: causal relation between processes
def: "p is causally related to q if and only if p or any part of p and q or any part of q are linked by a chain of events where each event pair is one where the execution of p influences the execution of q. p may be upstream, downstream, part of, or a container of q." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string
is_a: RO:0002410 ! causally related to

[Typedef]
id: RO:0002502
name: depends on
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: seeAlso BFO:0000169

[Typedef]
id: RO:0002506
name: causal relation between entities
property_value: IAO:0000116 "The intent is that the process branch of the causal property hierarchy is primary (causal relations hold between occurrents/processes), and that the material branch is defined in terms of the process branch" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000232 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string
is_a: RO:0002410 ! causally related to

[Typedef]
id: RO:0002507
name: determined by
def: "s determined by f if and only if s is a type of system, and f is a material entity that is part of s, such that f exerts a strong causal influence on the functioning of s, and the removal of f would cause the collapse of s." []
subset: ro-eco
property_value: dcterms:creator https://orcid.org/0000-0002-4366-3088
property_value: dcterms:creator https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000112 "A coral reef environment is determined by a particular coral reef" xsd:string
property_value: IAO:0000116 "The label for this relation is probably too general for its restricted use, where the domain is a system. It may be relabeled in future" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://www.ncbi.nlm.nih.gov/pubmed/24330602
property_value: IAO:0000589 "determined by (system to material entity)" xsd:string

[Typedef]
id: RO:0002508
name: determines
def: "inverse of determined by" []
subset: ro-eco
subset: RO:0002259
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000589 "determines (material entity to system)" xsd:string

[Typedef]
id: RO:0002509
name: determined by part of
def: "s 'determined by part of' w if and only if there exists some f such that (1) s 'determined by' f and (2) f part_of w, or f=w." []
subset: ro-eco
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165

[Typedef]
id: RO:0002559
name: causally influenced by
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "causally influenced by (entity-centric)" xsd:string
is_a: RO:0002506 ! causal relation between entities
inverse_of: RO:0002566 ! causally influences

[Typedef]
id: RO:0002563
name: interaction relation helper property
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: seeAlso http://ontologydesignpatterns.org/wiki/Submissions:N-Ary_Relation_Pattern_%28OWL_2%29
property_value: seeAlso "http://purl.obolibrary.org/obo/ro/docs/interaction-relations/" xsd:anyURI
is_a: RO:0002464 ! helper property (not for use in curation)

[Typedef]
id: RO:0002564
name: molecular interaction relation helper property
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
is_a: RO:0002563 ! interaction relation helper property

[Typedef]
id: RO:0002566
name: causally influences
def: "The entity or characteristic A is causally upstream of the entity or characteristic B, A having an effect on B. An entity corresponds to any biological type of entity as long as a mass is measurable. A characteristic corresponds to a particular specificity of an entity (e.g., phenotype, shape, size)." []
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "causally influences (entity-centric)" xsd:string
is_a: RO:0002506 ! causal relation between entities

[Typedef]
id: RO:0002578
name: directly regulates
def: "p directly regulates q iff p is immediately causally upstream of q and p regulates q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "directly regulates (processual)" xsd:string
property_value: RO:0002575 RO:0002211
is_a: RO:0002211 ! regulates
is_a: RO:0002412 ! immediately causally upstream of

[Typedef]
id: RO:0002584
name: has part structure that is capable of
def: "s 'has part structure that is capable of' p if and only if there exists some part x such that s 'has part' x and x 'capable of' p" []
property_value: IAO:0000112 "gland SubClassOf 'has part structure that is capable of' some 'secretion by cell'" xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
holds_over_chain: BFO:0000051 RO:0002215
is_a: RO:0002328 ! functionally related to
is_a: RO:0002595 ! causal relation between material entity and a process

[Typedef]
id: RO:0002595
name: causal relation between material entity and a process
def: "A relationship that holds between a material entity and a process in which causality is involved, with either the material entity or some part of the material entity exerting some influence over the process, or the process influencing some aspect of the material entity." []
property_value: IAO:0000116 "Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect." xsd:string
property_value: IAO:0000117 https://orcid.org/0000-0002-6601-2165
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
domain: BFO:0000040 ! material entity
is_a: RO:0002410 ! causally related to

[Typedef]
id: RO:0002596
name: capable of regulating
def: "Holds between c and p if and only if c is capable of some activity a, and a regulates p." []
property_value: IAO:0000112 "pyrethroid -> growth" xsd:string
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
holds_over_chain: RO:0002215 RO:0002211
is_a: RO:0002500 ! causal agent in process

[Typedef]
id: RO:0002597
name: capable of negatively regulating
def: "Holds between c and p if and only if c is capable of some activity a, and a negatively regulates p." []
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
holds_over_chain: RO:0002215 RO:0002212
is_a: RO:0002596 ! capable of regulating

[Typedef]
id: RO:0002598
name: capable of positively regulating
def: "Holds between c and p if and only if c is capable of some activity a, and a positively regulates p." []
property_value: IAO:0000112 "renin -> arteriolar smooth muscle contraction" xsd:string
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
holds_over_chain: RO:0002215 RO:0002213
is_a: RO:0002596 ! capable of regulating

[Typedef]
id: RO:0002608
name: process has causal agent
def: "Inverse of 'causal agent in process'" []
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
is_a: RO:0002410 ! causally related to

[Typedef]
id: RO:0002629
name: directly positively regulates
def: "p directly positively regulates q iff p is immediately causally upstream of q, and p positively regulates q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "directly positively regulates (process to process)" xsd:string
property_value: RO:0004049 RO:0002578
property_value: seeAlso "https://wiki.geneontology.org/Directly_positively_regulates" xsd:anyURI
is_a: RO:0002213 ! positively regulates
is_a: RO:0002578 ! directly regulates

[Typedef]
id: RO:0002630
name: directly negatively regulates
def: "p directly negatively regulates q iff p is immediately causally upstream of q, and p negatively regulates q." []
subset: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension
subset: http://purl.obolibrary.org/obo/valid_for_go_ontology
subset: http://purl.obolibrary.org/obo/valid_for_gocam
property_value: IAO:0000119 http://purl.obolibrary.org/obo/ro/docs/causal-relations
property_value: IAO:0000589 "directly negatively regulates (process to process)" xsd:string
property_value: RO:0004050 RO:0002578
property_value: seeAlso "https://wiki.geneontology.org/Directly_negatively_regulates" xsd:anyURI
is_a: RO:0002212 ! negatively regulates
is_a: RO:0002578 ! directly regulates

[Typedef]
id: RO:0003000
name: produces
def: "a produces b if some process that occurs_in a has_output b, where a and b are material entities. Examples: hybridoma cell line produces monoclonal antibody reagent; chondroblast produces avascular GAG-rich matrix." []
comment: Note that this definition doesn't quite distinguish the output of a transformation process from a production process, which is related to the identity/granularity issue.
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0001-9114-8737

[Typedef]
id: RO:0003001
name: produced by
def: "a produced_by b iff some process that occurs_in b has_output a." []
subset: ro-eco
property_value: IAO:0000114 IAO:0000125
property_value: IAO:0000117 https://orcid.org/0000-0001-9114-8737

[Typedef]
id: RO:0004031
name: enables subfunction
def: "Holds between an entity and an process P where the entity enables some larger compound process, and that larger process has-part P." []
holds_over_chain: RO:0002327 BFO:0000051
is_a: RO:0002328 ! functionally related to
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-01-25T23:20:13Z

[Typedef]
id: RO:0004032
name: acts upstream of or within, positive effect
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: RO:0004049 RO:0002264
property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within,_positive_effect" xsd:anyURI
holds_over_chain: RO:0002327 RO:0004047
is_a: RO:0002264 ! acts upstream of or within
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-01-26T23:49:30Z

[Typedef]
id: RO:0004033
name: acts upstream of or within, negative effect
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: RO:0004050 RO:0002264
property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of_or_within,_negative_effect" xsd:anyURI
holds_over_chain: RO:0002327 RO:0004046
is_a: RO:0002264 ! acts upstream of or within
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-01-26T23:49:51Z

[Typedef]
id: RO:0004034
name: acts upstream of, positive effect
def: "c 'acts upstream of, positive effect' p if c is enables f, and f is causally upstream of p, and the direction of f is positive" []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: RO:0004049 RO:0002263
property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of,_positive_effect" xsd:anyURI
holds_over_chain: RO:0002327 RO:0002304
is_a: RO:0002263 ! acts upstream of
is_a: RO:0004032 ! acts upstream of or within, positive effect
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-01-26T23:53:14Z

[Typedef]
id: RO:0004035
name: acts upstream of, negative effect
def: "c 'acts upstream of, negative effect' p if c is enables f, and f is causally upstream of p, and the direction of f is negative" []
subset: http://purl.obolibrary.org/obo/valid_for_go_gp2term
property_value: RO:0004050 RO:0002263
property_value: seeAlso "https://wiki.geneontology.org/Acts_upstream_of,_negative_effect" xsd:anyURI
holds_over_chain: RO:0002327 RO:0002305
is_a: RO:0002263 ! acts upstream of
is_a: RO:0004033 ! acts upstream of or within, negative effect
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-01-26T23:53:22Z

[Typedef]
id: RO:0004046
name: causally upstream of or within, negative effect
property_value: RO:0004050 RO:0002418
property_value: seeAlso "https://wiki.geneontology.org/Causally_upstream_of_or_within,_negative_effect" xsd:anyURI
is_a: RO:0002418 ! causally upstream of or within
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-03-13T23:55:05Z

[Typedef]
id: RO:0004047
name: causally upstream of or within, positive effect
property_value: RO:0004049 RO:0002418
property_value: seeAlso https://wiki.geneontology.org/Causally_upstream_of_or_within,_positive_effect
is_a: RO:0002418 ! causally upstream of or within
created_by: https://orcid.org/0000-0002-6601-2165
creation_date: 2018-03-13T23:55:19Z

[Typedef]
id: RO:0011002
name: regulates activity of
def: "The entity A has an activity that regulates an activity of the entity B. For example, A and B are gene products where the catalytic activity of A regulates the kinase activity of B." []
property_value: IAO:0000117 https://orcid.org/0000-0003-4639-4431
domain: BFO:0000040 ! material entity
range: BFO:0000040 ! material entity
is_a: RO:0002566 ! causally influences

[Typedef]
id: RO:0012011
name: indirectly causally upstream of
def: "p is indirectly causally upstream of q iff p is causally upstream of q and there exists some process r such that p is causally upstream of r and r is causally upstream of q." []
is_a: RO:0002411 ! causally upstream of
created_by: https://orcid.org/0000-0003-1813-6857
creation_date: 2022-09-26T06:07:17Z

[Typedef]
id: RO:0012012
name: indirectly regulates
def: "p indirectly regulates q iff p is indirectly causally upstream of q and p regulates q." []
is_a: RO:0002211 ! regulates
is_a: RO:0012011 ! indirectly causally upstream of
created_by: https://orcid.org/0000-0003-1813-6857
creation_date: 2022-09-26T06:08:01Z

[Typedef]
id: RO:0015012
name: reciprocal of
def: "q1 reciprocal_of q2 if and only if : q1 and q2 are relational qualities and a phenotype e q1 e2 mutually implies a phenotype e2 q2 e." [https://orcid.org/0000-0002-6601-2165]
comment: There are frequently two ways to state the same thing: we can say 'spermatocyte lacks asters' or 'asters absent from spermatocyte'. In this case the quality is 'lacking all parts of type' - it is a (relational) quality of the spermatocyte, and it is with respect to instances of 'aster'. One of the popular requirements of PATO is that it continue to support 'absent', so we need to relate statements which use this quality to the 'lacking all parts of type' quality.

[Typedef]
id: RO:0017001
name: device utilizes material
def: "X device utilizes material Y means X and Y are material entities, and X is capable of some process P that has input Y." []
synonym: "utilizes" BROAD []
property_value: dcterms:contributor https://orcid.org/0000-0001-9625-1899
property_value: dcterms:contributor https://orcid.org/0000-0003-2620-0345
property_value: IAO:0000112 "A diagnostic testing device utilizes a specimen." xsd:string
property_value: IAO:0000232 "A diagnostic testing device utilizes a specimen means that the diagnostic testing device is capable of an assay, and this assay a specimen as its input." xsd:string
property_value: IAO:0000232 "See github ticket https://github.com/oborel/obo-relations/issues/497" xsd:string
holds_over_chain: RO:0002215 RO:0002233
creation_date: 2021-11-08T12:00:00Z

[Typedef]
id: RO:0018033
name: is conjugate base of
namespace: chebi_ontology
is_cyclic: true
is_transitive: false

[Typedef]
id: RO:0018034
name: is conjugate acid of
namespace: chebi_ontology
is_cyclic: true
is_transitive: false

[Typedef]
id: RO:0018036
name: is tautomer of
namespace: chebi_ontology
is_cyclic: true

[Typedef]
id: RO:0018037
name: is substituent group from
namespace: chebi_ontology
is_cyclic: false
is_transitive: false

[Typedef]
id: RO:0018038
name: has functional parent
namespace: chebi_ontology
is_cyclic: false
is_transitive: false

[Typedef]
id: RO:0018039
name: is enantiomer of
namespace: chebi_ontology
is_cyclic: true
is_transitive: false

[Typedef]
id: RO:0018040
name: has parent hydride
namespace: chebi_ontology
is_cyclic: false
is_transitive: false

[Typedef]
id: RO:0019000
name: regulates characteristic
def: "A relationship that holds between a process and a characteristic in which process (P) regulates characteristic (C) iff: P results in the existence of C OR affects the intensity or magnitude of C." []
property_value: dcterms:contributor https://orcid.org/0000-0002-8688-6599
range: PATO:0000001 ! quality
holds_over_chain: RO:0002211 RO:0019000
is_a: RO:0002410 ! causally related to

[Typedef]
id: RO:0019001
name: positively regulates characteristic
def: "A relationship that holds between a process and a characteristic in which process (P) positively regulates characteristic (C) iff: P results in an increase in the intensity or magnitude of C." []
property_value: dcterms:contributor https://orcid.org/0000-0002-8688-6599
holds_over_chain: RO:0002213 RO:0019001
is_a: RO:0019000 ! regulates characteristic

[Typedef]
id: RO:0019002
name: negatively regulates characteristic
def: "A relationship that holds between a process and a characteristic in which process (P) negatively regulates characteristic (C) iff: P results in a decrease in the intensity or magnitude of C." []
property_value: dcterms:contributor https://orcid.org/0000-0002-8688-6599
holds_over_chain: RO:0002212 RO:0019001
holds_over_chain: RO:0002213 RO:0019002
is_a: RO:0019000 ! regulates characteristic

[Typedef]
id: RO:0020105
name: is anatomical entity
def: "This property only applies to anatomical entities." []
property_value: dcterms:contributor https://orcid.org/0000-0001-6677-8489
property_value: dcterms:date "2024-10-29T09:55:07Z" xsd:dateTime