http://purl.obolibrary.org/obo/ExO_0000002 ECTO describes exposures to experimental treatments of plants and model organisms (e.g. exposures to modification of diet, lighting levels, temperature); exposures of humans or any other organisms to stressors through a variety of routes, for purposes of public health, environmental monitoring etc, stimuli, natural and experimental, any kind of environmental condition or change in condition that can be experienced by an organism or population of organisms on earth. The scope is very general and can include for example plant treatment regimens, as well as human clinical exposures (although these may better be handled by a more specialized ontology). Environment Exposure Ontology 2023-02-14 definition definition textual definition A property representing the English language definitions of what NCI means by the concept. They may also include information about the definition's source and attribution in a form that can easily be interpreted by software. English language definitions of what NCI means by the concept. These are limited to 1024 characters. They may also include information about the definition's source and attribution in a form that can easily be interpreted by software. The official OBI definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions. The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions. 2012-04-05: Barry Smith The official OBI definition, explaining the meaning of a class or property: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' is terrible. Can you fix to something like: A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property. Alan Ruttenberg Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can't be evaluated by those criteria. On the specifics of the proposed definition: We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with. PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> DEFINITION definition definition textual definition A property representing the English language definitions of what NCI means by the concept. They may also include information about the definition's source and attribution in a form that can easily be interpreted by software. NCI DEFINITION PT NCI editor note IAO:0000700 uberon has_ontology_root_term true has_ontology_root_term has ontology root term preferred_root term replaced by Add as annotation triples in the granting ontology Use on obsolete terms, relating the term to another term that can be used as a substitute Person:Alan Ruttenberg Person:Alan Ruttenberg term replaced by term replaced by If R <- P o Q is a defining property chain axiom, then it also holds that R -> P o Q. Note that this cannot be expressed directly in OWL is a defining property chain axiom If R <- P o Q is a defining property chain axiom, then (1) R -> P o Q holds and (2) Q is either reflexive or locally reflexive. A corollary of this is that P SubPropertyOf R. is a defining property chain axiom where second argument is reflexive medically relevant exposure uberon dc-description true dc-description description uberon dc-title true dc-title title uberon dcterms-license true dcterms-license license subset property subset_property A property representing a reference to an identical or very similar object in another database. Conceptual Entity xRef database_cross_reference xRef A property representing a reference to an identical or very similar object in another database. NCI http://www.geneontology.org/page/ontology-structure A property representing a fully qualified synonym, contains the string, term type, source, and an optional source code if appropriate. Each subfield is deliniated to facilitate interpretation by software. FULL_SYN Synonym with Source Data has exact synonym has_exact_synonym A property representing a fully qualified synonym, contains the string, term type, source, and an optional source code if appropriate. Each subfield is deliniated to facilitate interpretation by software. NCI FULL_SYN PT NCI Synonym with Source Data SY NCI label label label label is part of my brain is part of my body (continuant parthood, two material entities) my stomach cavity is part of my stomach (continuant parthood, immaterial entity is part of material entity) this day is part of this year (occurrent parthood) For continuants: C part_of C' if and only if: given any c that instantiates C at a time t, there is some c' such that c' instantiates C' at time t, and c *part_of* c' at t. For processes: P part_of P' if and only if: given any p that instantiates P at a time t, there is some p' such that p' instantiates P' at time t, and p *part_of* p' at t. (Here *part_of* is the instance-level part-relation.) a core relation that holds between a part and its whole 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. 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/ 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 https://code.google.com/p/obo-relations/wiki/ROAndTime 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.) A 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'. part_of BFO:0000050 experimental_condition_ontology external quality source spatial uberon part_of part_of part of part of part_of http://www.obofoundry.org/ro/#OBO_REL:part_of For continuants: C part_of C' if and only if: given any c that instantiates C at a time t, there is some c' such that c' instantiates C' at time t, and c *part_of* c' at t. For processes: P part_of P' if and only if: given any p that instantiates P at a time t, there is some p' such that p' instantiates P' at time t, and p *part_of* p' at t. (Here *part_of* is the instance-level part-relation.) PMID:15892874 has part my body has part my brain (continuant parthood, two material entities) my stomach has part my stomach cavity (continuant parthood, material entity has part immaterial entity) this year has part this day (occurrent parthood) Q1 has_part Q2 if and only if: every instance of Q1 is a quality_of an entity that has_quality some Q2. a core relation that holds between a whole and its part 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. 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/ 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 https://code.google.com/p/obo-relations/wiki/ROAndTime 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.) A 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'. has_part BFO:0000051 chebi_ontology external quality source spatial uberon has_part false has_part We use the has_part relation to relate complex qualities to more primitive ones. A complex quality is a collection of qualities. The complex quality cannot exist without the sub-qualities. For example, the quality 'swollen' necessarily comes with the qualities of 'protruding' and 'increased size'. has part has part has_part Q1 has_part Q2 if and only if: every instance of Q1 is a quality_of an entity that has_quality some Q2. PATOC:CJM realized in this disease is realized in this disease course this fragility is realized in this shattering this investigator role is realized in this investigation is realized by realized_in [copied from inverse property 'realizes'] to say that b realizes c at t is to assert that there is some material entity d & b is a process which has participant d at t & c is a disposition or role of which d is bearer_of at t& the type instantiated by b is correlated with the type instantiated by c. (axiom label in BFO2 Reference: [059-003]) Paraphrase of elucidation: a relation between a realizable entity and a process, where there is some material entity that is bearer of the realizable entity and participates in the process, and the realizable entity comes to be realized in the course of the process realized in realizes this disease course realizes this disease this investigation realizes this investigator role this shattering realizes this fragility to say that b realizes c at t is to assert that there is some material entity d & b is a process which has participant d at t & c is a disposition or role of which d is bearer_of at t& the type instantiated by b is correlated with the type instantiated by c. (axiom label in BFO2 Reference: [059-003]) Paraphrase of elucidation: a relation between a process and a realizable entity, where there is some material entity that is bearer of the realizable entity and participates in the process, and the realizable entity comes to be realized in the course of the process realizes preceded by X preceded_by Y iff: end(Y) before_or_simultaneous_with start(X) 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. 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. is preceded by preceded_by http://www.obofoundry.org/ro/#OBO_REL:preceded_by BFO:0000062 is preceded by takes place after external uberon preceded_by preceded_by preceded by preceded by preceded_by is preceded by SIO:000249 takes place after Allen:precedes precedes 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. BFO:0000063 external uberon precedes precedes precedes precedes 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 occurs_in unfolds in unfolds_in Paraphrase of definition: a relation between a process and an independent continuant, in which the process takes place entirely within the independent continuant occurs in site of [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 Paraphrase of definition: a relation between an independent continuant and a process, in which the process takes place entirely within the independent continuant contains process X in left side of Y <=> if Y is subdivided into two left and right portions, X is part of the left portion. BSPO:0000120 spatial uberon in_left_side_of in_left_side_of in left side of https://github.com/obophenotype/uberon/wiki/Modeling-paired-structures-Design-Pattern X in left side of Y <=> if Y is subdivided into two left and right portions, X is part of the left portion. BSPO:PATO_mtg_2009 X in right side of Y <=> if Y is subdivided into two left and right portions, X is part of the right portion. BSPO:0000121 spatial uberon in_right_side_of in_right_side_of in right side of https://github.com/obophenotype/uberon/wiki/Modeling-paired-structures-Design-Pattern X in right side of Y <=> if Y is subdivided into two left and right portions, X is part of the right portion. BSPO:PATO_mtg_2009 X in lateral side of Y <=> if X is in left side of Y or X is in right side of Y. X is often, but not always a paired structure BSPO:0000126 spatial uberon in_lateral_side_of in_lateral_side_of in lateral side of https://github.com/obophenotype/uberon/wiki/Modeling-paired-structures-Design-Pattern X in lateral side of Y <=> if X is in left side of Y or X is in right side of Y. X is often, but not always a paired structure UBERON:cjm A duck swimming in a pond is partially surrounded by air and partially surrounded by water. 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 Definition modified from 'surrounded by'. partially_surrounded_by 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. derives from part of To be ceded to RO results in proliferation of A relation between a process and a disposition such that the existence of the disposition is caused by the execution of the process. Consider ceding to RO 2018-11-03T20:58:13Z generates has food substance analog A defining ingredient defines what a food is principally categorized as, rather than an ingredient listed by percentage of weight or volume. A food may have more than one defining ingredient. Damion Dooley FoodOn For example, 'bean soup' has a defining ingredient of some 'bean (whole)'. Similarly, spicy chicken wings require a defining ingredient of (usually minute) amounts of chilli. A soup may 'has ingredient' some bean, but that doesn't make it a 'bean soup', i.e. there should be no inference to that category. However, some classes may have that simple ingredient "necessary and sufficient" equivalency. has defining ingredient A relation attaching between a food material and another food material that has been added to it at some point in its history. Damion Dooley FoodOn has ingredient has country of origin hasCountryOfOrigin has_specified_input has_specified_input The inverse property of is_specified_input_of has_specified_input has_specified_output has_specified_output The inverse property of is_specified_output_of has_specified_output inheres in this fragility inheres in this vase this fragility is a characteristic of this vase this red color inheres in this apple this red color is a characteristic of this apple 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. a relation between a specifically dependent continuant (the dependent) and an independent continuant (the bearer), in which the dependent specifically depends on the bearer for its existence A dependent inheres in its bearer at all times for which the dependent exists. inheres_in RO:0000052 characteristic_of 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. characteristic of inheres in bearer of this apple is bearer of this red color this vase is bearer of this fragility Inverse of characteristic_of a relation between an independent continuant (the bearer) and a specifically dependent continuant (the dependent), in which the dependent specifically depends on the bearer for its existence 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. bearer_of is bearer of RO:0000053 external uberon bearer_of bearer_of has_characteristic bearer of bearer of has characteristic participates in this blood clot participates in this blood coagulation this input material (or this output material) participates in this process this investigator participates in this investigation a relation between a continuant and a process, in which the continuant is somehow involved in the process participates_in RO:0000056 external uberon participates_in participates_in participates in participates in participates_in has participant this blood coagulation has participant this blood clot this investigation has participant this investigator this process has participant this input material (or this output material) a relation between a process and a continuant, in which the continuant is somehow involved in the process 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. has_participant http://www.obofoundry.org/ro/#OBO_REL:has_participant RO:0000057 external has_participant has_participant has participant has participant has_participant this catalysis function is a function of this enzyme a relation between a function and an independent continuant (the bearer), in which the function specifically depends on the bearer for its existence 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. function_of is function of RO:0000079 function_of 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. function of this red color is a quality of this apple a relation between a quality and an independent continuant (the bearer), in which the quality specifically depends on the bearer for its existence A quality inheres in its bearer at all times for which the quality exists. is quality of quality_of RO:0000080 quality_of 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. quality of this investigator role is a role of this person a relation between a role and an independent continuant (the bearer), in which the role specifically depends on the bearer for its existence 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. is role of role_of RO:0000081 role_of 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. role of this enzyme has function this catalysis function (more colloquially: this enzyme has this catalysis function) a relation between an independent continuant (the bearer) and a function, in which the function specifically depends on the bearer for its existence 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. has_function RO:0000085 has_function has function this apple has quality this red color a relation between an independent continuant (the bearer) and a quality, in which the quality specifically depends on the bearer for its existence 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. has_quality RO:0000086 uberon has_quality has_quality has quality has quality this person has role this investigator role (more colloquially: this person has this role of investigator) a relation between an independent continuant (the bearer) and a role, in which the role specifically depends on the bearer for its existence 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. has_role RO:0000087 chebi_ontology has_role false false has_role has role has role a relation between an independent continuant (the bearer) and a disposition, in which the disposition specifically depends on the bearer for its existence RO:0000091 has_disposition has disposition inverse of has disposition RO:0000092 disposition_of 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. disposition of this cell derives from this parent cell (cell division) this nucleus derives from this parent nucleus (nuclear division) 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 This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops from'. derives_from 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. derives from this parent cell derives into this cell (cell division) this parent nucleus derives into this nucleus (nuclear division) 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 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'. derives_into derives into contained in Containment is location not involving parthood, and arises only where some immaterial continuant is involved. Containment obtains in each case between material and immaterial continuants, for instance: lung contained_in thoracic cavity; bladder contained_in pelvic cavity. Hence containment is not a transitive relation. If c part_of c1 at t then we have also, by our definition and by the axioms of mereology applied to spatial regions, c located_in c1 at t. Thus, many examples of instance-level location relations for continuants are in fact cases of instance-level parthood. For material continuants location and parthood coincide. Containment is location not involving parthood, and arises only where some immaterial continuant is involved. To understand this relation, we first define overlap for continuants as follows: c1 overlap c2 at t =def for some c, c part_of c1 at t and c part_of c2 at t. The containment relation on the instance level can then be defined (see definition): Intended meaning: domain: material entity range: spatial region or site (immaterial continuant) contained_in contained in contains contains located in my brain is located in my head this rat is located in this cage a relation between two independent continuants, the target and the location, in which the target is entirely within the location 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 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/ located_in http://www.obofoundry.org/ro/#OBO_REL:located_in located in located_in This is redundant with the more specific 'independent and not spatial region' constraint. We leave in the redundant axiom for use with reasoners that do not use negation. This is redundant with the more specific 'independent and not spatial region' constraint. We leave in the redundant axiom for use with reasoners that do not use negation. X outer_layer_of Y iff: . X :continuant that bearer_of some PATO:laminar . X part_of Y . exists Z :surface . X has_boundary Z . Z boundary_of Y has_boundary: http://purl.obolibrary.org/obo/RO_0002002 boundary_of: http://purl.obolibrary.org/obo/RO_0002000 David Osumi-Sutherland 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. bounding layer of 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. dos 2017-05-24T09:30:46Z RO:0002013 external has_regulatory_component_activity has_regulatory_component_activity has regulatory component activity 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. dos 2017-05-24T09:31:01Z RO:0002014 external has_negative_regulatory_component_activity has_negative_regulatory_component_activity 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'. has negative regulatory component activity 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. dos 2017-05-24T09:31:17Z RO:0002015 has_positive_regulatory_component_activity 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'. has positive regulatory component activity dos 2017-05-24T09:44:33Z RO:0002017 has_component_activity A 'has component activity' B if A is A and B are molecular functions (GO_0003674) and A has_component B. has component activity 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. dos 2017-05-24T09:49:21Z RO:0002018 has_component_process has component process dos 2017-09-17T13:52:24Z RO:0002022 directly_regulated_by 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. directly regulated by 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. GOC:dos 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. dos 2017-09-17T13:52:38Z RO:0002023 directly_negatively_regulated_by directly negatively regulated by 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. GOC:dos 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. dos 2017-09-17T13:52:47Z RO:0002024 directly_positively_regulated_by directly positively regulated by 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. GOC:dos 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. dos 2017-09-22T14:14:36Z RO:0002025 has_effector_activity This relation is designed for constructing compound molecular functions, typically in combination with one or more regulatory component activity relations. has effector activity 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. GOC:dos David Osumi-Sutherland 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. during which ends David Osumi-Sutherland RO:0002086 ends_after X ends_after Y iff: end(Y) before_or_simultaneous_with end(X) ends after X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y) David Osumi-Sutherland starts_at_end_of A non-transitive temporal relation in which one process immediately precedes another process, such that there is no interval of time between the two processes[SIO:000251]. RO:0002087 directly preceded by is directly preceded by is immediately preceded by starts_at_end_of external uberon immediately_preceded_by immediately_preceded_by X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y) immediately preceded by immediately preceded by immediately_preceded_by A non-transitive temporal relation in which one process immediately precedes another process, such that there is no interval of time between the two processes[SIO:000251]. SIO:000251 is immediately preceded by SIO:000251 David Osumi-Sutherland Previously had ID http://purl.obolibrary.org/obo/RO_0002123 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. during which starts David Osumi-Sutherland ends_at_start_of meets RO:0002090 external immediately_precedes immediately_precedes X immediately_precedes_Y iff: end(X) simultaneous_with start(Y) immediately precedes immediately precedes David Osumi-Sutherland io X starts_during Y iff: (start(Y) before_or_simultaneous_with start(X)) AND (start(X) before_or_simultaneous_with end(Y)) starts during David Osumi-Sutherland o overlaps X ends_during Y iff: ((start(Y) before_or_simultaneous_with end(X)) AND end(X) before_or_simultaneous_with end(Y). ends during x overlaps y if and only if there exists some z such that x has part z and z part of y x overlaps y iff they have some part in common. http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y) RO:0002131 external spatial uberon overlaps overlaps "(forall (x y) (iff (overlaps x y) (exists (z) (and (part of z x) (part of z y)))))" CLIF [] overlaps overlaps true x overlaps y iff they have some part in common. BSPO:cjm X continuous_with Y if and only if X and Y share a fiat boundary. David Osumi-Sutherland connected to The label for this relation was previously connected to. I relabeled this to "continuous with". The standard notion of connectedness does not imply shared boundaries - e.g. Glasgow connected_to Edinburgh via M8; my patella connected_to my femur (via patellar-femoral joint) continuous with FMA:85972 lactation SubClassOf 'only in taxon' some 'Mammalia' x only in taxon y if and only if x is in taxon y, and there is no other organism z such that y!=z a and x is in taxon z. The original intent was to treat this as a macro that expands to 'in taxon' only ?Y - however, this is not necessary if we instead have supplemental axioms that state that each pair of sibling tax have a disjointness axiom using the 'in taxon' property - e.g. 'in taxon' some Eukaryota DisjointWith 'in taxon' some Eubacteria Chris Mungall RO:0002160 uberon only_in_taxon only_in_taxon only in taxon x is in taxon y if an only if y is an organism, and the relationship between x and y is one of: part of (reflexive), developmentally preceded by, derives from, secreted by, expressed. Chris Mungall Jennifer Deegan RO:0002162 uberon in_taxon in_taxon Connects a biological entity to its taxon of origin. in taxon A is spatially_disjoint_from B if and only if they have no parts in common 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. Chris Mungall 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 BFO_0000051 exactly 0 (BFO_0000050 some ?Y) spatially disjoint from https://github.com/obophenotype/uberon/wiki/Part-disjointness-Design-Pattern a 'toe distal phalanx bone' that is connected to a 'toe medial phalanx bone' (an interphalangeal joint *connects* these two bones). a is connected to b if and only if a and b are discrete structure, and there exists some connecting structure c, such that c connects a and b connected to https://github.com/obophenotype/uberon/wiki/Connectivity-Design-Pattern https://github.com/obophenotype/uberon/wiki/Modeling-articulations-Design-Pattern The M8 connects Glasgow and Edinburgh a 'toe distal phalanx bone' that is connected to a 'toe medial phalanx bone' (an interphalangeal joint *connects* these two bones). c connects a if and only if there exist some b such that a and b are similar parts of the same system, and c connects b, specifically, c connects a with b. When one structure connects two others it unites some aspect of the function or role they play within the system. connects connects https://github.com/obophenotype/uberon/wiki/Connectivity-Design-Pattern https://github.com/obophenotype/uberon/wiki/Modeling-articulations-Design-Pattern 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. The definition of 'has component' is still under discussion. The challenge is in providing a definition that does not imply transitivity. 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. RO:0002180 external uberon has_component has_component has component has component 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 Chris Mungall David Osumi-Sutherland Melissa Haendel Terry Meehan This is the transitive form of the develops from relation develops from develops from develops_from inverse of develops from Chris Mungall David Osumi-Sutherland Terry Meehan develops into 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. Chris Mungall David Osumi-Sutherland has developmental precursor FBbt TODO - add child relations from DOS directly develops from inverse of directly develops from developmental precursor of directly develops into 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. process(P1) regulates process(P2) iff: P1 results in the initiation or termination of P2 OR affects the frequency of its initiation or termination OR affects the magnitude or rate of output of P2. We use 'regulates' here to specifically imply control. However, many colloquial usages of the term correctly correspond to the weaker relation of 'causally upstream of or within' (aka influences). Consider relabeling to make things more explicit Chris Mungall David Hill Tanya Berardini GO Regulation precludes parthood; the regulatory process may not be within the regulated process. regulates (processual) false RO:0002211 external regulates regulates regulates regulates regulates (processual) Process(P1) negatively regulates process(P2) iff: P1 terminates P2, or P1 descreases the the frequency of initiation of P2 or the magnitude or rate of output of P2. p negatively regulates q iff p regulates q, and p decreases the rate or magnitude of execution of q. Chris Mungall negatively regulates (process to process) RO:0002212 external negatively_regulates negatively_regulates negatively regulates negatively regulates Process(P1) postively regulates process(P2) iff: P1 initiates P2, or P1 increases the the frequency of initiation of P2 or the magnitude or rate of output of P2. p positively regulates q iff p regulates q, and p increases the rate or magnitude of execution of q. Chris Mungall positively regulates (process to process) RO:0002213 external positively_regulates positively_regulates positively regulates positively regulates mechanosensory neuron capable of detection of mechanical stimulus involved in sensory perception (GO:0050974) osteoclast SubClassOf 'capable of' some 'bone resorption' 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. Chris Mungall has function realized in 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)". RO_0000053 some (RO_0000054 only ?Y) RO:0002215 external uberon capable_of capable_of capable of capable of 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. Chris Mungall has function in RO_0000053 some (RO_0000054 only (BFO_0000050 some ?Y)) RO:0002216 external uberon capable_of_part_of capable_of_part_of capable of part of capable of part of true 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 Chris Mungall surrounded by surrounded by 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. The epidermis layer of a vertebrate is adjacent to the dermis. The plasma membrane of a cell is adjacent to the cytoplasm, and also to the cell lumen which the cytoplasm occupies. 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. x adjacent to y if and only if x and y share a boundary. This relation acts as a join point with BSPO Chris Mungall adjacent to 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. inverse of surrounded by Chris Mungall surrounds Chris Mungall 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. https://docs.google.com/document/d/1kBv1ep_9g3sTR-SD3jqzFqhuwo9TPNF-l-9fUDbO6rM/edit?pli=1 RO:0002222 temporally_related_to A relation that holds between two occurrents. This is a grouping relation that collects together all the Allen relations. temporally related to inverse of starts with Chris Mungall Allen RO:0002223 uberon starts starts starts starts Every insulin receptor signaling pathway starts with the binding of a ligand to the insulin receptor x starts with y if and only if x has part y and the time point at which x starts is equivalent to the time point at which y starts. 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. Chris Mungall started by RO:0002224 external uberon starts_with starts_with starts with starts with 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 Chris Mungall develops from part of x develops_in y if x is located in y whilst x is developing Chris Mungall EHDAA2 Jonathan Bard, EHDAA2 develops in inverse of ends with Chris Mungall RO:0002229 uberon ends ends ends ends 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. Chris Mungall finished by RO:0002230 external uberon ends_with ends_with ends with ends with 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 Chris Mungall ends with process that occurs in has end location 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. Chris Mungall consumes RO:0002233 external has_input has_input has input has input 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. Chris Mungall produces RO:0002234 external has_output has_output has output has output A broad relationship between an exposure event or process and a process by which the exposure stressor comes into contact with the exposure receptor ExO:0000055 has exposure route A broad relationship between an exposure event or process and the course takes from the source to the target. http://purl.obolibrary.org/obo/ExO_0000004 has exposure transport path Any relationship between an exposure event or process and any other entity. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving exposure events or processes. related via exposure to Mammalian thymus has developmental contribution from some pharyngeal pouch 3; Mammalian thymus has developmental contribution from some pharyngeal pouch 4 [Kardong] x has developmental contribution from y iff x has some part z such that z develops from y Chris Mungall has developmental contribution from inverse of has developmental contribution from Chris Mungall developmentally contributes to 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 false Chris Mungall In general you should not use this relation to make assertions - use one of the more specific relations below this one This relation groups together various other developmental relations. It is fairly generic, encompassing induction, developmental contribution and direct and transitive develops from developmentally preceded by 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. 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. RO:0002263 acts_upstream_of acts upstream of A gene product that has some activity, where that activity may be a part of a pathway or upstream of the pathway. 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. RO:0002264 affects acts_upstream_of_or_within acts upstream of or within Inverse of developmentally preceded by Chris Mungall developmentally succeeded by 'hypopharyngeal eminence' SubClassOf 'part of precursor of' some tongue Chris Mungall part of developmental precursor of 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). p results in the developmental progression of s iff p is a developmental process and s is an anatomical structure 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). 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. Chris Mungall RO:0002295 external results_in_developmental_progression_of results_in_developmental_progression_of results in developmental progression of results in developmental progression of 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. every "endocardial cushion formation" (GO:0003272) results_in_formation_of some "endocardial cushion" (UBERON:0002062) Chris Mungall GOC:mtg_berkeley_2013 RO:0002297 external results_in_formation_of results_in_formation_of results in formation of results in formation of Hydrozoa (NCBITaxon_6074) SubClassOf 'has habitat' some 'Hydrozoa habitat' where 'Hydrozoa habitat' SubClassOf overlaps some ('marine environment' (ENVO_00000569) and 'freshwater environment' (ENVO_01000306) and 'wetland' (ENVO_00000043)) and 'has part' some (freshwater (ENVO_00002011) or 'sea water' (ENVO_00002149)) -- http://eol.org/pages/1795/overview x 'has habitat' y if and only if: x is an organism, y is a habitat, and y can sustain and allow the growth of a population of xs. Pier Buttigieg adapted for living in A population of xs will possess adaptations (either evolved naturally or via artifical selection) which permit it to exist and grow in y. has habitat has habitat 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. cjm RO:0002304 external causally_upstream_of,_positive_effect causally_upstream_of,_positive_effect 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 causally upstream of, positive effect 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. cjm RO:0002305 external causally_upstream_of,_negative_effect causally_upstream_of,_negative_effect holds between x and y if and only if x is causally upstream of y and the progression of x decreases the frequency, rate or extent of y causally upstream of, negative effect A relationship between an exposure event or process and any agent, stimulus, activity, or event that causally effects an organism and interacts with an exposure receptor during an exposure event. Austin Meier Chris Mungall Marie Angelique Laporte cjm 2017-06-05T17:35:04Z has exposure stimulus 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. q inheres in part of w if and only if there exists some p such that q inheres in p and p part of w. Because part_of is transitive, inheres in is a sub-relation of characteristic of part of Because part_of is transitive, inheres in is a sub-relation of inheres in part of Chris Mungall inheres in part of RO:0002314 characteristic_of_part_of characteristic of part of inheres in part of true A relationship that holds via some environmental process Chris Mungall Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving the process of evolution. RO:0002320 evolutionarily_related_to evolutionarily related to A relationship that is mediated in some way by the environment or environmental feature (ENVO:00002297) Awaiting class for domain/range constraint, see: https://github.com/OBOFoundry/Experimental-OBO-Core/issues/6 Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving ecological interactions ecologically related to A mereological relationship or a topological relationship Chris Mungall Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving parthood or connectivity relationships RO:0002323 mereotopologically_related_to mereotopologically related to A relationship that holds between entities participating in some developmental process (GO:0032502) Chris Mungall Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving organismal development RO:0002324 developmentally_related_to developmentally related to a particular instances of akt-2 enables some instance of protein kinase activity c enables p iff c is capable of p and c acts to execute p. Chris Mungall catalyzes executes has is catalyzing is executing 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. This relation is currently used experimentally by the Gene Ontology Consortium. It may not be stable and may be obsoleted at some future time. RO:0002327 enables enables A grouping relationship for any relationship directly involving a function, or that holds because of a function of one of the related entities. Chris Mungall This is a grouping relation that collects relations used for the purpose of connecting structure and function RO:0002328 uberon functionally_related_to functionally_related_to functionally related to functionally related to this relation holds between c and p when c is part of some c', and c' is capable of p. Chris Mungall false RO:0002329 part_of_structure_that_is_capable_of part of structure that is capable of true c involved_in p if and only if c enables some process p', and p' is part of p Chris Mungall actively involved in enables part of RO:0002331 involved_in involved in inverse of enables Chris Mungall RO:0002333 enabled_by enabled by inverse of regulates Chris Mungall regulated by (processual) RO:0002334 external regulated_by regulated_by regulated by regulated by inverse of negatively regulates Chris Mungall RO:0002335 external negatively_regulated_by negatively_regulated_by negatively regulated by negatively regulated by inverse of positively regulates Chris Mungall RO:0002336 external positively_regulated_by positively_regulated_by positively regulated by positively regulated by An organism that is a member of a population of organisms is member of is a mereological relation between a item and a collection. is member of member part of SIO member of has member is a mereological relation between a collection and an item. SIO has member inverse of has input Chris Mungall RO:0002352 uberon input_of input_of input of input of inverse of has output Chris Mungall RO:0002353 external uberon output_of output_of output of output of Chris Mungall RO:0002354 formed_as_result_of formed as result of A lump of clay and a statue x spatially_coextensive_with y if and inly if x and y have the same location Chris Mungall This relation is added for formal completeness. It is unlikely to be used in many practical scenarios spatially coextensive with 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). Chris Mungall has developmental potential involving x has potential to developmentrally contribute to y iff x developmentally contributes to y or x is capable of developmentally contributing to y Chris Mungall has potential to developmentally contribute to x has the potential to develop into y iff x develops into y or if x is capable of developing into y Chris Mungall has potential to develop into x has potential to directly develop into y iff x directly develops into y or x is capable of directly developing into y Chris Mungall has potential to directly develop into inverse of upstream of Chris Mungall RO:0002404 external causally_downstream_of causally_downstream_of causally downstream of causally downstream of Chris Mungall RO:0002405 external immediately_causally_downstream_of immediately_causally_downstream_of immediately causally downstream of immediately causally downstream of p indirectly positively regulates q iff p is indirectly causally upstream of q and p positively regulates q. Chris Mungall indirectly activates RO:0002407 indirectly_positively_regulates indirectly positively regulates p indirectly negatively regulates q iff p is indirectly causally upstream of q and p negatively regulates q. Chris Mungall indirectly inhibits RO:0002409 indirectly_negatively_regulates indirectly negatively regulates This relation groups causal relations between material entities and causal relations between processes 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. 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. To define causal relations in an activity-flow type network, we make use of 3 primitives: * Temporal: how do the intervals of the two occurrents relate? * Is the causal relation regulatory? * Is the influence positive or negative The 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. For 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. For 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. Each of these 3 primitives can be composed to yield a cross-product of different relation types. 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. To define causal relations in an activity-flow type network, we make use of 3 primitives: * Temporal: how do the intervals of the two occurrents relate? * Is the causal relation regulatory? * Is the influence positive or negative? The 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. For 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. For 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. Each of these 3 primitives can be composed to yield a cross-product of different relation types. Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. RO:0002410 causally_related_to causally related to 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 p is causally upstream of q if and only if p precedes q and p and q are linked in a causal chain 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. Chris Mungall RO:0002411 external causally_upstream_of causally_upstream_of causally upstream of causally upstream of p is immediately causally upstream of q iff both (a) p immediately precedes q and (b) p is causally upstream of q. In addition, the output of p must be an input of q. 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. Chris Mungall RO:0002412 external immediately_causally_upstream_of immediately_causally_upstream_of immediately causally upstream of immediately causally upstream of p 'causally upstream or within' q iff (1) the end of p is before the end of q and (2) the execution of p exerts some causal influence over the outputs of q; i.e. if p was abolished or the outputs of p were to be modified, this would necessarily affect q. 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. We would like to make this disjoint with 'preceded by', but this is prohibited in OWL2 Chris Mungall influences (processual) RO:0002418 external affects causally_upstream_of_or_within causally_upstream_of_or_within causally upstream of or within inverse of causally upstream of or within Chris Mungall RO:0002427 external causally_downstream_of_or_within causally_downstream_of_or_within causally downstream of or within c involved in regulation of p if c is involved in some p' and p' regulates some p Chris Mungall RO:0002428 involved_in_regulation_of involved in regulation of c involved in regulation of p if c is involved in some p' and p' positively regulates some p Chris Mungall RO:0002429 involved_in_positive_regulation_of involved in positive regulation of c involved in regulation of p if c is involved in some p' and p' negatively regulates some p Chris Mungall RO:0002430 involved_in_negative_regulation_of involved in negative regulation of 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 OWL does not allow defining object properties via a Union Chris Mungall involved in or reguates RO:0002431 involved_in_or_involved_in_regulation_of involved in or involved in regulation of A protein that enables activity in a cytosol. c executes activity in d if and only if c enables p and p occurs_in d. Assuming no action at a distance by gene products, if a gene product enables (is capable of) a process that occurs in some structure, it must have at least some part in that structure. Chris Mungall executes activity in enables activity in is active in true c executes activity in d if and only if c enables p and p occurs_in d. Assuming no action at a distance by gene products, if a gene product enables (is capable of) a process that occurs in some structure, it must have at least some part in that structure. GOC:cjm GOC:dos A relationship that holds between two entities in which the processes executed by the two entities are causally connected. Considering relabeling as 'pairwise interacts with' 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. Chris Mungall 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. RO:0002434 in pairwise interaction with source interacts_with interacts_with interacts with http://purl.obolibrary.org/obo/MI_0914 http://purl.obolibrary.org/obo/ro/docs/interaction-relations/ http://purl.obolibrary.org/obo/MI_0914 https://github.com/oborel/obo-relations/wiki/InteractionRelations 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. Chris Mungall binds molecularly binds with RO:0002436 molecularly_interacts_with molecularly interacts with http://purl.obolibrary.org/obo/MI_0915 http://purl.obolibrary.org/obo/MI_0915 Axiomatization to GO to be added later Chris Mungall An interaction relation between x and y in which x catalyzes a reaction in which a phosphate group is added to y. RO:0002447 phosphorylates phosphorylates 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. A and B can be physically interacting but not necessarily. Immediately upstream means there are no intermediate entity between A and B. Chris Mungall Vasundra Touré RO:0002448 molecularly controls directly_regulates_activity_of directly regulates activity of The entity A, immediately upstream of the entity B, has an activity that negatively regulates an activity performed by B. For example, A and B may be gene products and binding of B by A negatively regulates the kinase activity of B. Chris Mungall Vasundra Touré directly inhibits RO:0002449 molecularly decreases activity of directly_negatively_regulates_activity_of directly negatively regulates activity of The entity A, immediately upstream of the entity B, has an activity that positively regulates an activity performed by B. For example, A and B may be gene products and binding of B by A positively regulates the kinase activity of B. Chris Mungall Vasundra Touré directly activates RO:0002450 molecularly increases activity of directly_positively_regulates_activity_of directly positively regulates activity of Chris Mungall This property or its subproperties is not to be used directly. These properties exist as helper properties that are used to support OWL reasoning. RO:0002464 helper_property_(not_for_use_in_curation) helper property (not for use in curation) 'otolith organ' SubClassOf 'composed primarily of' some 'calcium carbonate' 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. Chris Mungall composed primarily of 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. Chris Mungall has part that occurs in true Chris Mungall RO:0002481 is_kinase_activity is kinase activity x transformation of y if x is the immediate transformation of y, or is linked to y through a chain of transformation relationships Chris Mungall transformation of 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 Chris Mungall immediate transformation of A relationship between a material entity and a process where the material entity has some causal role that influences the process RO:0002500 causal_agent_in_process causal agent in process 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 of direct activation or direct inhibition. p may be upstream, downstream, part of or a container of q. 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. Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. RO:0002501 causal_relation_between_processes causal relation between processes Chris Mungall RO:0002502 depends_on depends on 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 Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. RO:0002506 causal_relation_between_entities causal relation between entities A coral reef environment is determined by a particular coral reef 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. 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 Chris Mungall determined by (system to material entity) Chris Mungall Pier Buttigieg determined by inverse of determined by Chris Mungall determines (material entity to system) determines 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. Chris Mungall determined by part of true Chris Mungall causally influenced by (entity-centric) RO:0002559 causally_influenced_by causally influenced by Chris Mungall RO:0002563 interaction_relation_helper_property interaction relation helper property http://purl.obolibrary.org/obo/ro/docs/interaction-relations/ https://github.com/oborel/obo-relations/wiki/InteractionRelations Chris Mungall RO:0002564 molecular_interaction_relation_helper_property molecular interaction relation helper property 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). Chris Mungall Vasundra Touré causally influences (entity-centric) RO:0002566 causally_influences causally influences Process(P1) directly regulates process(P2) 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. p directly regulates q iff p is immediately causally upstream of q and p regulates q. Chris Mungall directly regulates (processual) RO:0002578 directly_regulates directly regulates gland SubClassOf 'has part structure that is capable of' some 'secretion by cell' 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 Chris Mungall RO:0002584 has_part_structure_that_is_capable_of has part structure that is capable of p results in breakdown of c if and only if the execution of p leads to c no longer being present at the end of p RO:0002586 results_in_breakdown_of results in breakdown of RO:0002588 external results_in_assembly_of results_in_assembly_of results in assembly of RO:0002590 external results_in_disassembly_of results_in_disassembly_of results in disassembly of p results in organization of c iff p results in the assembly, arrangement of constituent parts, or disassembly of c RO:0002592 external results_in_organization_of results_in_organization_of results in organization of 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. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. Chris Mungall RO:0002595 causal_relation_between_material_entity_and_a_process causal relation between material entity and a process pyrethroid -> growth Holds between c and p if and only if c is capable of some activity a, and a regulates p. RO:0002596 capable_of_regulating capable of regulating Holds between c and p if and only if c is capable of some activity a, and a negatively regulates p. RO:0002597 capable_of_negatively_regulating capable of negatively regulating renin -> arteriolar smooth muscle contraction Holds between c and p if and only if c is capable of some activity a, and a positively regulates p. RO:0002598 capable_of_positively_regulating capable of positively regulating Inverse of 'causal agent in process' RO:0002608 external process_has_causal_agent process_has_causal_agent process has causal agent Process(P1) directly postively regulates process(P2) 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 P1 directly positively regulates P2. p directly positively regulates q iff p is immediately causally upstream of q, and p positively regulates q. directly positively regulates (process to process) RO:0002629 directly_positively_regulates directly positively regulates Process(P1) directly negatively regulates process(P2) 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 P1 directly negatively regulates P2. p directly negatively regulates q iff p is immediately causally upstream of q, and p negatively regulates q. directly negatively regulates (process to process) RO:0002630 directly_negatively_regulates directly negatively regulates 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. Melissa Haendel 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. produces a produced_by b iff some process that occurs_in b has_output a. Melissa Haendel produced by p 'has primary input ot output' c iff either (a) p 'has primary input' c or (b) p 'has primary output' c. cjm 2018-12-13T11:26:17Z RO:0004007 external has_primary_input_or_output has_primary_input_or_output has primary input or output p has primary output c if (a) p has output c and (b) the goal of process is to modify, produce, or transform c. cjm 2018-12-13T11:26:32Z RO:0004008 external has_primary_output has_primary_output has primary output p has primary output c if (a) p has output c and (b) the goal of process is to modify, produce, or transform c. GOC:cjm GOC:dph GOC:kva GOC:pt PMID:27812932 A relationship between a realizable entity R (e.g. function or disposition) and a material entity M where R is realized in response to a process that has an input stimulus of M. cjm 2017-12-26T19:45:49Z realized in response to stimulus Holds between an entity and an process P where the entity enables some larger compound process, and that larger process has-part P. cjm 2018-01-25T23:20:13Z RO:0004031 enables_subfunction enables subfunction cjm 2018-01-26T23:49:30Z RO:0004032 acts_upstream_of_or_within,_positive_effect acts upstream of or within, positive effect cjm 2018-01-26T23:49:51Z RO:0004033 acts_upstream_of_or_within,_negative_effect acts upstream of or within, negative effect 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 cjm 2018-01-26T23:53:14Z RO:0004034 acts_upstream_of,_positive_effect acts upstream of, positive effect 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 cjm 2018-01-26T23:53:22Z RO:0004035 acts_upstream_of,_negative_effect acts upstream of, negative effect cjm 2018-03-13T23:55:05Z RO:0004046 causally_upstream_of_or_within,_negative_effect causally upstream of or within, negative effect cjm 2018-03-13T23:55:19Z RO:0004047 causally_upstream_of_or_within,_positive_effect causally upstream of or within, positive effect "has substance added" is a relation existing between a (physical) entity and a substance in which the entity has had the substance added to it at some point in time. Damion Dooley has substance added A drought sensitivity trait that inheres in a whole plant is realized in a systemic response process in response to exposure to drought conditions. An inflammatory disease that is realized in response to an inflammatory process occurring in the gut (which is itself the realization of a process realized in response to harmful stimuli in the mucosal lining of th gut) Environmental polymorphism in butterflies: These butterflies have a 'responsivity to day length trait' that is realized in response to the duration of the day, and is realized in developmental processes that lead to increased or decreased pigmentation in the adult morph. r 'realized in response to' s iff, r is a realizable (e.g. a plant trait such as responsivity to drought), s is an environmental stimulus (a process), and s directly causes the realization of r. Austin Meier Chris Mungall David Osumi-Sutherland Marie Angelique Laporte triggered by process realized in response to https://docs.google.com/document/d/1KWhZxVBhIPkV6_daHta0h6UyHbjY2eIrnON1WIRGgdY/edit triggered by process RO:cjm 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. Vasundra Touré RO:0011002 regulates_activity_of regulates activity of 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. pg 2022-09-26T06:07:17Z RO:0012011 indirectly_causally_upstream_of indirectly causally upstream of p indirectly regulates q iff p is indirectly causally upstream of q and p regulates q. pg 2022-09-26T06:08:01Z RO:0012012 indirectly_regulates indirectly regulates q1 different_in_magnitude_relative_to q2 if and only if magnitude(q1) NOT =~ magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. different in magnitude relative to q1 different_in_magnitude_relative_to q2 if and only if magnitude(q1) NOT =~ magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. https://orcid.org/0000-0002-6601-2165 q1 increased_in_magnitude_relative_to q2 if and only if magnitude(q1) > magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. This relation is used to determine the 'directionality' of relative qualities such as 'increased strength', relative to the parent type, 'strength'. increased in magnitude relative to q1 increased_in_magnitude_relative_to q2 if and only if magnitude(q1) > magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. https://orcid.org/0000-0002-6601-2165 q1 decreased_in_magnitude_relative_to q2 if and only if magnitude(q1) < magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. This relation is used to determine the 'directionality' of relative qualities such as 'decreased strength', relative to the parent type, 'strength'. decreased in magnitude relative to q1 decreased_in_magnitude_relative_to q2 if and only if magnitude(q1) < magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. https://orcid.org/0000-0002-6601-2165 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. 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. reciprocal of 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 X has exposure medium Y if X is an exposure event (process), Y is a material entity, and the stimulus for X is transmitted or carried in Y. ExO:0000083 2021-12-14T20:41:45Z has exposure medium A diagnostic testing device utilizes a specimen. X device utilizes material Y means X and Y are material entities, and X is capable of some process P that has input Y. https://orcid.org/0000-0001-9625-1899 https://orcid.org/0000-0003-2620-0345 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. See github ticket https://github.com/oborel/obo-relations/issues/497 2021-11-08T12:00:00Z utilizes RO:0017001 device_utilizes_material device utilizes material 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. RO:0019000 gene_ontology regulates_characteristic regulates_characteristic regulates characteristic 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. RO:0019001 gene_ontology positively_regulates_characteristic positively_regulates_characteristic positively regulates characteristic 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. RO:0019002 gene_ontology negatively_regulates_characteristic negatively_regulates_characteristic negatively regulates characteristic p has anatomical participant c iff p has participant c, and c is an anatomical entity cjm 2018-09-26T01:08:58Z RO:0040036 external results_in_changes_to_anatomical_or_cellular_structure results_in_changes_to_anatomical_or_cellular_structure results in changes to anatomical or cellular structure chebi_ontology has_functional_parent false false has functional parent chebi_ontology has_parent_hydride false false has parent hydride chebi_ontology is_conjugate_acid_of true false is conjugate acid of chebi_ontology is_conjugate_base_of true false is conjugate base of chebi_ontology is_enantiomer_of true false is enantiomer of chebi_ontology is_substituent_group_from false false is substituent group from source interacts_with_an_exposure_receptor_via interacts_with_an_exposure_receptor_via source interacts_with_an_exposure_stressor_via interacts_with_an_exposure stressor_via has_participant q1 decreased_in_magnitude_relative_to q2 if and only if magnitude(q1) < magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. quality decreased_in_magnitude_relative_to This relation is used to determine the 'directionality' of relative qualities such as 'decreased strength', relative to the parent type, 'strength'. decreased_in_magnitude_relative_to q1 decreased_in_magnitude_relative_to q2 if and only if magnitude(q1) < magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. PATOC:CJM q1 different_in_magnitude_relative_to q2 if and only if magnitude(q1) NOT =~ magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. quality different_in_magnitude_relative_to different_in_magnitude_relative_to q1 different_in_magnitude_relative_to q2 if and only if magnitude(q1) NOT =~ magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. PATOC:CJM q1 increased_in_magnitude_relative_to q2 if and only if magnitude(q1) > magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. quality increased_in_magnitude_relative_to This relation is used to determine the 'directionality' of relative qualities such as 'increased strength', relative to the parent type, 'strength'. increased_in_magnitude_relative_to q1 increased_in_magnitude_relative_to q2 if and only if magnitude(q1) > magnitude(q2). Here, magnitude(q) is a function that maps a quality to a unit-invariant scale. PATOC:CJM 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. quality reciprocal_of 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. reciprocal_of 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. PATOC:CJM entity Entity Julius Caesar Verdi’s Requiem the Second World War your body mass index BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81 Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001]) entity entity Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf per discussion with Barry Smith An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001]) continuant Continuant continuant An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts. An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts. BFO 2 Reference: Continuant entities are entities which can be sliced to yield parts only along the spatial dimension, yielding for example the parts of your table which we call its legs, its top, its nails. ‘My desk stretches from the window to the door. It has spatial parts, and can be sliced (in space) in two. With respect to time, however, a thing is a continuant.’ [60, p. 240 Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants A continuant is an entity that persists, endures, or continues to exist through time while maintaining its identity. (axiom label in BFO2 Reference: [008-002]) if b is a continuant and if, for some t, c has_continuant_part b at t, then c is a continuant. (axiom label in BFO2 Reference: [126-001]) if b is a continuant and if, for some t, cis continuant_part of b at t, then c is a continuant. (axiom label in BFO2 Reference: [009-002]) if b is a material entity, then there is some temporal interval (referred to below as a one-dimensional temporal region) during which b exists. (axiom label in BFO2 Reference: [011-002]) (forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002] (forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001] (forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002] (forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002] continuant continuant Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants A continuant is an entity that persists, endures, or continues to exist through time while maintaining its identity. (axiom label in BFO2 Reference: [008-002]) if b is a continuant and if, for some t, c has_continuant_part b at t, then c is a continuant. (axiom label in BFO2 Reference: [126-001]) if b is a continuant and if, for some t, cis continuant_part of b at t, then c is a continuant. (axiom label in BFO2 Reference: [009-002]) if b is a material entity, then there is some temporal interval (referred to below as a one-dimensional temporal region) during which b exists. (axiom label in BFO2 Reference: [011-002]) (forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002] (forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001] (forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002] (forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002] occurrent Occurrent An entity that has temporal parts and that happens, unfolds or develops through time. An entity that has temporal parts and that happens, unfolds or develops through time. BFO 2 Reference: every occurrent that is not a temporal or spatiotemporal region is s-dependent on some independent continuant that is not a spatial region BFO 2 Reference: s-dependence obtains between every process and its participants in the sense that, as a matter of necessity, this process could not have existed unless these or those participants existed also. A process may have a succession of participants at different phases of its unfolding. Thus there may be different players on the field at different times during the course of a football game; but the process which is the entire game s-depends_on all of these players nonetheless. Some temporal parts of this process will s-depend_on on only some of the players. Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process. Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame. An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002]) Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001]) b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001]) (forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001] (forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001] occurrent occurrent Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process. per discussion with Barry Smith Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame. An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002]) Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001]) b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001]) (forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001] (forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001] ic IndependentContinuant a chair a heart a leg a molecule a spatial region an atom an orchestra. an organism the bottom right portion of a human torso the interior of your mouth A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything. A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything. b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002]) b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002]) For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001]) For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002]) (forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001] (forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002] (iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002] independent continuant independent continuant b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002]) For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001]) For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002]) (forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001] (forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002] (iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002] spatial region t-region TemporalRegion Temporal region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the mereological sum of a temporal instant and a temporal interval that doesn't overlap the instant. In this case the resultant temporal region is neither 0-dimensional nor 1-dimensional A temporal region is an occurrent entity that is part of time as defined relative to some reference frame. (axiom label in BFO2 Reference: [100-001]) All parts of temporal regions are temporal regions. (axiom label in BFO2 Reference: [101-001]) Every temporal region t is such that t occupies_temporal_region t. (axiom label in BFO2 Reference: [119-002]) (forall (r) (if (TemporalRegion r) (occupiesTemporalRegion r r))) // axiom label in BFO2 CLIF: [119-002] (forall (x y) (if (and (TemporalRegion x) (occurrentPartOf y x)) (TemporalRegion y))) // axiom label in BFO2 CLIF: [101-001] (forall (x) (if (TemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [100-001] temporal region Temporal region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the mereological sum of a temporal instant and a temporal interval that doesn't overlap the instant. In this case the resultant temporal region is neither 0-dimensional nor 1-dimensional per discussion with Barry Smith A temporal region is an occurrent entity that is part of time as defined relative to some reference frame. (axiom label in BFO2 Reference: [100-001]) All parts of temporal regions are temporal regions. (axiom label in BFO2 Reference: [101-001]) Every temporal region t is such that t occupies_temporal_region t. (axiom label in BFO2 Reference: [119-002]) (forall (r) (if (TemporalRegion r) (occupiesTemporalRegion r r))) // axiom label in BFO2 CLIF: [119-002] (forall (x y) (if (and (TemporalRegion x) (occurrentPartOf y x)) (TemporalRegion y))) // axiom label in BFO2 CLIF: [101-001] (forall (x) (if (TemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [100-001] process Process a process of cell-division, \ a beating of the heart a process of meiosis a process of sleeping the course of a disease the flight of a bird the life of an organism your process of aging. An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003]) p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003]) BFO 2 Reference: The realm of occurrents is less pervasively marked by the presence of natural units than is the case in the realm of independent continuants. Thus there is here no counterpart of ‘object’. In BFO 1.0 ‘process’ served as such a counterpart. In BFO 2.0 ‘process’ is, rather, the occurrent counterpart of ‘material entity’. Those natural – as contrasted with engineered, which here means: deliberately executed – units which do exist in the realm of occurrents are typically either parasitic on the existence of natural units on the continuant side, or they are fiat in nature. Thus we can count lives; we can count football games; we can count chemical reactions performed in experiments or in chemical manufacturing. We cannot count the processes taking place, for instance, in an episode of insect mating behavior.Even where natural units are identifiable, for example cycles in a cyclical process such as the beating of a heart or an organism’s sleep/wake cycle, the processes in question form a sequence with no discontinuities (temporal gaps) of the sort that we find for instance where billiard balls or zebrafish or planets are separated by clear spatial gaps. Lives of organisms are process units, but they too unfold in a continuous series from other, prior processes such as fertilization, and they unfold in turn in continuous series of post-life processes such as post-mortem decay. Clear examples of boundaries of processes are almost always of the fiat sort (midnight, a time of death as declared in an operating theater or on a death certificate, the initiation of a state of war) (iff (Process a) (and (Occurrent a) (exists (b) (properTemporalPartOf b a)) (exists (c t) (and (MaterialEntity c) (specificallyDependsOnAt a c t))))) // axiom label in BFO2 CLIF: [083-003] source BFO:0000015 process process p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003]) (iff (Process a) (and (Occurrent a) (exists (b) (properTemporalPartOf b a)) (exists (c t) (and (MaterialEntity c) (specificallyDependsOnAt a c t))))) // axiom label in BFO2 CLIF: [083-003] disposition Disposition an atom of element X has the disposition to decay to an atom of element Y certain people have a predisposition to colon cancer children are innately disposed to categorize objects in certain ways. the cell wall is disposed to filter chemicals in endocytosis and exocytosis BFO 2 Reference: Dispositions exist along a strength continuum. Weaker forms of disposition are realized in only a fraction of triggering cases. These forms occur in a significant number of cases of a similar type. b is a disposition means: b is a realizable entity & b’s bearer is some material entity & b is such that if it ceases to exist, then its bearer is physically changed, & b’s realization occurs when and because this bearer is in some special physical circumstances, & this realization occurs in virtue of the bearer’s physical make-up. (axiom label in BFO2 Reference: [062-002]) If b is a realizable entity then for all t at which b exists, b s-depends_on some material entity at t. (axiom label in BFO2 Reference: [063-002]) (forall (x t) (if (and (RealizableEntity x) (existsAt x t)) (exists (y) (and (MaterialEntity y) (specificallyDepends x y t))))) // axiom label in BFO2 CLIF: [063-002] (forall (x) (if (Disposition x) (and (RealizableEntity x) (exists (y) (and (MaterialEntity y) (bearerOfAt x y t)))))) // axiom label in BFO2 CLIF: [062-002] disposition b is a disposition means: b is a realizable entity & b’s bearer is some material entity & b is such that if it ceases to exist, then its bearer is physically changed, & b’s realization occurs when and because this bearer is in some special physical circumstances, & this realization occurs in virtue of the bearer’s physical make-up. (axiom label in BFO2 Reference: [062-002]) If b is a realizable entity then for all t at which b exists, b s-depends_on some material entity at t. (axiom label in BFO2 Reference: [063-002]) (forall (x t) (if (and (RealizableEntity x) (existsAt x t)) (exists (y) (and (MaterialEntity y) (specificallyDepends x y t))))) // axiom label in BFO2 CLIF: [063-002] (forall (x) (if (Disposition x) (and (RealizableEntity x) (exists (y) (and (MaterialEntity y) (bearerOfAt x y t)))))) // axiom label in BFO2 CLIF: [062-002] realizable RealizableEntity the disposition of this piece of metal to conduct electricity. the disposition of your blood to coagulate the function of your reproductive organs the role of being a doctor the role of this boundary to delineate where Utah and Colorado meet A specifically dependent continuant that inheres in continuant entities and are not exhibited in full at every time in which it inheres in an entity or group of entities. The exhibition or actualization of a realizable entity is a particular manifestation, functioning or process that occurs under certain circumstances. To say that b is a realizable entity is to say that b is a specifically dependent continuant that inheres in some independent continuant which is not a spatial region and is of a type instances of which are realized in processes of a correlated type. (axiom label in BFO2 Reference: [058-002]) All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002]) (forall (x t) (if (RealizableEntity x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (bearerOfAt y x t))))) // axiom label in BFO2 CLIF: [060-002] (forall (x) (if (RealizableEntity x) (and (SpecificallyDependentContinuant x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (inheresIn x y)))))) // axiom label in BFO2 CLIF: [058-002] realizable entity To say that b is a realizable entity is to say that b is a specifically dependent continuant that inheres in some independent continuant which is not a spatial region and is of a type instances of which are realized in processes of a correlated type. (axiom label in BFO2 Reference: [058-002]) All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002]) (forall (x t) (if (RealizableEntity x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (bearerOfAt y x t))))) // axiom label in BFO2 CLIF: [060-002] (forall (x) (if (RealizableEntity x) (and (SpecificallyDependentContinuant x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (inheresIn x y)))))) // axiom label in BFO2 CLIF: [058-002] quality Quality the ambient temperature of this portion of air the color of a tomato the length of the circumference of your waist the mass of this piece of gold. the shape of your nose the shape of your nostril a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001]) If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001]) (forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001] (forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001] quality a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001]) If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001]) (forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001] (forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001] sdc SpecificallyDependentContinuant Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key of one-sided specifically dependent continuants: the mass of this tomato of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates. the disposition of this fish to decay the function of this heart: to pump blood the mutual dependence of proton donors and acceptors in chemical reactions [79 the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction the pink color of a medium rare piece of grilled filet mignon at its center the role of being a doctor the shape of this hole. the smell of this portion of mozzarella A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same. b is a relational specifically dependent continuant = Def. b is a specifically dependent continuant and there are n &gt; 1 independent continuants c1, … cn which are not spatial regions are such that for all 1 i &lt; j n, ci and cj share no common parts, are such that for each 1 i n, b s-depends_on ci at every time t during the course of b’s existence (axiom label in BFO2 Reference: [131-004]) b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003]) Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc. (iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] specifically dependent continuant b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003]) Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc. per discussion with Barry Smith (iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] role Role John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married. the priest role the role of a boundary to demarcate two neighboring administrative territories the role of a building in serving as a military target the role of a stone in marking a property boundary the role of subject in a clinical trial the student role 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. BFO 2 Reference: One major family of examples of non-rigid universals involves roles, and ontologies developed for corresponding administrative purposes may consist entirely of representatives of entities of this sort. Thus ‘professor’, defined as follows,b instance_of professor at t =Def. there is some c, c instance_of professor role & c inheres_in b at t.denotes a non-rigid universal and so also do ‘nurse’, ‘student’, ‘colonel’, ‘taxpayer’, and so forth. (These terms are all, in the jargon of philosophy, phase sortals.) By using role terms in definitions, we can create a BFO conformant treatment of such entities drawing on the fact that, while an instance of professor may be simultaneously an instance of trade union member, no instance of the type professor role is also (at any time) an instance of the type trade union member role (any more than any instance of the type color is at any time an instance of the type length).If an ontology of employment positions should be defined in terms of roles following the above pattern, this enables the ontology to do justice to the fact that individuals instantiate the corresponding universals – professor, sergeant, nurse – only during certain phases in their lives. b is a role means: b is a realizable entity & b exists because there is some single bearer that is in some special physical, social, or institutional set of circumstances in which this bearer does not have to be& b is not such that, if it ceases to exist, then the physical make-up of the bearer is thereby changed. (axiom label in BFO2 Reference: [061-001]) (forall (x) (if (Role x) (RealizableEntity x))) // axiom label in BFO2 CLIF: [061-001] role b is a role means: b is a realizable entity & b exists because there is some single bearer that is in some special physical, social, or institutional set of circumstances in which this bearer does not have to be& b is not such that, if it ceases to exist, then the physical make-up of the bearer is thereby changed. (axiom label in BFO2 Reference: [061-001]) (forall (x) (if (Role x) (RealizableEntity x))) // axiom label in BFO2 CLIF: [061-001] fiat-object-part FiatObjectPart or with divisions drawn by cognitive subjects for practical reasons, such as the division of a cake (before slicing) into (what will become) slices (and thus member parts of an object aggregate). However, this does not mean that fiat object parts are dependent for their existence on divisions or delineations effected by cognitive subjects. If, for example, it is correct to conceive geological layers of the Earth as fiat object parts of the Earth, then even though these layers were first delineated in recent times, still existed long before such delineation and what holds of these layers (for example that the oldest layers are also the lowest layers) did not begin to hold because of our acts of delineation.Treatment of material entity in BFOExamples viewed by some as problematic cases for the trichotomy of fiat object part, object, and object aggregate include: a mussel on (and attached to) a rock, a slime mold, a pizza, a cloud, a galaxy, a railway train with engine and multiple carriages, a clonal stand of quaking aspen, a bacterial community (biofilm), a broken femur. Note that, as Aristotle already clearly recognized, such problematic cases – which lie at or near the penumbra of instances defined by the categories in question – need not invalidate these categories. The existence of grey objects does not prove that there are not objects which are black and objects which are white; the existence of mules does not prove that there are not objects which are donkeys and objects which are horses. It does, however, show that the examples in question need to be addressed carefully in order to show how they can be fitted into the proposed scheme, for example by recognizing additional subdivisions [29 the FMA:regional parts of an intact human body. the Western hemisphere of the Earth the division of the brain into regions the division of the planet into hemispheres the dorsal and ventral surfaces of the body the upper and lower lobes of the left lung BFO 2 Reference: Most examples of fiat object parts are associated with theoretically drawn divisions b is a fiat object part = Def. b is a material entity which is such that for all times t, if b exists at t then there is some object c such that b proper continuant_part of c at t and c is demarcated from the remainder of c by a two-dimensional continuant fiat boundary. (axiom label in BFO2 Reference: [027-004]) (forall (x) (if (FiatObjectPart x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y) (and (Object y) (properContinuantPartOfAt x y t)))))))) // axiom label in BFO2 CLIF: [027-004] fiat object fiat object part b is a fiat object part = Def. b is a material entity which is such that for all times t, if b exists at t then there is some object c such that b proper continuant_part of c at t and c is demarcated from the remainder of c by a two-dimensional continuant fiat boundary. (axiom label in BFO2 Reference: [027-004]) (forall (x) (if (FiatObjectPart x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y) (and (Object y) (properContinuantPartOfAt x y t)))))))) // axiom label in BFO2 CLIF: [027-004] object aggregate site object gdc GenericallyDependentContinuant The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity. the pdf file on your laptop, the pdf file that is a copy thereof on my laptop the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule. A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time. b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001]) (iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] generically dependent continuant b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001]) (iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] function Function the function of a hammer to drive in nails the function of a heart pacemaker to regulate the beating of a heart through electricity the function of amylase in saliva to break down starch into sugar BFO 2 Reference: In the past, we have distinguished two varieties of function, artifactual function and biological function. These are not asserted subtypes of BFO:function however, since the same function – for example: to pump, to transport – can exist both in artifacts and in biological entities. The asserted subtypes of function that would be needed in order to yield a separate monoheirarchy are not artifactual function, biological function, etc., but rather transporting function, pumping function, etc. A function is a disposition that exists in virtue of the bearer’s physical make-up and this physical make-up is something the bearer possesses because it came into being, either through evolution (in the case of natural biological entities) or through intentional design (in the case of artifacts), in order to realize processes of a certain sort. (axiom label in BFO2 Reference: [064-001]) (forall (x) (if (Function x) (Disposition x))) // axiom label in BFO2 CLIF: [064-001] function A function is a disposition that exists in virtue of the bearer’s physical make-up and this physical make-up is something the bearer possesses because it came into being, either through evolution (in the case of natural biological entities) or through intentional design (in the case of artifacts), in order to realize processes of a certain sort. (axiom label in BFO2 Reference: [064-001]) (forall (x) (if (Function x) (Disposition x))) // axiom label in BFO2 CLIF: [064-001] 1d-t-region OneDimensionalTemporalRegion the temporal region during which a process occurs. BFO 2 Reference: A temporal interval is a special kind of one-dimensional temporal region, namely one that is self-connected (is without gaps or breaks). A one-dimensional temporal region is a temporal region that is extended. (axiom label in BFO2 Reference: [103-001]) (forall (x) (if (OneDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [103-001] one-dimensional temporal region A one-dimensional temporal region is a temporal region that is extended. (axiom label in BFO2 Reference: [103-001]) (forall (x) (if (OneDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [103-001] material MaterialEntity material entity material entity a flame a forest fire a human being a hurricane a photon a puff of smoke a sea wave a tornado an aggregate of human beings. an energy wave an epidemic the undetached arm of a human being An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time. BFO 2 Reference: Material entities (continuants) can preserve their identity even while gaining and losing material parts. Continuants are contrasted with occurrents, which unfold themselves in successive temporal parts or phases [60 BFO 2 Reference: Object, Fiat Object Part and Object Aggregate are not intended to be exhaustive of Material Entity. Users are invited to propose new subcategories of Material Entity. BFO 2 Reference: ‘Matter’ is intended to encompass both mass and energy (we will address the ontological treatment of portions of energy in a later version of BFO). A portion of matter is anything that includes elementary particles among its proper or improper parts: quarks and leptons, including electrons, as the smallest particles thus far discovered; baryons (including protons and neutrons) at a higher level of granularity; atoms and molecules at still higher levels, forming the cells, organs, organisms and other material entities studied by biologists, the portions of rock studied by geologists, the fossils studied by paleontologists, and so on.Material entities are three-dimensional entities (entities extended in three spatial dimensions), as contrasted with the processes in which they participate, which are four-dimensional entities (entities extended also along the dimension of time).According to the FMA, material entities may have immaterial entities as parts – including the entities identified below as sites; for example the interior (or ‘lumen’) of your small intestine is a part of your body. BFO 2.0 embodies a decision to follow the FMA here. A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002]) Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002]) every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002]) (forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002] bfo BFO:0000040 material entity material entity A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002]) Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002]) every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002]) (forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002] b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001]) continuant fiat boundary b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001]) immaterial entity Biological entity that is either an individual member of a biological species or constitutes the structural organization of an individual member of a biological species. spatial CARO:0000000 anatomical entity anatomical entity Biological entity that is either an individual member of a biological species or constitutes the structural organization of an individual member of a biological species. CARO:MAH Material anatomical entity that is a single connected structure with inherent 3D shape generated by coordinated expression of the organism's own genome. spatial CARO:0000003 anatomical structure connected anatomical structure Material anatomical entity that is a single connected structure with inherent 3D shape generated by coordinated expression of the organism's own genome. CC:DOS An anatomical entity that has mass. spatial CARO:0000006 material anatomical entity material anatomical entity An anatomical entity that has mass. CC:DOS organism or virus or viroid biological entity A material entity that is ingested and contributes to survival, growth and development dietary chemical component Carbohydrates that are absorbed in the small intestine and provide carbohydrate for metabolism in monogastric animals. digestible carbohydrate available carbohydrate Available carbohydrate in monosaccharide and disaccharide form free sugar A carbohydrate that resists enzymatic digestion in the digestive systems of humans and other monogastric species. dietary fibre Dietary fibre which dissolves in water and is primarily fermented in the colon of monogastric animals by gut bacteria soluble dietary fibre Dietary fibre which does not dissolve in water and is inert to digestive enzymes in the upper gastrointestinal tract of monogastric animals. insoluble dietary fibre A mineral nutrient that represents a major proportion of the minerals required in the diet macromineral macro element Mineral nutrient that is present in a very low concentration within the diet micromineral trace element A plant metabolite that is not essential for growth or division of plant cells. secondary metabolite plant secondary metabolite An organic molecule that has a vitamin(role) This term can be assigned to CHEBI or any other ontology that claims it vitamin (molecular entity) Calcium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary calcium Chlorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary chlorine Magnesium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary magnesium Phosphorus ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary phosphorus Potassium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary potassium Sodium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary sodium Sulfur ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary sulfur Copper ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary copper Fluorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary fluorine Iron ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts dietary iron A complex carbohydrate with various rheological properties that result in viscoelastic behavior gum Glucose which is derived from sucrose. glucose derived from sucrose Fructose which is derived from sucrose. fructose derived from sucrose Glucose which is derived from maltose. glucose derived from maltose Raffinose which is derived from raffinose family oligosaccharide. raffinose derived from raffinose family oligosaccharide Glucose which is derived from raffinose derived from raffinose family oligosaccharide. glucose derived from raffinose derived from raffinose family oligosaccharide Fructose which is derived from raffinose derived from raffinose family oligosaccharide. fructose derived from raffinose derived from raffinose family oligosaccharide Inulin which is derived from fructan. inulin derived from fructan Fructose which is derived from inulin derived from fructan. fructose derived from inulin derived from fructan Amino acid which is derived from protein. amino acid derived from protein The concentration of dietary chemical component when measured in some material entity. material entity dietary chemical component concentration concentration of dietary chemical component in material entity The concentration of water when measured in some material entity. INFOODs:WATER USDA_NDB:1051 material entity water concentration concentration of water in material entity The concentration of carbohydrate when measured in some material entity. USDA_NDB:1005 USDA_NDB:1050 USDA_NDB:1072 material entity carbohydrate concentration concentration of carbohydrate in material entity The concentration of polysaccharide when measured in some material entity. INFOODs:POLYSAC material entity polysaccharide concentration concentration of polysaccharide in material entity The concentration of inulin when measured in some material entity. INFOODs:INULN USDA_NDB:1403 material entity inulin concentration concentration of inulin in material entity The concentration of monosaccharide when measured in some material entity. INFOODs:MNSAC material entity monosaccharide concentration concentration of monosaccharide in material entity The concentration of glucose when measured in some material entity. INFOODs:GLUFB INFOODs:GLUS USDA_NDB:1011 material entity glucose concentration concentration of glucose in material entity The concentration of fructose when measured in some material entity. INFOODs:FRUFB INFOODs:FRUS USDA_NDB:1012 material entity fructose concentration concentration of fructose in material entity The concentration of rhamnose when measured in some material entity. INFOODs:RHAFB INFOODs:RHAS material entity rhamnose concentration concentration of rhamnose in material entity The concentration of disaccharide when measured in some material entity. INFOODs:DISAC material entity disaccharide concentration concentration of disaccharide in material entity The concentration of sucrose when measured in some material entity. INFOODs:SUCS USDA_NDB:1010 material entity sucrose concentration concentration of sucrose in material entity The concentration of trehalose when measured in some material entity. INFOODs:TRES material entity trehalose concentration concentration of trehalose in material entity The concentration of maltose when measured in some material entity. INFOODs:MALS USDA_NDB:1014 material entity maltose concentration concentration of maltose in material entity The concentration of oligosaccharide when measured in some material entity. INFOODs:OLSAC INFOODs:OLSACM material entity oligosaccharide concentration concentration of oligosaccharide in material entity The concentration of raffinose family oligosaccharide when measured in some material entity. INFOODs:RAFS material entity raffinose family oligosaccharide concentration concentration of raffinose family oligosaccharide in material entity The concentration of raffinose when measured in some material entity. INFOODs:RAFS material entity raffinose concentration concentration of raffinose in material entity The concentration of available carbohydrate when measured in some material entity. INFOODs:CHOAVL INFOODs:CHOAVL- INFOODs:CHOAVLDF INFOODs:CHOAVLM INFOODs:CHOAVLO USDA_NDB:1005 material entity available carbohydrate concentration concentration of available carbohydrate in material entity The concentration of free sugar when measured in some material entity. INFOODs:SUGAR INFOODs:SUGAR- INFOODs:SUGARM USDA_NDB:1063 USDA_NDB:1235 USDA_NDB:2000 material entity free sugar concentration concentration of free sugar in material entity The concentration of dietary fibre when measured in some material entity. INFOODs:FIB- INFOODs:FIBC INFOODs:FIBDF INFOODs:FIBTGLC USDA_NDB:2033 material entity dietary fibre concentration concentration of dietary fibre in material entity The concentration of soluble dietary fibre when measured in some material entity. INFOODs:FIBGLCSSOL INFOODs:PSACNSS USDA_NDB:1082 material entity soluble dietary fibre concentration concentration of soluble dietary fibre in material entity The concentration of insoluble dietary fibre when measured in some material entity. INFOODs:FIBC INFOODs:FIBGLCSINS INFOODs:FIBGLCSINSOL INFOODs:FIBINS INFOODs:FIBTGLCS USDA_NDB:1084 material entity insoluble dietary fibre concentration concentration of insoluble dietary fibre in material entity The concentration of fructan when measured in some material entity. INFOODs:FRUTN INFOODs:FRUTNM material entity fructan concentration concentration of fructan in material entity The concentration of protein when measured in some material entity. INFOODs:PROT- USDA_NDB:1003 material entity protein concentration concentration of protein in material entity The concentration of cysteine when measured in some material entity. INFOODs:CYSTE USDA_NDB:1232 material entity cysteine concentration concentration of cysteine in material entity The concentration of histidine when measured in some material entity. INFOODs:HIS USDA_NDB:1221 material entity histidine concentration concentration of histidine in material entity The concentration of leucine when measured in some material entity. INFOODs:LEU USDA_NDB:1213 material entity leucine concentration concentration of leucine in material entity The concentration of methionine when measured in some material entity. INFOODs:MET USDA_NDB:1215 material entity methionine concentration concentration of methionine in material entity The concentration of phenylalanine when measured in some material entity. INFOODs:PHE USDA_NDB:1217 material entity phenylalanine concentration concentration of phenylalanine in material entity The concentration of proline when measured in some material entity. INFOODs:PRO USDA_NDB:1226 material entity proline concentration concentration of proline in material entity The concentration of lipid when measured in some material entity. INFOODs:FATPL USDA_NDB:1004 material entity lipid concentration concentration of lipid in material entity The concentration of propionic acid when measured in some material entity. INFOODs:PROPAC material entity propionic acid concentration concentration of propionic acid in material entity The concentration of palmitoleic acid when measured in some material entity. material entity palmitoleic acid concentration concentration of palmitoleic acid in material entity The concentration of ω−3 fatty acid when measured in some material entity. material entity ω−3 fatty acid concentration concentration of ω−3 fatty acid in material entity The concentration of ω−6 fatty acid when measured in some material entity. material entity ω−6 fatty acid concentration concentration of ω−6 fatty acid in material entity The concentration of arachidonic acid when measured in some material entity. material entity arachidonic acid concentration concentration of arachidonic acid in material entity The concentration of sterol when measured in some material entity. INFOODs:STEOTH INFOODs:STERFRE INFOODs:STERT material entity sterol concentration concentration of sterol in material entity The concentration of cholesterol when measured in some material entity. INFOODs:CHOLEST USDA_NDB:1253 material entity cholesterol concentration concentration of cholesterol in material entity The concentration of mineral nutrient when measured in some material entity. material entity mineral nutrient concentration concentration of mineral nutrient in material entity The concentration of macro element when measured in some material entity. material entity macro element concentration concentration of macro element in material entity The concentration of chloride when measured in some material entity. INFOODs:CLD material entity chloride concentration concentration of chloride in material entity The concentration of potassium(1+) when measured in some material entity. INFOODs:K USDA_NDB:1092 material entity potassium(1+) concentration concentration of potassium(1+) in material entity The concentration of trace element when measured in some material entity. material entity trace element concentration concentration of trace element in material entity The concentration of copper(2+) when measured in some material entity. INFOODs:CU USDA_NDB:1098 material entity copper(2+) concentration concentration of copper(2+) in material entity The concentration of fluoride when measured in some material entity. INFOODs:FD USDA_NDB:1099 material entity fluoride concentration concentration of fluoride in material entity The concentration of iron(2+) when measured in some material entity. INFOODs:FE USDA_NDB:1089 material entity iron(2+) concentration concentration of iron(2+) in material entity The concentration of lithium(1+) when measured in some material entity. INFOODs:LI material entity lithium(1+) concentration concentration of lithium(1+) in material entity The concentration of salt when measured in some material entity. INFOODs:NACL material entity salt concentration concentration of salt in material entity The concentration of sodium chloride when measured in some material entity. material entity sodium chloride concentration concentration of sodium chloride in material entity The concentration of vitamin (molecular entity) when measured in some material entity. material entity vitamin (molecular entity) concentration concentration of vitamin (molecular entity) in material entity The concentration of B vitamin when measured in some material entity. material entity B vitamin concentration concentration of B vitamin in material entity The concentration of vitamin B1 when measured in some material entity. INFOODs:THIA- USDA_NDB:1165 material entity vitamin B1 concentration concentration of vitamin B1 in material entity The concentration of riboflavin when measured in some material entity. INFOODs:RIBF USDA_NDB:1166 material entity riboflavin concentration concentration of riboflavin in material entity The concentration of nicotinic acid when measured in some material entity. INFOODs:NIA- USDA_NDB:1167 material entity nicotinic acid concentration concentration of nicotinic acid in material entity The concentration of biotin when measured in some material entity. INFOODs:BIOT USDA_NDB:1176 material entity biotin concentration concentration of biotin in material entity The concentration of folic acid when measured in some material entity. INFOODs:FOLAC USDA_NDB:1186 material entity folic acid concentration concentration of folic acid in material entity The concentration of vitamin C when measured in some material entity. INFOODs:VITC INFOODs:VITC- USDA_NDB:1162 material entity vitamin C concentration concentration of vitamin C in material entity The concentration of L-ascorbic acid when measured in some material entity. INFOODs:ASCL material entity L-ascorbic acid concentration concentration of L-ascorbic acid in material entity The concentration of vitamin A when measured in some material entity. INFOODs:VITA INFOODs:VITA- INFOODs:VITAA USDA_NDB:1104 USDA_NDB:1106 material entity vitamin A concentration concentration of vitamin A in material entity The concentration of carotenoid when measured in some material entity. INFOODs:CARTOID material entity carotenoid concentration concentration of carotenoid in material entity The concentration of β-carotene when measured in some material entity. INFOODs:CARTB USDA_NDB:1107 material entity β-carotene concentration concentration of β-carotene in material entity The concentration of vitamin D when measured in some material entity. INFOODs:VITD INFOODs:VITD- USDA_NDB:1110 material entity vitamin D concentration concentration of vitamin D in material entity The concentration of vitamin E when measured in some material entity. INFOODs:VITE INFOODs:VITE- INFOODs:VITEA USDA_NDB:1124 USDA_NDB:1158 USDA_NDB:1242 material entity vitamin E concentration concentration of vitamin E in material entity The concentration of tocopherol when measured in some material entity. INFOODs:TOCPHT material entity tocopherol concentration concentration of tocopherol in material entity The concentration of α-tocopherol when measured in some material entity. INFOODs:TOCPHA USDA_NDB:1109 material entity α-tocopherol concentration concentration of α-tocopherol in material entity The concentration of vitamin K when measured in some material entity. INFOODs:VITK material entity vitamin K concentration concentration of vitamin K in material entity The concentration of plant secondary metabolite when measured in some material entity. material entity plant secondary metabolite concentration concentration of plant secondary metabolite in material entity The concentration of alkaloid when measured in some material entity. material entity alkaloid concentration concentration of alkaloid in material entity The concentration of caffeine when measured in some material entity. INFOODs:CAFFN USDA_NDB:1057 material entity caffeine concentration concentration of caffeine in material entity The concentration of phenols when measured in some material entity. material entity phenols concentration concentration of phenols in material entity The concentration of polyphenol when measured in some material entity. INFOODs:POLYPHENT material entity polyphenol concentration concentration of polyphenol in material entity The concentration of tannin when measured in some material entity. INFOODs:TAN material entity tannin concentration concentration of tannin in material entity The concentration of catechol when measured in some material entity. material entity catechol concentration concentration of catechol in material entity The concentration of phenolic acid when measured in some material entity. material entity phenolic acid concentration concentration of phenolic acid in material entity The concentration of hydroxybenzoic acid when measured in some material entity. material entity hydroxybenzoic acid concentration concentration of hydroxybenzoic acid in material entity The concentration of salicylic acid when measured in some material entity. INFOODs:SALAC material entity salicylic acid concentration concentration of salicylic acid in material entity The concentration of methyl ketone when measured in some material entity. material entity methyl ketone concentration concentration of methyl ketone in material entity The concentration of acetophenone when measured in some material entity. material entity acetophenone concentration concentration of acetophenone in material entity The concentration of naphthoquinone when measured in some material entity. material entity naphthoquinone concentration concentration of naphthoquinone in material entity The concentration of 1,4-napthoquinone when measured in some material entity. material entity 1,4-napthoquinone concentration concentration of 1,4-napthoquinone in material entity The concentration of stilbenoid when measured in some material entity. material entity stilbenoid concentration concentration of stilbenoid in material entity The concentration of stilbene when measured in some material entity. material entity stilbene concentration concentration of stilbene in material entity The concentration of flavonoids when measured in some material entity. INFOODs:FLAVD material entity flavonoids concentration concentration of flavonoids in material entity The concentration of flavonoid when measured in some material entity. INFOODs:FLAVD material entity flavonoid concentration concentration of flavonoid in material entity The concentration of flavan when measured in some material entity. material entity flavan concentration concentration of flavan in material entity The concentration of flavanone when measured in some material entity. material entity flavanone concentration concentration of flavanone in material entity The concentration of naringenin when measured in some material entity. INFOODs:NARING material entity naringenin concentration concentration of naringenin in material entity The concentration of flavone when measured in some material entity. material entity flavone concentration concentration of flavone in material entity The concentration of chrysin when measured in some material entity. material entity chrysin concentration concentration of chrysin in material entity The concentration of quercetin when measured in some material entity. INFOODs:QUERCE material entity quercetin concentration concentration of quercetin in material entity The concentration of hydroxyflavan when measured in some material entity. material entity hydroxyflavan concentration concentration of hydroxyflavan in material entity The concentration of catechin when measured in some material entity. INFOODs:CATEC INFOODs:CATECT material entity catechin concentration concentration of catechin in material entity The concentration of isoflavonoid when measured in some material entity. INFOODs:ISOFLVND material entity isoflavonoid concentration concentration of isoflavonoid in material entity The concentration of isoflavones when measured in some material entity. material entity isoflavones concentration concentration of isoflavones in material entity The concentration of hydroxyisoflavone when measured in some material entity. material entity hydroxyisoflavone concentration concentration of hydroxyisoflavone in material entity The concentration of daidzein when measured in some material entity. INFOODs:DDZEIN material entity daidzein concentration concentration of daidzein in material entity The concentration of genistein when measured in some material entity. INFOODs:GNSTEIN material entity genistein concentration concentration of genistein in material entity The concentration of glucoside when measured in some material entity. material entity glucoside concentration concentration of glucoside in material entity The concentration of phenylpropanoid when measured in some material entity. material entity phenylpropanoid concentration concentration of phenylpropanoid in material entity The concentration of terpenoid when measured in some material entity. material entity terpenoid concentration concentration of terpenoid in material entity The concentration of diterpenoid when measured in some material entity. material entity diterpenoid concentration concentration of diterpenoid in material entity The concentration of lycopene when measured in some material entity. INFOODs:LYCPN USDA_NDB:1122 material entity lycopene concentration concentration of lycopene in material entity The concentration of triterpenoid when measured in some material entity. material entity triterpenoid concentration concentration of triterpenoid in material entity The concentration of organic acid when measured in some material entity. INFOODs:OA material entity organic acid concentration concentration of organic acid in material entity The concentration of acetic acid when measured in some material entity. INFOODs:ACEAC USDA_NDB:1026 material entity acetic acid concentration concentration of acetic acid in material entity The concentration of ascorbic acid when measured in some material entity. material entity ascorbic acid concentration concentration of ascorbic acid in material entity The concentration of oxalic acid when measured in some material entity. INFOODs:OXALAC material entity oxalic acid concentration concentration of oxalic acid in material entity The concentration of inositol when measured in some material entity. INFOODs:INOTL USDA_NDB:1181 material entity inositol concentration concentration of inositol in material entity The concentration of polyol when measured in some material entity. INFOODs:POLYL material entity polyol concentration concentration of polyol in material entity The concentration of mannitol when measured in some material entity. INFOODs:MANTL material entity mannitol concentration concentration of mannitol in material entity The concentration of glucitol when measured in some material entity. material entity glucitol concentration concentration of glucitol in material entity The concentration of polyunsaturated fatty acid when measured in some material entity. INFOODs:FAPU INFOODs:FAPULC USDA_NDB:1293 material entity polyunsaturated fatty acid concentration concentration of polyunsaturated fatty acid in material entity The concentration of glycerol when measured in some material entity. INFOODs:GLYRL material entity glycerol concentration concentration of glycerol in material entity The concentration of triglyceride when measured in some material entity. material entity triglyceride concentration concentration of triglyceride in material entity The concentration of monounsaturated fatty acid when measured in some material entity. USDA_NDB:1292 material entity monounsaturated fatty acid concentration concentration of monounsaturated fatty acid in material entity The concentration of saturated fatty acid when measured in some material entity. INFOODs:FASAT USDA_NDB:1258 material entity saturated fatty acid concentration concentration of saturated fatty acid in material entity The concentration of amylopectin when measured in some material entity. INFOODs:AMYP material entity amylopectin concentration concentration of amylopectin in material entity The concentration of amino acid when measured in some material entity. material entity amino acid concentration concentration of amino acid in material entity The concentration of fatty acid when measured in some material entity. material entity fatty acid concentration concentration of fatty acid in material entity The concentration of glucan when measured in some material entity. material entity glucan concentration concentration of glucan in material entity The concentration of glucose derived from sucrose when measured in some material entity. INFOODs:GLUS USDA_NDB:1011 material entity glucose derived from sucrose concentration concentration of glucose derived from sucrose in material entity The concentration of fructose derived from sucrose when measured in some material entity. INFOODs:FRUS USDA_NDB:1012 material entity fructose derived from sucrose concentration concentration of fructose derived from sucrose in material entity The concentration of glucose derived from maltose when measured in some material entity. INFOODs:GLUS USDA_NDB:1011 material entity glucose derived from maltose concentration concentration of glucose derived from maltose in material entity The concentration of raffinose derived from raffinose family oligosaccharide when measured in some material entity. INFOODs:RAFS material entity raffinose derived from raffinose family oligosaccharide concentration concentration of raffinose derived from raffinose family oligosaccharide in material entity The concentration of glucose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity. INFOODs:GLUS USDA_NDB:1011 material entity glucose derived from raffinose derived from raffinose family oligosaccharide concentration concentration of glucose derived from raffinose derived from raffinose family oligosaccharide in material entity The concentration of fructose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity. INFOODs:FRUS USDA_NDB:1012 material entity fructose derived from raffinose derived from raffinose family oligosaccharide concentration concentration of fructose derived from raffinose derived from raffinose family oligosaccharide in material entity The concentration of inulin derived from fructan when measured in some material entity. INFOODs:INULN USDA_NDB:1403 material entity inulin derived from fructan concentration concentration of inulin derived from fructan in material entity The concentration of fructose derived from inulin derived from fructan when measured in some material entity. INFOODs:FRUS USDA_NDB:1012 material entity fructose derived from inulin derived from fructan concentration concentration of fructose derived from inulin derived from fructan in material entity The concentration of amino acid derived from protein when measured in some material entity. material entity amino acid derived from protein concentration concentration of amino acid derived from protein in material entity The concentration of isoprenoid when measured in some material entity. material entity isoprenoid concentration concentration of isoprenoid in material entity The concentration of terpene when measured in some material entity. material entity terpene concentration concentration of terpene in material entity The concentration of tetraterpene when measured in some material entity. material entity tetraterpene concentration concentration of tetraterpene in material entity The concentration of carotene when measured in some material entity. material entity carotene concentration concentration of carotene in material entity The concentration of tetraterpenoid when measured in some material entity. material entity tetraterpenoid concentration concentration of tetraterpenoid in material entity The concentration of methylmercury compound when measured in some material entity. material entity methylmercury compound concentration concentration of methylmercury compound in material entity The concentration of thiamine hydrochloride when measured in some material entity. INFOODs:THIAHCL material entity thiamine hydrochloride concentration concentration of thiamine hydrochloride in material entity The concentration of vitamin B2 when measured in some material entity. material entity vitamin B2 concentration concentration of vitamin B2 in material entity The concentration of vitamin B3 when measured in some material entity. material entity vitamin B3 concentration concentration of vitamin B3 in material entity The concentration of vitamin B6 when measured in some material entity. INFOODs:VITB6- USDA_NDB:1175 material entity vitamin B6 concentration concentration of vitamin B6 in material entity The concentration of vitamin B7 when measured in some material entity. material entity vitamin B7 concentration concentration of vitamin B7 in material entity The concentration of vitamin B9 when measured in some material entity. material entity vitamin B9 concentration concentration of vitamin B9 in material entity The concentration of tetrahydrofolate when measured in some material entity. INFOODs:FOLH4 material entity tetrahydrofolate concentration concentration of tetrahydrofolate in material entity The concentration of all-trans-retinol when measured in some material entity. material entity all-trans-retinol concentration concentration of all-trans-retinol in material entity The concentration of D3 vitamins when measured in some material entity. USDA_NDB:1112 material entity D3 vitamins concentration concentration of D3 vitamins in material entity The concentration of vitamin D2 when measured in some material entity. material entity vitamin D2 concentration concentration of vitamin D2 in material entity The concentration of menadione when measured in some material entity. material entity menadione concentration concentration of menadione in material entity The concentration of menaquinone when measured in some material entity. INFOODs:MK4 INFOODs:MK5 INFOODs:MK6 INFOODs:MK7 INFOODs:MK8 INFOODs:MK9 USDA_NDB:1183 material entity menaquinone concentration concentration of menaquinone in material entity The concentration of phylloquinone when measured in some material entity. USDA_NDB:1185 material entity phylloquinone concentration concentration of phylloquinone in material entity The concentration of dietary calcium when measured in some material entity. material entity dietary calcium concentration concentration of dietary calcium in material entity The concentration of inorganic calcium salt when measured in some material entity. material entity inorganic calcium salt concentration concentration of inorganic calcium salt in material entity The concentration of calcium carbonate when measured in some material entity. material entity calcium carbonate concentration concentration of calcium carbonate in material entity The concentration of calcium sulfate when measured in some material entity. material entity calcium sulfate concentration concentration of calcium sulfate in material entity The concentration of calcium hydroxide when measured in some material entity. material entity calcium hydroxide concentration concentration of calcium hydroxide in material entity The concentration of dietary chlorine when measured in some material entity. material entity dietary chlorine concentration concentration of dietary chlorine in material entity The concentration of inorganic chloride when measured in some material entity. material entity inorganic chloride concentration concentration of inorganic chloride in material entity The concentration of potassium chloride when measured in some material entity. material entity potassium chloride concentration concentration of potassium chloride in material entity The concentration of lithium chloride when measured in some material entity. material entity lithium chloride concentration concentration of lithium chloride in material entity The concentration of organic chloride salt when measured in some material entity. material entity organic chloride salt concentration concentration of organic chloride salt in material entity The concentration of organochlorine compound when measured in some material entity. material entity organochlorine compound concentration concentration of organochlorine compound in material entity The concentration of hydrogen chloride when measured in some material entity. material entity hydrogen chloride concentration concentration of hydrogen chloride in material entity The concentration of hypochlorite when measured in some material entity. material entity hypochlorite concentration concentration of hypochlorite in material entity The concentration of dietary magnesium when measured in some material entity. material entity dietary magnesium concentration concentration of dietary magnesium in material entity The concentration of inorganic magnesium salt when measured in some material entity. material entity inorganic magnesium salt concentration concentration of inorganic magnesium salt in material entity The concentration of magnesium hydroxide when measured in some material entity. material entity magnesium hydroxide concentration concentration of magnesium hydroxide in material entity The concentration of dietary phosphorus when measured in some material entity. material entity dietary phosphorus concentration concentration of dietary phosphorus in material entity The concentration of phosphoric acid when measured in some material entity. material entity phosphoric acid concentration concentration of phosphoric acid in material entity The concentration of inorganic phosphate salt when measured in some material entity. material entity inorganic phosphate salt concentration concentration of inorganic phosphate salt in material entity The concentration of sodium phosphate when measured in some material entity. material entity sodium phosphate concentration concentration of sodium phosphate in material entity The concentration of dietary potassium when measured in some material entity. material entity dietary potassium concentration concentration of dietary potassium in material entity The concentration of inorganic potassium salt when measured in some material entity. material entity inorganic potassium salt concentration concentration of inorganic potassium salt in material entity The concentration of dietary sodium when measured in some material entity. material entity dietary sodium concentration concentration of dietary sodium in material entity The concentration of inorganic sodium salt when measured in some material entity. material entity inorganic sodium salt concentration concentration of inorganic sodium salt in material entity The concentration of sodium sulfate when measured in some material entity. material entity sodium sulfate concentration concentration of sodium sulfate in material entity The concentration of sodium hydrogensulfite when measured in some material entity. material entity sodium hydrogensulfite concentration concentration of sodium hydrogensulfite in material entity The concentration of sodium fluoride when measured in some material entity. material entity sodium fluoride concentration concentration of sodium fluoride in material entity The concentration of sodium hydroxide when measured in some material entity. material entity sodium hydroxide concentration concentration of sodium hydroxide in material entity The concentration of organic sodium salt when measured in some material entity. material entity organic sodium salt concentration concentration of organic sodium salt in material entity The concentration of dietary sulfur when measured in some material entity. material entity dietary sulfur concentration concentration of dietary sulfur in material entity The concentration of inorganic sulfate salt when measured in some material entity. material entity inorganic sulfate salt concentration concentration of inorganic sulfate salt in material entity The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity. material entity iron(2+) sulfate (anhydrous) concentration concentration of iron(2+) sulfate (anhydrous) in material entity The concentration of organic sulfate when measured in some material entity. material entity organic sulfate concentration concentration of organic sulfate in material entity The concentration of organosulfur compound when measured in some material entity. material entity organosulfur compound concentration concentration of organosulfur compound in material entity The concentration of glutathione when measured in some material entity. material entity glutathione concentration concentration of glutathione in material entity The concentration of dimethyl sulfoxide when measured in some material entity. material entity dimethyl sulfoxide concentration concentration of dimethyl sulfoxide in material entity The concentration of sulfur dioxide when measured in some material entity. material entity sulfur dioxide concentration concentration of sulfur dioxide in material entity The concentration of dietary copper when measured in some material entity. material entity dietary copper concentration concentration of dietary copper in material entity The concentration of dietary fluorine when measured in some material entity. material entity dietary fluorine concentration concentration of dietary fluorine in material entity The concentration of dietary iron when measured in some material entity. material entity dietary iron concentration concentration of dietary iron in material entity The concentration of inorganic iron salt when measured in some material entity. material entity inorganic iron salt concentration concentration of inorganic iron salt in material entity The concentration of gum when measured in some material entity. INFOODs:GUMS material entity gum concentration concentration of gum in material entity The concentration of carrageenan when measured in some material entity. material entity carrageenan concentration concentration of carrageenan in material entity The concentration of ketose when measured in some material entity. material entity ketose concentration concentration of ketose in material entity The concentration of ketohexose when measured in some material entity. material entity ketohexose concentration concentration of ketohexose in material entity The concentration of alditol when measured in some material entity. material entity alditol concentration concentration of alditol in material entity The concentration of curcumin when measured in some material entity. material entity curcumin concentration concentration of curcumin in material entity The concentration of stilbenol when measured in some material entity. material entity stilbenol concentration concentration of stilbenol in material entity The concentration of benzenediols when measured in some material entity. material entity benzenediols concentration concentration of benzenediols in material entity The concentration of hydroquinone when measured in some material entity. material entity hydroquinone concentration concentration of hydroquinone in material entity The concentration of dopamine when measured in some material entity. material entity dopamine concentration concentration of dopamine in material entity The concentration of resorcinol when measured in some material entity. material entity resorcinol concentration concentration of resorcinol in material entity The concentration of serotonin when measured in some material entity. material entity serotonin concentration concentration of serotonin in material entity The concentration of biphenyl-2-ol when measured in some material entity. material entity biphenyl-2-ol concentration concentration of biphenyl-2-ol in material entity The concentration of anthoxanthin when measured in some material entity. material entity anthoxanthin concentration concentration of anthoxanthin in material entity The concentration of flavones when measured in some material entity. material entity flavones concentration concentration of flavones in material entity The concentration of hydroxyflavone when measured in some material entity. material entity hydroxyflavone concentration concentration of hydroxyflavone in material entity The concentration of flavonols when measured in some material entity. material entity flavonols concentration concentration of flavonols in material entity The concentration of hydroxyflavanone when measured in some material entity. material entity hydroxyflavanone concentration concentration of hydroxyflavanone in material entity The concentration of equol when measured in some material entity. material entity equol concentration concentration of equol in material entity The concentration of resveratrol when measured in some material entity. material entity resveratrol concentration concentration of resveratrol in material entity The concentration of diosgenin when measured in some material entity. material entity diosgenin concentration concentration of diosgenin in material entity The concentration of geraniol when measured in some material entity. material entity geraniol concentration concentration of geraniol in material entity The concentration of all-trans-retinal when measured in some material entity. material entity all-trans-retinal concentration concentration of all-trans-retinal in material entity The concentration of diarylheptanoid when measured in some material entity. material entity diarylheptanoid concentration concentration of diarylheptanoid in material entity A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. 0 C15H20O6 InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 LINOMUASTDIRTM-QGRHZQQGSA-N 296.319 296.12599 [H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 CAS:51481-10-8 Chemspider:36584 KEGG:C09747 KNApSAcK:C00003201 LIPID_MAPS_instance:LMPR0103180002 PMID:28780485 PMID:30284112 PMID:30714884 PMID:30760085 PMID:30802751 PMID:30806951 PMID:30841652 PMID:31394401 PMID:31817218 PMID:31867960 PMID:31960350 PMID:32218143 PMID:32260237 PMID:32560237 PMID:32745571 PMID:32805342 PMID:32851525 PMID:32880717 PMID:32930227 Wikipedia:Vomitoxin 3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one chebi_ontology 3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one 4-Deoxynivalenol 4-Desoxynivalenol DON Dehydronivalenol Desoxynivalenol Vomitoxin CHEBI:10022 deoxynivalenol CAS:51481-10-8 ChemIDplus CAS:51481-10-8 KEGG COMPOUND LIPID_MAPS_instance:LMPR0103180002 LIPID MAPS PMID:28780485 Europe PMC PMID:30284112 Europe PMC PMID:30714884 Europe PMC PMID:30760085 Europe PMC PMID:30802751 Europe PMC PMID:30806951 Europe PMC PMID:30841652 Europe PMC PMID:31394401 Europe PMC PMID:31817218 Europe PMC PMID:31867960 Europe PMC PMID:31960350 Europe PMC PMID:32218143 Europe PMC PMID:32260237 Europe PMC PMID:32560237 Europe PMC PMID:32745571 Europe PMC PMID:32805342 Europe PMC PMID:32851525 Europe PMC PMID:32880717 Europe PMC PMID:32930227 Europe PMC 3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one IUPAC 3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one ChemIDplus 4-Deoxynivalenol ChemIDplus 4-Desoxynivalenol ChemIDplus DON KEGG_COMPOUND Dehydronivalenol ChemIDplus Desoxynivalenol ChemIDplus Vomitoxin KEGG_COMPOUND A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. 0 C17H18FN3O3 InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) MYSWGUAQZAJSOK-UHFFFAOYSA-N 331.34150 331.13322 OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O CHEBI:102718 CHEBI:3717 CHEBI:41638 Beilstein:3568352 CAS:85721-33-1 DrugBank:DB00537 Drug_Central:659 HMDB:HMDB0014677 KEGG:C05349 KEGG:D00186 LINCS:LSM-5226 PDBeChem:CPF PMID:10397494 PMID:10737746 Patent:DE3142854 Patent:US4670444 Reaxys:3568352 VSDB:1763 Wikipedia:Ciprofloxacin 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid Ciprofloxacin ciprofloxacin chebi_ontology 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid 1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid 1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ciprofloxacin ciprofloxacine ciprofloxacino ciprofloxacinum CHEBI:100241 ciprofloxacin Beilstein:3568352 Beilstein CAS:85721-33-1 ChemIDplus CAS:85721-33-1 KEGG COMPOUND Drug_Central:659 DrugCentral PMID:10397494 ChEMBL PMID:10737746 ChEMBL Reaxys:3568352 Reaxys 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid IUPAC Ciprofloxacin KEGG_COMPOUND ciprofloxacin ChEMBL 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID PDBeChem 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid ChEMBL 1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ChEMBL 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid ChemIDplus 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid ChEMBL 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid ChEMBL 1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ChEMBL ciprofloxacin ChemIDplus ciprofloxacine ChemIDplus ciprofloxacino ChemIDplus ciprofloxacinum ChemIDplus A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. 0 C16H18FN3O3 InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) OGJPXUAPXNRGGI-UHFFFAOYSA-N 319.33080 319.13322 CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1 CHEBI:7629 Beilstein:567897 CAS:70458-96-7 DrugBank:DB01059 Drug_Central:1967 Gmelin:1576626 HMDB:HMDB0015192 KEGG:C06687 KEGG:D00210 LINCS:LSM-5286 PMID:3317294 PMID:3908074 PMID:6211142 PMID:6224685 PMID:6234465 PMID:6454381 PMID:6461606 Patent:BE863429 Patent:DE2840910 Patent:US4146719 Patent:US4292317 Reaxys:567897 VSDB:1831 Wikipedia:Norfloxacin 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid chebi_ontology 1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid 1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure 1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid NFLX norfloxacin norfloxacine norfloxacino norfloxacinum CHEBI:100246 norfloxacin Beilstein:567897 Beilstein CAS:70458-96-7 ChemIDplus CAS:70458-96-7 KEGG COMPOUND Drug_Central:1967 DrugCentral Gmelin:1576626 Gmelin PMID:3317294 Europe PMC PMID:3908074 Europe PMC PMID:6211142 Europe PMC PMID:6224685 Europe PMC PMID:6234465 Europe PMC PMID:6454381 Europe PMC PMID:6461606 Europe PMC Reaxys:567897 Reaxys 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid IUPAC 1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid ChemIDplus 1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure ChemIDplus 1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid ChemIDplus NFLX KEGG_DRUG norfloxacin KEGG_DRUG norfloxacine ChemIDplus norfloxacino ChemIDplus norfloxacinum ChemIDplus A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice. Beilstein:1293536 CAS:81-81-2 DrugBank:DB00682 HMDB:HMDB0001935 KEGG:C01541 KEGG:D08682 PMID:13358873 PMID:15578879 PMID:18294321 PMID:19294412 PMID:24478171 PMID:24973057 PMID:25022924 PMID:25023204 PMID:25393417 PMID:25466603 PMID:25534862 PMID:25537751 PMID:25555316 PMID:25683623 PMID:25757926 PMID:25823787 PMID:25828628 PMID:25830869 PMID:25842804 PMID:25845131 PMID:25986145 PMID:26114209 PMID:26142522 PMID:26142525 PMID:26203765 PMID:26238769 Patent:US2427578 Patent:US2765321 Patent:US2777859 Patent:US3239529 Reaxys:1293536 Wikipedia:Warfarin rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one chebi_ontology (+/-)-Warfarin (Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine (RS)-Warfarin 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin 3-(Acetonylbenzyl)-4-hydroxycoumarin 3-(Alpha-acetonylbenzyl)-4-hydroxycoumarin 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin Coumafene DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin DL-warfarin Warf 10 Zoocoumarin rac-warfarin racemic warfarin warfarin warfarina warfarine warfarinum CHEBI:10033 warfarin Beilstein:1293536 Beilstein CAS:81-81-2 ChemIDplus CAS:81-81-2 KEGG COMPOUND CAS:81-81-2 NIST Chemistry WebBook PMID:13358873 Europe PMC PMID:15578879 Europe PMC PMID:18294321 Europe PMC PMID:19294412 Europe PMC PMID:24478171 Europe PMC PMID:24973057 Europe PMC PMID:25022924 Europe PMC PMID:25023204 Europe PMC PMID:25393417 Europe PMC PMID:25466603 Europe PMC PMID:25534862 Europe PMC PMID:25537751 Europe PMC PMID:25555316 Europe PMC PMID:25683623 Europe PMC PMID:25757926 Europe PMC PMID:25823787 Europe PMC PMID:25828628 Europe PMC PMID:25830869 Europe PMC PMID:25842804 Europe PMC PMID:25845131 Europe PMC PMID:25986145 Europe PMC PMID:26114209 Europe PMC PMID:26142522 Europe PMC PMID:26142525 Europe PMC PMID:26203765 Europe PMC PMID:26238769 Europe PMC Reaxys:1293536 Reaxys rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one IUPAC (+/-)-Warfarin NIST_Chemistry_WebBook (Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine ChemIDplus (RS)-Warfarin NIST_Chemistry_WebBook 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone ChemIDplus 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- ChemIDplus 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin ChemIDplus 3-(Acetonylbenzyl)-4-hydroxycoumarin NIST_Chemistry_WebBook 3-(Alpha-acetonylbenzyl)-4-hydroxycoumarin NIST_Chemistry_WebBook 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin ChemIDplus 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin ChemIDplus 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin ChemIDplus 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin ChEBI Coumafene ChemIDplus DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin NIST_Chemistry_WebBook DL-warfarin ChEBI Warf 10 DrugBank Zoocoumarin ChemIDplus rac-warfarin ChEBI racemic warfarin ChEBI warfarin ChemIDplus warfarina ChemIDplus warfarine ChemIDplus warfarinum ChemIDplus A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. 0 C21H21ClN4OS InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) MVWVFYHBGMAFLY-UHFFFAOYSA-N 412.93600 412.11246 Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 Beilstein:6669199 CAS:146939-27-7 DrugBank:DB00246 Drug_Central:2865 KEGG:C07568 KEGG:D08687 LINCS:LSM-5433 Patent:EP281309 Patent:US4831031 Wikipedia:Ziprasidone 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one Ziprasidone chebi_ontology ziprasidona ziprasidone ziprasidonum CHEBI:10119 ziprasidone Beilstein:6669199 Beilstein CAS:146939-27-7 ChemIDplus CAS:146939-27-7 DrugBank CAS:146939-27-7 KEGG DRUG Drug_Central:2865 DrugCentral 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one IUPAC Ziprasidone KEGG_COMPOUND ziprasidona ChEBI ziprasidone ChEBI ziprasidone KEGG_DRUG ziprasidonum ChEBI A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. 0 C22H26N2O4S InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 HSUGRBWQSSZJOP-RTWAWAEBSA-N 414.51800 414.16133 COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O CHEBI:4602 Beilstein:3573079 CAS:42399-41-7 DrugBank:DB00343 Drug_Central:897 HMDB:HMDB0014487 KEGG:C06958 KEGG:D07845 LINCS:LSM-2523 PMID:11937779 PMID:16651034 PMID:19167257 PMID:23687551 PMID:24261918 PMID:25122162 PMID:8369596 Patent:DE1805714 Patent:DE3415035 Patent:US3562257 Patent:US4552695 Reaxys:3573079 VSDB:1863 Wikipedia:Diltiazem (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate chebi_ontology (+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester (2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate (2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester D-cis-diltiazem d-cis-diltiazem diltiazem diltiazemum CHEBI:101278 diltiazem Beilstein:3573079 Beilstein CAS:42399-41-7 ChemIDplus CAS:42399-41-7 KEGG COMPOUND CAS:42399-41-7 NIST Chemistry WebBook Drug_Central:897 DrugCentral PMID:11937779 Europe PMC PMID:16651034 Europe PMC PMID:19167257 Europe PMC PMID:23687551 Europe PMC PMID:24261918 Europe PMC PMID:25122162 Europe PMC PMID:8369596 Europe PMC Reaxys:3573079 Reaxys (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate IUPAC (+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester ChEBI (2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate ChEMBL (2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one ChEBI Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester ChEMBL D-cis-diltiazem ChEBI d-cis-diltiazem ChEBI diltiazem ChemIDplus diltiazem WHO_MedNet diltiazemum ChemIDplus A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. 0 C11H18N2O2S InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) IUJDSEJGGMCXSG-UHFFFAOYSA-N 242.33800 242.10890 CCCC(C)C1(CC)C(=O)NC(=S)NC1=O CHEBI:9560 Beilstein:209361 CAS:76-75-5 DrugBank:DB00599 Drug_Central:2633 KEGG:C07521 PMID:10666006 PMID:10841799 PMID:15857133 PMID:16166909 PMID:16897573 PMID:18484074 PMID:20488867 PMID:2215478 PMID:23305916 PMID:23422796 PMID:23490495 PMID:23542731 PMID:23644730 PMID:23879844 PMID:3654008 PMID:6864729 PMID:9171876 PMID:9699097 Reaxys:209361 5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione Thiopental chebi_ontology (+-)-thiopental 2-Thio-5-ethyl-5-sec-pentylbarbituric acid 5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione Penthiobarbital Pentothiobarbital Thiopentobarbital Thiopentobarbitone Thiopentobarbituric acid Thiopentone CHEBI:102166 thiopental Beilstein:209361 Beilstein CAS:76-75-5 ChemIDplus CAS:76-75-5 KEGG COMPOUND Drug_Central:2633 DrugCentral PMID:10666006 Europe PMC PMID:10841799 ChEMBL PMID:15857133 ChEMBL PMID:16166909 Europe PMC PMID:16897573 Europe PMC PMID:18484074 Europe PMC PMID:20488867 Europe PMC PMID:2215478 Europe PMC PMID:23305916 Europe PMC PMID:23422796 Europe PMC PMID:23490495 Europe PMC PMID:23542731 Europe PMC PMID:23644730 Europe PMC PMID:23879844 Europe PMC PMID:3654008 Europe PMC PMID:6864729 ChEMBL PMID:9171876 ChEMBL PMID:9699097 Europe PMC Reaxys:209361 Reaxys 5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione IUPAC Thiopental KEGG_COMPOUND (+-)-thiopental ChemIDplus 2-Thio-5-ethyl-5-sec-pentylbarbituric acid ChemIDplus 5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione ChEMBL Penthiobarbital ChemIDplus Pentothiobarbital ChemIDplus Thiopentobarbital ChemIDplus Thiopentobarbitone ChemIDplus Thiopentobarbituric acid ChemIDplus Thiopentone ChemIDplus A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. 0 C12H14N4O2S InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N 278.33000 278.08375 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 Beilstein:261304 CAS:57-68-1 DrugBank:DB01582 Drug_Central:2502 Gmelin:1009759 HMDB:HMDB0015522 KEGG:C19530 KEGG:D02436 LINCS:LSM-5295 PMID:11431418 PMID:14552772 PMID:15603963 PMID:17311370 PMID:17596632 PMID:20028131 PMID:22903812 PMID:23218311 PMID:23384282 PMID:23434485 PMID:23454458 PMID:23562141 PMID:23636590 PMID:23673752 PMID:23673946 PMID:23704574 PMID:6864729 PMID:7021831 PMID:7328159 PMID:8199304 PMID:9886437 Patent:EP1861101 Patent:GB546158 Patent:GB552887 Patent:US2407966 Patent:US3119818 Patent:WO2005016386 Reaxys:261304 VSDB:1829 Wikipedia:Sulfadimidine 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide chebi_ontology (p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine 2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine 2-Sulfanilamido-4,6-dimethylpyrimidine 4,6-Dimethyl-2-sulfanilamidopyrimidine 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide 4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide 6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide SMZ Sulfadimethyldiazine Sulfadimethylpyrimidine Sulfametazina Sulfametazyny Sulfamezathine Sulphadimethylpyrimidine Sulphamethazine sulfadimidina sulfadimidine sulfadimidinum sulfamethazone CHEBI:102265 sulfamethazine Beilstein:261304 Beilstein CAS:57-68-1 ChemIDplus CAS:57-68-1 KEGG COMPOUND CAS:57-68-1 NIST Chemistry WebBook Drug_Central:2502 DrugCentral Gmelin:1009759 Gmelin PMID:11431418 Europe PMC PMID:14552772 ChEMBL PMID:15603963 ChEMBL PMID:17311370 ChEMBL PMID:17596632 Europe PMC PMID:20028131 Europe PMC PMID:22903812 Europe PMC PMID:23218311 Europe PMC PMID:23384282 Europe PMC PMID:23434485 Europe PMC PMID:23454458 Europe PMC PMID:23562141 Europe PMC PMID:23636590 Europe PMC PMID:23673752 Europe PMC PMID:23673946 Europe PMC PMID:23704574 Europe PMC PMID:6864729 ChEMBL PMID:7021831 ChEMBL PMID:7328159 Europe PMC PMID:8199304 Europe PMC PMID:9886437 Europe PMC Reaxys:261304 Reaxys 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide IUPAC (p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin ChEBI 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine NIST_Chemistry_WebBook 2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine ChemIDplus 2-Sulfanilamido-4,6-dimethylpyrimidine ChemIDplus 4,6-Dimethyl-2-sulfanilamidopyrimidine ChemIDplus 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide ChemIDplus 4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide ChEMBL 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ChEMBL 6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin ChemIDplus N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide NIST_Chemistry_WebBook N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide NIST_Chemistry_WebBook N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide NIST_Chemistry_WebBook SMZ ChEBI Sulfadimethyldiazine ChemIDplus Sulfadimethylpyrimidine ChemIDplus Sulfametazina ChemIDplus Sulfametazyny ChemIDplus Sulfamezathine ChemIDplus Sulphadimethylpyrimidine ChemIDplus Sulphamethazine ChemIDplus sulfadimidina ChemIDplus sulfadimidine KEGG_DRUG sulfadimidinum ChemIDplus sulfamethazone ChEBI A naphthol carrying a hydroxy group at position 1. 0 C10H8O InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H KJCVRFUGPWSIIH-UHFFFAOYSA-N 144.16992 144.05751 Oc1cccc2ccccc12 Beilstein:1817321 CAS:90-15-3 Gmelin:69192 HMDB:HMDB0012138 KEGG:C11714 MetaCyc:NAPHTHOL PDBeChem:1NP PMID:16721410 PMID:18966375 PMID:22740618 Reaxys:1817321 Wikipedia:1-Naphthol 1-Naphthol 1-naphthol naphthalen-1-ol chebi_ontology 1-hydroxynaphthalene 1-naphthalenol alpha-Naphthol alpha-hydroxynaphthalene alpha-naphthol CHEBI:10319 1-naphthol Beilstein:1817321 Beilstein CAS:90-15-3 ChemIDplus CAS:90-15-3 KEGG COMPOUND CAS:90-15-3 NIST Chemistry WebBook Gmelin:69192 Gmelin PMID:16721410 Europe PMC PMID:18966375 Europe PMC PMID:22740618 Europe PMC Reaxys:1817321 Reaxys 1-Naphthol KEGG_COMPOUND 1-naphthol UniProt naphthalen-1-ol IUPAC 1-hydroxynaphthalene HMDB 1-naphthalenol NIST_Chemistry_WebBook alpha-Naphthol KEGG_COMPOUND alpha-hydroxynaphthalene NIST_Chemistry_WebBook alpha-naphthol NIST_Chemistry_WebBook A naphthol carrying a hydroxy group at position 2. 0 C10H8O InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H JWAZRIHNYRIHIV-UHFFFAOYSA-N 144.173 144.05751 OC1=CC2=CC=CC=C2C=C1 Beilstein:742134 CAS:135-19-3 Drug_Central:3370 FooDB:FDB000877 Gmelin:27395 HMDB:HMDB0012322 KEGG:C11713 MetaCyc:CPD-8131 PDBeChem:03V PMID:13386410 PMID:14751800 PMID:18515997 PMID:18856458 PMID:20260560 PMID:22069470 PMID:22740618 PMID:23344974 PMID:29987264 PMID:30572877 PMID:30828382 PMID:32206945 PMID:33862438 PMID:34033865 Reaxys:742134 Wikipedia:2-Naphthol 2-Naphthol 2-naphthol naphthalen-2-ol chebi_ontology 2-Naftol 2-hydroxynaphthalene 2-naftolo 2-naphthalenol 2-naphtol Antioxygene BN Azogen Developer A C.I. Azoic Coupling Component 1 C.I. Developer 5 Developer A Developer AMS Developer BN Isonaphthol beta-Naftol beta-Naphthol beta-Naphtol beta-hydroxynaphthalene beta-naftolo beta-naphthol beta-naphthyl alcohol beta-naphthyl hydroxide CHEBI:10432 2-naphthol Beilstein:742134 Beilstein CAS:135-19-3 ChemIDplus CAS:135-19-3 KEGG COMPOUND CAS:135-19-3 NIST Chemistry WebBook Drug_Central:3370 DrugCentral Gmelin:27395 Gmelin PMID:13386410 Europe PMC PMID:14751800 Europe PMC PMID:18515997 Europe PMC PMID:18856458 Europe PMC PMID:20260560 Europe PMC PMID:22069470 Europe PMC PMID:22740618 Europe PMC PMID:23344974 Europe PMC PMID:29987264 Europe PMC PMID:30572877 Europe PMC PMID:30828382 Europe PMC PMID:32206945 Europe PMC PMID:33862438 Europe PMC PMID:34033865 Europe PMC Reaxys:742134 Reaxys 2-Naphthol KEGG_COMPOUND 2-naphthol UniProt naphthalen-2-ol IUPAC 2-Naftol ChemIDplus 2-hydroxynaphthalene HMDB 2-naftolo ChemIDplus 2-naphthalenol NIST_Chemistry_WebBook 2-naphtol ChemIDplus Antioxygene BN HMDB Azogen Developer A HMDB C.I. Azoic Coupling Component 1 ChemIDplus C.I. Developer 5 ChemIDplus Developer A ChemIDplus Developer AMS ChemIDplus Developer BN ChemIDplus Isonaphthol ChemIDplus beta-Naftol ChemIDplus beta-Naphthol KEGG_COMPOUND beta-Naphtol ChemIDplus beta-hydroxynaphthalene ChemIDplus beta-hydroxynaphthalene NIST_Chemistry_WebBook beta-naftolo ChemIDplus beta-naphthol NIST_Chemistry_WebBook beta-naphthyl alcohol ChemIDplus beta-naphthyl hydroxide ChemIDplus Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV. -1 0.000548579903 0.0 KEGG:C05359 PMID:21614077 Wikipedia:Electron electron chebi_ontology Elektron beta beta(-) beta-particle e e(-) e- negatron CHEBI:10545 electron PMID:21614077 Europe PMC PMID:21614077 Europe PMC electron ChEBI electron IUPAC electron KEGG_COMPOUND Elektron ChEBI beta IUPAC beta(-) ChEBI beta-particle IUPAC e IUPAC e(-) UniProt e- KEGG_COMPOUND negatron IUPAC A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. 0 C10H13ClN2 InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 VHFVKMTVMIZMIK-UHFFFAOYSA-N 196.67640 196.07673 Clc1cccc(c1)N1CCNCC1 Beilstein:8409 CAS:6640-24-0 HMDB:HMDB0061008 KEGG:C11738 LINCS:LSM-25627 PMID:11311791 PMID:18621591 PMID:23768699 PMID:24062697 PMID:6827905 Reaxys:8409 Wikipedia:Meta-Chlorophenylpiperazine 1-(3-Chlorophenyl)piperazine 1-(3-chlorophenyl)piperazine chebi_ontology (m-CPP) m-Chlorophenylpiperazine CHEBI:10588 1-(3-chlorophenyl)piperazine Beilstein:8409 Beilstein CAS:6640-24-0 ChemIDplus CAS:6640-24-0 KEGG COMPOUND PMID:11311791 Europe PMC PMID:18621591 Europe PMC PMID:23768699 Europe PMC PMID:24062697 Europe PMC PMID:6827905 Europe PMC Reaxys:8409 Reaxys 1-(3-Chlorophenyl)piperazine KEGG_COMPOUND 1-(3-chlorophenyl)piperazine IUPAC (m-CPP) HMDB m-Chlorophenylpiperazine KEGG_COMPOUND A methylbenzoic acid carrying a methyl substituent at position 3. 0 C8H8O2 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) GPSDUZXPYCFOSQ-UHFFFAOYSA-N 136.14790 136.05243 Cc1cccc(c1)C(O)=O Beilstein:970526 CAS:99-04-7 KEGG:C07211 MetaCyc:CPD-8775 PMID:11339298 PMID:11470206 PMID:22251573 PMID:22451532 PMID:2489427 Reaxys:970526 Wikipedia:M-Toluic_acid 3-methylbenzoic acid m-Toluic Acid chebi_ontology 3-toluic acid beta-Bethylbenzoic acid beta-Methylbenzoic acid m-Toluylic acid meta-Toluic acid CHEBI:10589 m-toluic acid Beilstein:970526 Beilstein CAS:99-04-7 ChemIDplus CAS:99-04-7 KEGG COMPOUND PMID:11339298 Europe PMC PMID:11470206 Europe PMC PMID:22251573 Europe PMC PMID:22451532 Europe PMC PMID:2489427 Europe PMC Reaxys:970526 Reaxys 3-methylbenzoic acid IUPAC m-Toluic Acid KEGG_COMPOUND 3-toluic acid ChemIDplus beta-Bethylbenzoic acid KEGG_COMPOUND beta-Methylbenzoic acid ChemIDplus m-Toluylic acid KEGG_COMPOUND meta-Toluic acid ChemIDplus Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega). CH2O3(CH2)n KEGG:C03547 PMID:13771448 PMID:16660004 omega-Hydroxy fatty acid chebi_ontology omega-hydroxy fatty acids CHEBI:10615 omega-hydroxy fatty acid PMID:13771448 Europe PMC PMID:16660004 Europe PMC omega-Hydroxy fatty acid KEGG_COMPOUND omega-hydroxy fatty acids ChEBI 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- CDAISMWEOUEBRE-CDRYSYESSA-N 180.15588 180.06339 O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O CHEBI:26614 Beilstein:2206312 CAS:488-59-5 Gmelin:561300 KEGG:C06153 PMID:24352657 Reaxys:2206312 scyllo-Inositol scyllo-inositol chebi_ontology (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol 1,3,5/2,4,6-cyclohexanehexol Cocositol Quercinitol Scyllitol CHEBI:10642 scyllo-inositol Beilstein:2206312 Beilstein CAS:488-59-5 ChemIDplus CAS:488-59-5 KEGG COMPOUND CAS:488-59-5 NIST Chemistry WebBook Gmelin:561300 Gmelin PMID:24352657 Europe PMC Reaxys:2206312 Reaxys scyllo-Inositol KEGG_COMPOUND scyllo-inositol IUPAC scyllo-inositol UniProt (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol IUPAC 1,3,5/2,4,6-cyclohexanehexol IUPAC Cocositol NIST_Chemistry_WebBook Quercinitol ChemIDplus Scyllitol ChemIDplus A member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. 0 C14H22ClN3O2 InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) TTWJBBZEZQICBI-UHFFFAOYSA-N 299.79600 299.14005 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC CHEBI:6898 CAS:364-62-5 DrugBank:DB01233 Drug_Central:1782 HMDB:HMDB0015363 KEGG:C07868 KEGG:D00726 LINCS:LSM-3689 Patent:BE620543 Patent:US3177252 Reaxys:1884366 VSDB:1821 Wikipedia:Metoclopramide 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide chebi_ontology 2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide 2-methoxy-5-chloroprocainamide 4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide Elieten Reliveran metoclopramida metoclopramide metoclopramidum CHEBI:107736 metoclopramide CAS:364-62-5 ChemIDplus CAS:364-62-5 KEGG DRUG Drug_Central:1782 DrugCentral Reaxys:1884366 Reaxys 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide IUPAC 2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide ChemIDplus 2-methoxy-5-chloroprocainamide ChemIDplus 4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide ChemIDplus 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide ChEMBL 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide ChemIDplus Elieten DrugBank Reliveran DrugBank metoclopramida ChemIDplus metoclopramide ChemIDplus metoclopramidum ChemIDplus An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. sodium ascorbate http://langual.org Codex::301 Europe::301 http://www.langual.org/langual_thesaurus.asp?termid=B3244 sodium l-ascorbate LanguaL term definition: Food additive; technological purpose(s): antioxidant. sodium ascorbate Benzothiazole substituted with a hydroxy group at the 2-position. 0 C7H5NOS InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) YEDUAINPPJYDJZ-UHFFFAOYSA-N 151.18600 151.00918 Oc1nc2ccccc2s1 Beilstein:742522 CAS:934-34-9 PMID:15750776 PMID:18568896 PMID:23224221 PMID:9544213 Reaxys:742522 1,3-benzothiazol-2-ol chebi_ontology (2-mercatophenyl)carbamothioic acid gamma-lactone 2(3H)-Benzothiazolone 2-Benzothiazolol 2-Benzothiazolone 2-hydroxy-1,3-benzothiazole 3H-Benzothiazol-2-one HBT HOBT CHEBI:115196 2-hydroxybenzothiazole Beilstein:742522 Beilstein CAS:934-34-9 ChemIDplus CAS:934-34-9 NIST Chemistry WebBook PMID:15750776 Europe PMC PMID:18568896 Europe PMC PMID:23224221 Europe PMC PMID:9544213 ChEMBL Reaxys:742522 Reaxys 1,3-benzothiazol-2-ol IUPAC (2-mercatophenyl)carbamothioic acid gamma-lactone NIST_Chemistry_WebBook 2(3H)-Benzothiazolone ChemIDplus 2-Benzothiazolol ChemIDplus 2-Benzothiazolone ChemIDplus 2-hydroxy-1,3-benzothiazole ChEBI 3H-Benzothiazol-2-one ChEMBL HBT ChEBI HOBT ChEBI A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. 0 C9H10Cl2N2O InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N 233.09500 232.01702 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CAS:330-54-1 KEGG:C18428 LINCS:LSM-25609 MetaCyc:CPD-16775 PMID:10866370 PMID:17142046 PMID:17449247 PMID:23081760 PMID:33400299 PPDB:260 Patent:CN103120180 Patent:CN103125511 Patent:US2768971 Pesticides:diuron Reaxys:2215168 Wikipedia:Diuron 3-(3,4-dichlorophenyl)-1,1-dimethylurea diuron chebi_ontology 1,1-dimethyl-3-(3,4-dichlorophenyl)urea 1-(3,4-dichlorophenyl)-3,3-dimethylurea 1-(3,4-dichlorophenyl)-3,3-dimethyluree 3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff 3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea DCMU N'-(3,4-dichlorophenyl)-N,N-dimethylurea N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea N-(3,4-dichlorophenyl)-N',N'-dimethylurea CHEBI:116509 diuron CAS:330-54-1 ChemIDplus CAS:330-54-1 KEGG COMPOUND CAS:330-54-1 NIST Chemistry WebBook PMID:10866370 ChEMBL PMID:17142046 ChEMBL PMID:17449247 ChEMBL PMID:23081760 Europe PMC PMID:33400299 Europe PMC Pesticides:diuron Alan Wood's Pesticides Reaxys:2215168 Reaxys 3-(3,4-dichlorophenyl)-1,1-dimethylurea IUPAC diuron UniProt 1,1-dimethyl-3-(3,4-dichlorophenyl)urea ChemIDplus 1-(3,4-dichlorophenyl)-3,3-dimethylurea ChemIDplus 1-(3,4-dichlorophenyl)-3,3-dimethyluree ChemIDplus 3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff ChemIDplus 3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea ChEMBL DCMU ChEBI N'-(3,4-dichlorophenyl)-N,N-dimethylurea ChemIDplus N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea ChemIDplus N-(3,4-dichlorophenyl)-N',N'-dimethylurea ChemIDplus A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. 0 C22H28N2O InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N 336.47050 336.22016 CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1 CHEBI:310077 CHEBI:5012 CAS:437-38-7 DrugBank:DB00813 Drug_Central:1164 KEGG:D00320 PMID:10669565 PMID:10987438 PMID:11585443 PMID:14698188 PMID:16621415 PMID:18462178 PMID:18728103 PMID:30176422 PMID:30305277 Patent:FR1344366 Patent:US3164600 Reaxys:494484 VSDB:1864 Wikipedia:Fentanyl N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide chebi_ontology 1-phenethyl-4-(N-phenylpropionamido)piperidine 1-phenethyl-4-N-propionylanilinopiperidine Duragesic N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide N-(1-phenethyl-4-piperidyl)propionanilide N-(1-phenethyl-piperidin-4-yl)-N-phenyl-propionamide N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide N-phenethyl-4-(N-propionylanilino)piperidine N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide fentanilo fentanyl fentanylum phentanyl CHEBI:119915 fentanyl CAS:437-38-7 ChemIDplus CAS:437-38-7 KEGG DRUG Drug_Central:1164 DrugCentral PMID:10669565 ChEMBL PMID:10987438 ChEMBL PMID:11585443 ChEMBL PMID:14698188 ChEMBL PMID:16621415 Europe PMC PMID:18462178 Europe PMC PMID:18728103 Europe PMC PMID:30176422 Europe PMC PMID:30305277 Europe PMC Reaxys:494484 Reaxys N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide IUPAC 1-phenethyl-4-(N-phenylpropionamido)piperidine ChemIDplus 1-phenethyl-4-N-propionylanilinopiperidine ChemIDplus Duragesic ChemIDplus N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide ChemIDplus N-(1-phenethyl-4-piperidyl)propionanilide ChemIDplus N-(1-phenethyl-piperidin-4-yl)-N-phenyl-propionamide ChEMBL N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide ChEMBL N-phenethyl-4-(N-propionylanilino)piperidine ChemIDplus N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide ChemIDplus fentanilo WHO_MedNet fentanyl WHO_MedNet fentanylum WHO_MedNet phentanyl DrugBank A nitroarene that is fluorene substituted by a nitro group at position 2. 0 C13H9NO2 InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2 XFOHWECQTFIEIX-UHFFFAOYSA-N 211.21610 211.06333 [O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1 Beilstein:1877983 CAS:607-57-8 KEGG:C10923 LINCS:LSM-37230 PMID:10366768 PMID:23128813 Reaxys:1877983 Wikipedia:2-Nitrofluorene 2-Nitrofluorene 2-nitro-9H-fluorene chebi_ontology NF Nitrofluorene CHEBI:1224 2-nitrofluorene Beilstein:1877983 Beilstein CAS:607-57-8 ChemIDplus CAS:607-57-8 KEGG COMPOUND CAS:607-57-8 NIST Chemistry WebBook PMID:10366768 Europe PMC PMID:23128813 Europe PMC Reaxys:1877983 Reaxys 2-Nitrofluorene KEGG_COMPOUND 2-nitro-9H-fluorene IUPAC NF KEGG_COMPOUND Nitrofluorene ChemIDplus A secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. 0 C17H21NO InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 VHGCDTVCOLNTBX-QGZVFWFLSA-N 255.35470 255.16231 CNCC[C@@H](Oc1ccccc1C)c1ccccc1 Beilstein:4318684 CAS:83015-26-3 DrugBank:DB00289 Drug_Central:256 HMDB:HMDB0014434 KEGG:D07473 LINCS:LSM-2452 PMID:15338851 PMID:23048018 Reaxys:4318684 Wikipedia:Atomoxetine (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine chebi_ontology (-)-Tomoxetine Tomoxetina Tomoxetinum atomoxetine tomoxetine CHEBI:127342 atomoxetine Beilstein:4318684 Beilstein CAS:83015-26-3 ChemIDplus CAS:83015-26-3 KEGG DRUG Drug_Central:256 DrugCentral PMID:15338851 Europe PMC PMID:23048018 Europe PMC Reaxys:4318684 Reaxys (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine IUPAC (-)-Tomoxetine ChEBI Tomoxetina DrugBank Tomoxetinum DrugBank atomoxetine KEGG_DRUG tomoxetine DrugBank 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. vitamin a http://langual.org MetaCyc:Vitamin-A Wikipedia:Vitamin_A http://www.langual.org/langual_thesaurus.asp?termid=B3750 chebi_ontology vitamin A vitamer vitamin A vitamers vitamin-A vitamins A CHEBI:12777 vitamin A vitamin A vitamin A vitamer ChEBI vitamin A vitamers ChEBI vitamin-A ChEBI vitamins A ChEBI A disaccharide formed by a (1<->1)-glycosidic bond between two hexopyranose units. hexopyranosyl hexopyranoside chebi_ontology CHEBI:131401 hexopyranosyl hexopyranoside hexopyranosyl hexopyranoside IUPAC Any steroid substituted by a formyl group. chebi_ontology steroid aldehydes CHEBI:131565 steroid aldehyde steroid aldehydes ChEBI Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium. chebi_ontology Mycoplasma genitalium metabolites CHEBI:131604 Mycoplasma genitalium metabolite Mycoplasma genitalium metabolites ChEBI A steroid compound with a structure based on a 27-carbon (cholestane) skeleton. chebi_ontology C27-steroids CHEBI:131619 C27-steroid C27-steroids ChEBI A steroid compound with a structure based on a 19-carbon (androstane) skeleton. chebi_ontology C19-steroids CHEBI:131621 C19-steroid C19-steroids ChEBI A DNA polymerase inhibitor that interferes with the action of a DNA-directed DNA polymerase (EC 2.7.7.7). Wikipedia:DNA_polymerase chebi_ontology DNA duplicase inhibitor DNA duplicase inhibitors DNA nucleotidyltransferase (DNA-directed) inhibitor DNA nucleotidyltransferase (DNA-directed) inhibitors DNA nucleotidyltransferase inhibitor DNA nucleotidyltransferase inhibitors DNA polymerase I inhibitor DNA polymerase I inhibitors DNA polymerase II inhibitor DNA polymerase II inhibitors DNA polymerase III inhibitor DNA polymerase III inhibitors DNA polymerase alpha inhibitor DNA polymerase alpha inhibitors DNA polymerase beta inhibitor DNA polymerase beta inhibitors DNA polymerase gamma inhibitor DNA polymerase gamma inhibitors DNA polymerase inhibitor DNA polymerase inhibitors DNA replicase inhibitor DNA replicase inhibitors DNA-dependent DNA polymerase inhibitor DNA-dependent DNA polymerase inhibitors DNA-directed DNA polymerase (EC 2.7.7.7) inhibitor DNA-directed DNA polymerase (EC 2.7.7.7) inhibitors EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitors EC 2.7.7.7 inhibitor EC 2.7.7.7 inhibitors Klenow fragment inhibitor Klenow fragment inhibitors Taq DNA polymerase inhibitor Taq DNA polymerase inhibitors Taq Pol I inhibitor Taq Pol I inhibitors Tca DNA polymerase inhibitor Tca DNA polymerase inhibitors deoxynucleate polymerase inhibitor deoxynucleate polymerase inhibitors deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitor deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitors deoxyribonucleate nucleotidyltransferase inhibitor deoxyribonucleate nucleotidyltransferase inhibitors deoxyribonucleic acid duplicase inhibitor deoxyribonucleic acid duplicase inhibitors deoxyribonucleic acid polymerase inhibitor deoxyribonucleic acid polymerase inhibitors deoxyribonucleic duplicase inhibitor deoxyribonucleic duplicase inhibitors deoxyribonucleic polymerase I inhibitor deoxyribonucleic polymerase I inhibitors deoxyribonucleic polymerase inhibitor deoxyribonucleic polymerase inhibitors duplicase inhibitor duplicase inhibitors sequenase inhibitor sequenase inhibitors CHEBI:131699 EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor DNA duplicase inhibitor ChEBI DNA duplicase inhibitors ChEBI DNA nucleotidyltransferase (DNA-directed) inhibitor ChEBI DNA nucleotidyltransferase (DNA-directed) inhibitors ChEBI DNA nucleotidyltransferase inhibitor ChEBI DNA nucleotidyltransferase inhibitors ChEBI DNA polymerase I inhibitor ChEBI DNA polymerase I inhibitors ChEBI DNA polymerase II inhibitor ChEBI DNA polymerase II inhibitors ChEBI DNA polymerase III inhibitor ChEBI DNA polymerase III inhibitors ChEBI DNA polymerase alpha inhibitor ChEBI DNA polymerase alpha inhibitors ChEBI DNA polymerase beta inhibitor ChEBI DNA polymerase beta inhibitors ChEBI DNA polymerase gamma inhibitor ChEBI DNA polymerase gamma inhibitors ChEBI DNA polymerase inhibitor ChEBI DNA polymerase inhibitors ChEBI DNA replicase inhibitor ChEBI DNA replicase inhibitors ChEBI DNA-dependent DNA polymerase inhibitor ChEBI DNA-dependent DNA polymerase inhibitors ChEBI DNA-directed DNA polymerase (EC 2.7.7.7) inhibitor ChEBI DNA-directed DNA polymerase (EC 2.7.7.7) inhibitors ChEBI EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitors ChEBI EC 2.7.7.7 inhibitor ChEBI EC 2.7.7.7 inhibitors ChEBI Klenow fragment inhibitor ChEBI Klenow fragment inhibitors ChEBI Taq DNA polymerase inhibitor ChEBI Taq DNA polymerase inhibitors ChEBI Taq Pol I inhibitor ChEBI Taq Pol I inhibitors ChEBI Tca DNA polymerase inhibitor ChEBI Tca DNA polymerase inhibitors ChEBI deoxynucleate polymerase inhibitor ChEBI deoxynucleate polymerase inhibitors ChEBI deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitor ChEBI deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitors ChEBI deoxyribonucleate nucleotidyltransferase inhibitor ChEBI deoxyribonucleate nucleotidyltransferase inhibitors ChEBI deoxyribonucleic acid duplicase inhibitor ChEBI deoxyribonucleic acid duplicase inhibitors ChEBI deoxyribonucleic acid polymerase inhibitor ChEBI deoxyribonucleic acid polymerase inhibitors ChEBI deoxyribonucleic duplicase inhibitor ChEBI deoxyribonucleic duplicase inhibitors ChEBI deoxyribonucleic polymerase I inhibitor ChEBI deoxyribonucleic polymerase I inhibitors ChEBI deoxyribonucleic polymerase inhibitor ChEBI deoxyribonucleic polymerase inhibitors ChEBI duplicase inhibitor ChEBI duplicase inhibitors ChEBI sequenase inhibitor ChEBI sequenase inhibitors ChEBI A EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of channel-conductance-controlling ATPase (EC 3.6.3.49, also known as cystic fibrosis conductance regulator, CFCR). CHEBI:131771 Wikipedia:Cystic_fibrosis_transmembrane_conductance_regulator chebi_ontology ATP phosphohydrolase (channel-conductance-controlling) inhibitor ATP phosphohydrolase (channel-conductance-controlling) inhibitors CFTR inhibitor CFTR inhibitors EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitors EC 3.6.3.49 inhibitor EC 3.6.3.49 inhibitors channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitor channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitors channel-conductance-controlling ATPase inhibitor channel-conductance-controlling ATPase inhibitors cystic fibrosis conductance regulator inhibitor cystic fibrosis conductance regulator inhibitors cystic fibrosis transmembrane conductance regulator inhibitor cystic fibrosis transmembrane conductance regulator inhibitors cystic-fibrosis membrane-conductance-regulating protein inhibitor cystic-fibrosis membrane-conductance-regulating protein inhibitors CHEBI:131770 EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor ATP phosphohydrolase (channel-conductance-controlling) inhibitor ChEBI ATP phosphohydrolase (channel-conductance-controlling) inhibitors ChEBI CFTR inhibitor ChEBI CFTR inhibitors ChEBI EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitors ChEBI EC 3.6.3.49 inhibitor ChEBI EC 3.6.3.49 inhibitors ChEBI channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitor ChEBI channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitors ChEBI channel-conductance-controlling ATPase inhibitor ChEBI channel-conductance-controlling ATPase inhibitors ChEBI cystic fibrosis conductance regulator inhibitor ChEBI cystic fibrosis conductance regulator inhibitors ChEBI cystic fibrosis transmembrane conductance regulator inhibitor ChEBI cystic fibrosis transmembrane conductance regulator inhibitors ChEBI cystic-fibrosis membrane-conductance-regulating protein inhibitor ChEBI cystic-fibrosis membrane-conductance-regulating protein inhibitors ChEBI An organosulfonate oxoanion obtained by deprotonation of the N-sulfo group of any sulfamic acid; major species at pH 7.3. -1 HNO3SR 95.079 94.96771 S([O-])(=O)(=O)N* chebi_ontology a sulfamate CHEBI:131822 sulfamate a sulfamate UniProt An unsaturated fatty acid anion obtained by the deprotonation of the carboxy group of any octadecanoid. chebi_ontology anionic octadecanoid anionic octadecanoids octadecanoid anions CHEBI:131860 octadecanoid anion anionic octadecanoid ChEBI anionic octadecanoids ChEBI octadecanoid anions ChEBI An octadecanoid anion anion obtained by the deprotonation of the carboxy group of any hydroperoxyoctadecadienoic acid. chebi_ontology HPODE anion HPODE anions hydroperoxyoctadecadienoate hydroperoxyoctadecadienoates CHEBI:131862 HPODE(1-) HPODE anion ChEBI HPODE anions ChEBI hydroperoxyoctadecadienoate ChEBI hydroperoxyoctadecadienoates SUBMITTER Any polyunsaturated fatty acid anion carrying one or more hydroxy substituents. -1 CHO3R 61.017 60.99257 O*C([O-])=O chebi_ontology a hydroxy polyunsaturated fatty acid hydroxy PUFA hydroxy polyunsaturated fatty acid anions CHEBI:131871 hydroxy polyunsaturated fatty acid anion a hydroxy polyunsaturated fatty acid UniProt hydroxy PUFA SUBMITTER hydroxy polyunsaturated fatty acid anions ChEBI A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. -1 C15H18N3O4 InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m1/s1 NUPJIGQFXCQJBK-OAHLLOKOSA-M 304.322 304.13028 C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate chebi_ontology 2-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate CHEBI:131899 (R)-imazamox(1-) 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate IUPAC 2-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate ChEBI 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate ChEBI A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens. chebi_ontology dicarboxylic acids and derivatives CHEBI:131927 dicarboxylic acids and O-substituted derivatives dicarboxylic acids and derivatives ChEBI An N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. 0 C11H11N5O6S2 InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19) LOQQVLXUKHKNIA-UHFFFAOYSA-N 373.368 373.01508 S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O AGR:IND21975725 AGR:IND21983041 AGR:IND21984069 AGR:IND23256565 AGR:IND44616493 AGR:IND88022327 AGR:IND89001613 AGR:IND91008589 CAS:79277-67-1 PPDB:972 Pesticides:thifensulfuron 3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylic acid chebi_ontology 3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylic acid thiameturon thifensulfuron acid CHEBI:132053 thifensulfuron AGR:IND21975725 Europe PMC AGR:IND21983041 Europe PMC AGR:IND21984069 Europe PMC AGR:IND23256565 Europe PMC AGR:IND44616493 Europe PMC AGR:IND88022327 Europe PMC AGR:IND89001613 Europe PMC AGR:IND91008589 Europe PMC CAS:79277-67-1 Alan Wood's Pesticides CAS:79277-67-1 ChemIDplus Pesticides:thifensulfuron Alan Wood's Pesticides 3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylic acid IUPAC 3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylic acid Alan_Wood's_Pesticides thiameturon Alan_Wood's_Pesticides thifensulfuron acid ChEBI Any member of the class of benzoquinones that is 1,4-benzoquinone or its C-substituted derivatives. 0 C6O2R4 104.063 103.98983 O=C1C(*)=C(*)C(=O)C(*)=C1* chebi_ontology a quinone p-benzoquinones para-benzoquinones CHEBI:132124 1,4-benzoquinones a quinone UniProt p-benzoquinones ChEBI para-benzoquinones ChEBI Any quinone in which one or more of the carbons making up the quinone moiety is substituted by a hydroxy group. chebi_ontology hydroxyquinones CHEBI:132130 hydroxyquinone hydroxyquinones ChEBI A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring. chebi_ontology CHEBI:132142 1,4-naphthoquinones 1,4-naphthoquinones Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group. Wikipedia:Hydroxynaphthoquinone chebi_ontology hydroxynaphthoquinones CHEBI:132155 hydroxynaphthoquinone hydroxynaphthoquinones ChEBI Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group. chebi_ontology hydroxy-1,4-naphthoquinones CHEBI:132157 hydroxy-1,4-naphthoquinone hydroxy-1,4-naphthoquinones ChEBI A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. +1 C4H12N InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1 HPNMFZURTQLUMO-UHFFFAOYSA-O 74.145 74.09643 CC[NH2+]CC N-ethylethanaminium chebi_ontology CHEBI:132181 diethylammonium N-ethylethanaminium IUPAC A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group. 0 C9H13N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N 135.207 135.10480 C=1(C=CC=CC1)CC(C)N 1-phenylpropan-2-amine chebi_ontology CHEBI:132233 1-phenylpropan-2-amine 1-phenylpropan-2-amine IUPAC An organic cation obtained by protonation of the secondary amino function of phenylephrine. +1 C9H14NO2 InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 SONNWYBIRXJNDC-VIFPVBQESA-O 168.213 168.10191 C=1C(=CC=CC1[C@H](C[NH2+]C)O)O (2R)-2-hydroxy-2-(3-hydroxyphenyl)-N-methylethan-1-aminium chebi_ontology phenylephrine cation CHEBI:132294 phenylephrine(1+) (2R)-2-hydroxy-2-(3-hydroxyphenyl)-N-methylethan-1-aminium IUPAC phenylephrine cation ChEBI An organic cation obtained by protonation of the secondary amino function of methamphetamine. +1 C10H16N InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-O 150.241 150.12773 C=1(C[C@@H]([NH2+]C)C)C=CC=CC1 (2S)-N-methyl-1-phenylpropan-2-aminium chebi_ontology methamphetamine cation CHEBI:132297 methamphetamine(1+) (2S)-N-methyl-1-phenylpropan-2-aminium IUPAC methamphetamine cation ChEBI A perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. 0 C4HF9O3S InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) JGTNAGYHADQMCM-UHFFFAOYSA-N 300.101 299.95027 C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F CAS:375-73-5 PMID:16433328 PMID:17917760 PMID:19059455 PMID:19429410 PMID:20451658 PMID:23441933 PMID:24238775 PMID:25268321 PMID:26360456 PMID:26610298 PMID:26780052 PMID:26889942 Patent:WO2011093371 Reaxys:1813588 Wikipedia:Perfluorobutanesulfonic_acid nonafluorobutane-1-sulfonic acid chebi_ontology 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid 1-perfluorobutanesulfonic acid FC-98 PFBS nonafluoro-1-butanesulfonic acid nonafluorobutanesulfonic acid perfluorobutane-1-sulfonic acid CHEBI:132446 perfluorobutanesulfonic acid CAS:375-73-5 ChemIDplus PMID:16433328 Europe PMC PMID:17917760 Europe PMC PMID:19059455 Europe PMC PMID:19429410 Europe PMC PMID:20451658 Europe PMC PMID:23441933 Europe PMC PMID:24238775 Europe PMC PMID:25268321 Europe PMC PMID:26360456 Europe PMC PMID:26610298 Europe PMC PMID:26780052 Europe PMC PMID:26889942 Europe PMC Reaxys:1813588 Reaxys nonafluorobutane-1-sulfonic acid IUPAC 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid ChemIDplus 1-perfluorobutanesulfonic acid ChemIDplus FC-98 ChEBI PFBS ChEBI nonafluoro-1-butanesulfonic acid ChemIDplus nonafluorobutanesulfonic acid ChemIDplus perfluorobutane-1-sulfonic acid ChEBI An organosulfonic acid in which the sulfo group is directly attached to a perfluoroalkyl group. chebi_ontology perfluoroalkanesulfonic acids perfluoroalkylsulfonic acid perfluoroalkylsulfonic acids CHEBI:132447 perfluoroalkanesulfonic acid perfluoroalkanesulfonic acids ChEBI perfluoroalkylsulfonic acid ChEBI perfluoroalkylsulfonic acids ChEBI A perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines. 0 C6HF13O3S InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22) QZHDEAJFRJCDMF-UHFFFAOYSA-N 400.116 399.94388 C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CAS:355-46-4 PMID:20471065 PMID:21346631 Reaxys:1813793 tridecafluorohexane-1-sulfonic acid chebi_ontology 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid perfluorohexane sulfonic acid perfluorohexane-1-sulfonic acid CHEBI:132448 perfluorohexanesulfonic acid CAS:355-46-4 ChemIDplus PMID:20471065 Europe PMC PMID:21346631 Europe PMC Reaxys:1813793 Reaxys tridecafluorohexane-1-sulfonic acid IUPAC 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid ChemIDplus perfluorohexane sulfonic acid ChemIDplus perfluorohexane-1-sulfonic acid ChemIDplus Any aromatic amide obtained by acylation of aniline. 0 C7H6NOR 120.12860 120.04494 [*]C(=O)Nc1ccccc1 KEGG:C01402 PMID:23535982 PMID:23968552 PMID:24273122 PMID:6205897 chebi_ontology N-phenyl amide N-phenyl amides an anilide CHEBI:13248 anilide PMID:23535982 Europe PMC PMID:23968552 Europe PMC PMID:24273122 Europe PMC PMID:6205897 Europe PMC N-phenyl amide ChEBI N-phenyl amides ChEBI an anilide UniProt Any polyunsaturated fatty acid containing 20 carbons and 4 double bonds. 0 C20H32O2 304.46690 304.24023 C(=O)(O)* chebi_ontology FA 20:4 free fatty acid 20:4 CHEBI:132539 fatty acid 20:4 FA 20:4 ChEBI free fatty acid 20:4 ChEBI A reagent that lightens or whitens a substrate through chemical reaction. Bleaching reactions usually involve oxidative or reductive processes that degrade colour systems. Bleaching can occur by destroying one or more of the double bonds in the conjugated chain, by cleaving the conjugated chain, or by oxidation of one of the other moieties in the conjugated chain. Their reactivity results in many bleaches having strong bactericidal, disinfecting, and sterilising properties. Wikipedia:Bleach chebi_ontology CHEBI:132717 bleaching agent A member of the class of lysophosphatidic acids obtained by hydrolytic removal of one of the two acyl groups of any phosphatidic acid. A 'closed' class. 0 C3H7O6PR2 170.058 169.99802 [C@](CO*)(O*)([H])COP(O)(=O)O chebi_ontology lysophosphatidic acids CHEBI:132742 lysophosphatidic acid lysophosphatidic acids ChEBI A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. 0 C11H11N3O2S InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) GECHUMIMRBOMGK-UHFFFAOYSA-N 249.28900 249.05720 Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 Beilstein:222065 CAS:144-83-2 DrugBank:DB00891 Drug_Central:2524 Gmelin:219135 HMDB:HMDB0015028 KEGG:D02434 LINCS:LSM-5531 PMID:11431418 PMID:17964793 PMID:6136612 PMID:6993682 PMID:7021831 Patent:GB512145 Patent:US2275354 Reaxys:222065 VSDB:1922 Wikipedia:Sulfapyridine 4-amino-N-(pyridin-2-yl)benzenesulfonamide chebi_ontology 2-(p-Aminobenzenesulphonamido)pyridine 2-Sulfanilamidopyridin 2-Sulfanilamidopyridine 2-Sulfanilylaminopyridine 2-Sulfapyridine 4-(2-Pyridinylsulfonyl)aniline 4-Amino-N,2-pyridinylbenzenesulfonamide 4-Amino-N-pyridin-2-yl-benzenesulfonamide 4-[(2-Pyridylamino)sulfonyl]aniline N(1)-2-Pyridylsulfanilamide N(1)-Pyridylsulfanilamide N-2-Pyridylsulfanilamide Solfapiridina Sulphapyridine sulfapiridina sulfapyridine sulfapyridinum CHEBI:132842 sulfapyridine Beilstein:222065 Beilstein CAS:144-83-2 ChemIDplus CAS:144-83-2 DrugBank CAS:144-83-2 KEGG DRUG Drug_Central:2524 DrugCentral Gmelin:219135 Gmelin PMID:11431418 Europe PMC PMID:17964793 ChEMBL PMID:6136612 ChEMBL PMID:6993682 ChEMBL PMID:7021831 ChEMBL Reaxys:222065 Reaxys 4-amino-N-(pyridin-2-yl)benzenesulfonamide IUPAC 2-(p-Aminobenzenesulphonamido)pyridine ChemIDplus 2-Sulfanilamidopyridin ChemIDplus 2-Sulfanilamidopyridine DrugBank 2-Sulfanilylaminopyridine DrugBank 2-Sulfapyridine DrugBank 4-(2-Pyridinylsulfonyl)aniline DrugBank 4-Amino-N,2-pyridinylbenzenesulfonamide NIST_Chemistry_WebBook 4-Amino-N-pyridin-2-yl-benzenesulfonamide ChEMBL 4-[(2-Pyridylamino)sulfonyl]aniline DrugBank N(1)-2-Pyridylsulfanilamide DrugBank N(1)-Pyridylsulfanilamide DrugBank N-2-Pyridylsulfanilamide DrugBank Solfapiridina ChemIDplus Sulphapyridine DrugBank sulfapiridina ChemIDplus sulfapyridine KEGG_DRUG sulfapyridinum ChemIDplus A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. -1 C13H17O2 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 HEFNNWSXXWATRW-UHFFFAOYSA-M 205.273 205.12340 C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C Reaxys:4784081 2-[4-(2-methylpropyl)phenyl]propanoate chebi_ontology ibuprofen ibuprofen anion CHEBI:132922 ibuprofen(1-) Reaxys:4784081 Reaxys 2-[4-(2-methylpropyl)phenyl]propanoate IUPAC ibuprofen ChEBI ibuprofen anion ChEBI An organic sodium salt that is the disodium salt of GMP. 0 C10H12N5Na2O8P InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1 PVBRXXAAPNGWGE-LGVAUZIVSA-L 407.185 407.02189 C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+] CAS:5550-12-9 PMID:1851447 PMID:22391056 PMID:4601956 Wikipedia:Disodium_guanylate disodium 5'-O-phosphonatoguanosine chebi_ontology 5'-gmp disodium salt 5-guanylic acid disodium salt E627 GMP disodium salt disodium 5'-GMP disodium GMP disodium guanosine 5'-monophosphate disodium guanosine-5'-monophosphate disodium guanylate guanosine 5'-monophosphate disodium salt guanosine 5'-phosphate disodium salt sodium guanylate CHEBI:132932 disodium 5'-guanylate CAS:5550-12-9 ChemIDplus PMID:1851447 Europe PMC PMID:22391056 Europe PMC PMID:4601956 Europe PMC disodium 5'-O-phosphonatoguanosine IUPAC 5'-gmp disodium salt ChemIDplus 5-guanylic acid disodium salt ChemIDplus E627 ChEBI GMP disodium salt ChemIDplus disodium 5'-GMP ChemIDplus disodium GMP ChemIDplus disodium guanosine 5'-monophosphate ChemIDplus disodium guanosine-5'-monophosphate ChemIDplus disodium guanylate ChemIDplus guanosine 5'-monophosphate disodium salt ChemIDplus guanosine 5'-phosphate disodium salt ChemIDplus sodium guanylate ChemIDplus An octadecenoate in which the double bond is at C-9. -1 C18H33O2 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)/p-1 ZQPPMHVWECSIRJ-UHFFFAOYSA-M 281.454 281.24860 C(=CCCCCCCCC)CCCCCCCC(=O)[O-] octadec-9-enoate chebi_ontology 9-octadecenoate C18:1, n-9(1-) Delta(9)-octadecenoate CHEBI:132944 octadec-9-enoate octadec-9-enoate IUPAC 9-octadecenoate ChEBI C18:1, n-9(1-) ChEBI Delta(9)-octadecenoate ChEBI A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of maleic acid. chebi_ontology maleate anion maleate anions maleates maleic acid anion maleic acid anions CHEBI:132951 maleate maleate anion ChEBI maleate anions ChEBI maleates ChEBI maleic acid anion ChEBI maleic acid anions ChEBI A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of oxalic acid. chebi_ontology ethanedioic acid anion ethanedioic acid anions oxalate anion oxalate anions oxalates oxalic acid anion oxalic acid anions CHEBI:132952 oxalate ethanedioic acid anion ChEBI ethanedioic acid anions ChEBI oxalate anion ChEBI oxalate anions ChEBI oxalates ChEBI oxalic acid anion ChEBI oxalic acid anions ChEBI A carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. 0 C19H20F3NO4 InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 VAIZTNZGPYBOGF-UHFFFAOYSA-N 383.362 383.13444 C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F PPDB:323 butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate chebi_ontology CHEBI:132963 butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate IUPAC A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. 0 C19H20F3NO4 InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1 VAIZTNZGPYBOGF-CYBMUJFWSA-N 383.362 383.13444 C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F AGR:IND601311742 CAS:79241-46-6 PMID:21487707 PMID:23387923 PMID:25149239 PMID:26147883 PMID:26628016 PMID:26735732 PMID:27157530 PMID:27378613 PPDB:324 Pesticides:fluazifop-p-butyl Reaxys:8346184 butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate chebi_ontology Fusilade II butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate CHEBI:132964 fluazifop-P-butyl AGR:IND601311742 Europe PMC CAS:79241-46-6 Alan Wood's Pesticides CAS:79241-46-6 ChemIDplus PMID:21487707 Europe PMC PMID:23387923 Europe PMC PMID:25149239 Europe PMC PMID:26147883 Europe PMC PMID:26628016 Europe PMC PMID:26735732 Europe PMC PMID:27157530 Europe PMC PMID:27378613 Europe PMC Pesticides:fluazifop-p-butyl Alan Wood's Pesticides Reaxys:8346184 Reaxys butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate IUPAC Fusilade II ChEBI butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate Alan_Wood's_Pesticides butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate Alan_Wood's_Pesticides A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. 0 C19H20F3NO4 InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1 VAIZTNZGPYBOGF-ZDUSSCGKSA-N 383.362 383.13444 C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F PMID:21487707 PMID:26735732 butyl (2S)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate chebi_ontology butyl (2S)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate butyl (S)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate CHEBI:132965 (S)-fluazifop-butyl PMID:21487707 Europe PMC PMID:26735732 Europe PMC butyl (2S)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate IUPAC butyl (2S)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate ChEBI butyl (S)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate ChEBI A drug that makes increases the sensitivity of tumour cells to radiation therapy. PMID:12520460 Wikipedia:Radiosensitizer chebi_ontology radiosensitiser radiosensitisers radiosensitising agent radiosensitising agents radiosensitizer radiosensitizers radiosensitizing agents CHEBI:132992 radiosensitizing agent PMID:12520460 Europe PMC radiosensitiser ChEBI radiosensitisers ChEBI radiosensitising agent ChEBI radiosensitising agents ChEBI radiosensitizer ChEBI radiosensitizers ChEBI radiosensitizing agents ChEBI Any organic heteroolycyclic compound whose skeleton two ortho-fused chromene rings, and their derivatives. chebi_ontology chromenochromenes CHEBI:133135 chromenochromene chromenochromenes ChEBI A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. -1 C15H18N3O4 InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m0/s1 NUPJIGQFXCQJBK-HNNXBMFYSA-M 304.322 304.13028 C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate chebi_ontology (S)-imazamox anion 2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid CHEBI:133193 (S)-imazamox(1-) 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate IUPAC (S)-imazamox anion ChEBI 2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate ChEBI 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid IUPAC A fatty aldehyde in which there is no carbon-carbon unsaturation. 0 CHOR 29.018 29.00274 *C([H])=O PMID:14564727 PMID:17805609 PMID:4531008 chebi_ontology a saturated fatty aldehyde saturated fatty aldehydes CHEBI:133249 saturated fatty aldehyde PMID:14564727 Europe PMC PMID:17805609 Europe PMC PMID:4531008 Europe PMC a saturated fatty aldehyde UniProt saturated fatty aldehydes ChEBI A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid that contains no carbon-carbon double bonds. -2 C2O4R 88.019 87.97966 [O-]C(*C([O-])=O)=O chebi_ontology a saturated dicarboxylic acid saturated dicarboxylate(2-) CHEBI:133291 saturated dicarboxylic acid dianion(2-) a saturated dicarboxylic acid UniProt saturated dicarboxylate(2-) SUBMITTER An inorganic oxide that is an oxide of any metal. chebi_ontology metal oxides CHEBI:133331 metal oxide metal oxides ChEBI An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N 146.188 146.10553 [O-]C([C@H](CCCCN)[NH3+])=O (2S)-6-amino-2-azaniumylhexanoate chebi_ontology L-lysine Lys lysine zwitterion CHEBI:133538 L-lysine zwitterion (2S)-6-amino-2-azaniumylhexanoate IUPAC L-lysine ChEBI Lys ChEBI lysine zwitterion ChEBI An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). -1 C3H7NO5P InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1 XDDAORKBJWWYJS-UHFFFAOYSA-M 168.065 168.00673 O=C([O-])C[NH2+]CP(=O)(O)[O-] chebi_ontology glyphosate CHEBI:133673 glyphosate(1-) glyphosate UniProt A nitroalkane in which the nitro group is attached to a terminal carbon. Major microspecies at pH 7.3. 0 CH2NO2R 60.032 60.00855 C([N+]([O-])=O)* MetaCyc:Nitroalkanes PMID:1710166 PMID:26506056 PMID:7762004 chebi_ontology a primary nitroalkane CHEBI:133972 primary nitroalkane MetaCyc:Nitroalkanes SUBMITTER PMID:1710166 Europe PMC PMID:26506056 Europe PMC PMID:7762004 Europe PMC a primary nitroalkane UniProt Any polyunsaturated fatty acid anion carrying one or more hydroperoxy substituents. -1 CHO4R 77.016 76.98748 *(C([O-])=O)OO chebi_ontology a hydroperoxy polyunsaturated fatty acid hydroperoxy polyunsaturated fatty acid anions hydroperoxy-polyunsaturated fatty acid anion hydroperoxy-polyunsaturated fatty acid anions CHEBI:134019 hydroperoxy polyunsaturated fatty acid anion a hydroperoxy polyunsaturated fatty acid UniProt hydroperoxy polyunsaturated fatty acid anions ChEBI hydroperoxy-polyunsaturated fatty acid anion ChEBI hydroperoxy-polyunsaturated fatty acid anions ChEBI An organochlorine compound derived from methane, ethane or propane that contains atoms of carbon, chlorine, and fluorine only. They are nontoxic, nonflammable chemicals used in aerosol sprays and as refrigerants. Being ozone depletion agents, their manufacture and use is being phased out under the Montreal Protocol. Wikipedia:Chlorofluorocarbon chebi_ontology CFC CFCs chlorofluorocarbons CHEBI:134024 chlorofluorocarbon CFC ChEBI CFCs ChEBI chlorofluorocarbons ChEBI An organochlorine compound derived from methane, ethane or propane that contains atoms of hydrogen, chlorine, fluorine, and carbon only. chebi_ontology HCFC HCFCs hydro-chlorofluorocarbon hydro-chlorofluorocarbons hydrochlorofluorocarbons CHEBI:134040 hydrochlorofluorocarbon HCFC ChEBI HCFCs ChEBI hydro-chlorofluorocarbon ChEBI hydro-chlorofluorocarbons ChEBI hydrochlorofluorocarbons ChEBI Any member of the class of ureas in which at least one of the nitrogens of the urea moiety is substituted by a phenyl or substituted phenyl group. chebi_ontology CHEBI:134043 phenylureas An oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic. 0 C4H4O2 InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H KVGZZAHHUNAVKZ-UHFFFAOYSA-N 84.074 84.02113 C1=COC=CO1 CAS:290-67-5 Wikipedia:1,4-Dioxin 1,4-dioxine chebi_ontology 1,4-dioxin dioxin p-dioxin CHEBI:134044 1,4-dioxine CAS:290-67-5 ChemIDplus CAS:290-67-5 NIST Chemistry WebBook 1,4-dioxine IUPAC 1,4-dioxin ChemIDplus dioxin ChEBI p-dioxin ChemIDplus Organochlorine compounds that are polychlorinated dibenzodioxines and structurally related entities that are persistant organic pollutants. These include polychlorinated dibenzofurans as well as polychlorinated and polybrominated biphenyls They vary widely in their toxicity, but their toxic mode of action is through the aryl hydrocarbon receptor. Wikipedia:Dioxins_and_dioxin-like_compounds chebi_ontology DLCs PCDDs and related compounds dioxins and dioxin-like compounds polychlorinated dibenzodioxins and related compounds CHEBI:134045 polychlorinated dibenzodioxines and related compounds DLCs ChEBI PCDDs and related compounds ChEBI dioxins and dioxin-like compounds ChEBI polychlorinated dibenzodioxins and related compounds ChEBI A member of the class of benzofurans that is benzofuran in which two or more of the hydrogens have reen replaced by chlorines. PMID:24279584 PMID:25754105 PMID:27043380 PMID:27555483 PMID:27776226 PMID:27776233 Wikipedia:Polychlorinated_dibenzofurans chebi_ontology PCDF PCDFs polychlorinated dibenzofurans CHEBI:134046 polychlorinated dibenzofuran PMID:24279584 Europe PMC PMID:25754105 Europe PMC PMID:27043380 Europe PMC PMID:27555483 Europe PMC PMID:27776226 Europe PMC PMID:27776233 Europe PMC PCDF ChEBI PCDFs ChEBI polychlorinated dibenzofurans ChEBI A bromoarene that consists of a biphenyl skeleton substituted by one or more bromo groups. chebi_ontology bromobiphenyls CHEBI:134047 bromobiphenyl bromobiphenyls ChEBI A biphenyl compound containing between 2 and 10 bromine atoms attached to the two benzene rings. Wikipedia:Polybrominated_biphenyl chebi_ontology PBB PBBs polybrominated biphenyl polybrominated biphenyls polybromobiphenyls CHEBI:134049 polybromobiphenyl PBB ChEBI PBBs ChEBI polybrominated biphenyl ChEBI polybrominated biphenyls ChEBI polybromobiphenyls ChEBI A polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. 0 C12H4Br6 InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H HMBBJSKXDBUNNT-UHFFFAOYSA-N 627.582 621.54133 C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br CAS:59080-40-9 PMID:15099731 PMID:18255122 PMID:19034893 PMID:23721586 PMID:27474862 PMID:27521000 Reaxys:1991358 2,2',4,4',5,5'-hexabromo[biphenyl] chebi_ontology 2,2'4,4',5,5'-hexabromo-1,1'-biphenyl 2,4,5,2',4',5'-hexabromobiphenyl PBB 153 PBB-153 PBB153 CHEBI:134050 2,2',4,4',5,5'-hexabromobiphenyl CAS:59080-40-9 ChemIDplus CAS:59080-40-9 NIST Chemistry WebBook PMID:15099731 Europe PMC PMID:18255122 Europe PMC PMID:19034893 Europe PMC PMID:23721586 Europe PMC PMID:27474862 Europe PMC PMID:27521000 Europe PMC Reaxys:1991358 Reaxys 2,2',4,4',5,5'-hexabromo[biphenyl] IUPAC 2,2'4,4',5,5'-hexabromo-1,1'-biphenyl ChemIDplus 2,4,5,2',4',5'-hexabromobiphenyl ChemIDplus PBB 153 ChemIDplus PBB-153 ChEBI PBB153 ChEBI A bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. 0 C12H18Br6 InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2 DEIGXXQKDWULML-UHFFFAOYSA-N 641.693 635.65088 C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br CAS:3194-55-6 PMID:26184837 PMID:26629593 PMID:26633745 PMID:26718265 PMID:26739916 PMID:26786581 PMID:26810304 PMID:26824278 PMID:26876804 PMID:26924755 PMID:26929994 PMID:27262547 PMID:27401979 PMID:27414104 PMID:27434255 PMID:27494656 PMID:27542735 PMID:27579339 PMID:27694046 PMID:27717803 PMID:27741390 PMID:27745666 PMID:27814246 PMID:27830419 PMID:27915102 Reaxys:1911324 Wikipedia:Hexabromocyclododecane 1,2,5,6,9,10-hexabromocyclododecane chebi_ontology Cyclododecane, 1,2,5,6,9,10-hexabromo- HBCD Hexabromocyclododecane CHEBI:134063 1,2,5,6,9,10-hexabromocyclododecane CAS:3194-55-6 ChemIDplus PMID:26184837 Europe PMC PMID:26629593 Europe PMC PMID:26633745 Europe PMC PMID:26718265 Europe PMC PMID:26739916 Europe PMC PMID:26786581 Europe PMC PMID:26810304 Europe PMC PMID:26824278 Europe PMC PMID:26876804 Europe PMC PMID:26924755 Europe PMC PMID:26929994 Europe PMC PMID:27262547 Europe PMC PMID:27401979 Europe PMC PMID:27414104 Europe PMC PMID:27434255 Europe PMC PMID:27494656 Europe PMC PMID:27542735 Europe PMC PMID:27579339 Europe PMC PMID:27694046 Europe PMC PMID:27717803 Europe PMC PMID:27741390 Europe PMC PMID:27745666 Europe PMC PMID:27814246 Europe PMC PMID:27830419 Europe PMC PMID:27915102 Europe PMC Reaxys:1911324 Reaxys 1,2,5,6,9,10-hexabromocyclododecane IUPAC Cyclododecane, 1,2,5,6,9,10-hexabromo- SUBMITTER HBCD SUBMITTER Hexabromocyclododecane SUBMITTER Any metal oxide in which the metallic component is copper. chebi_ontology copper oxides CHEBI:134069 copper oxide copper oxides ChEBI An organofluorine compound containing only C-F bonds (no C-H bonds) and C-C bonds but also other heteroatoms (particularly other halogens, oxygen, and sulfur). Their properties represent a blend of fluorocarbons (containing only C-F and C-C bonds) and the parent functionalised organic species. Wikipedia:Perfluorinated_compound chebi_ontology PFC PFCs perfluorinated compounds CHEBI:134091 perfluorinated compound PFC ChEBI PFCs ChEBI perfluorinated compounds ChEBI An arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. +1 C5H14AsO InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 ORLOBEXOFQEWFQ-UHFFFAOYSA-N 165.086 165.02551 [As+](CCO)(C)(C)C AGR:IND86035749 AGR:IND92025878 CAS:39895-81-3 HMDB:HMDB0032683 PMID:1580419 PMID:16746711 PMID:2363511 PMID:27277209 PMID:2953397 PMID:3288685 PMID:3349210 PMID:3435795 PMID:6642710 PMID:6719099 Reaxys:1736750 (2-hydroxyethyl)(trimethyl)arsanium chebi_ontology (2-Hydroxyethyl)trimethylarsonium CHEBI:134092 arsenocholine AGR:IND86035749 Europe PMC AGR:IND92025878 Europe PMC CAS:39895-81-3 ChemIDplus PMID:1580419 Europe PMC PMID:16746711 Europe PMC PMID:2363511 Europe PMC PMID:27277209 Europe PMC PMID:2953397 Europe PMC PMID:3288685 Europe PMC PMID:3349210 Europe PMC PMID:3435795 Europe PMC PMID:6642710 Europe PMC PMID:6719099 Europe PMC Reaxys:1736750 Reaxys (2-hydroxyethyl)(trimethyl)arsanium IUPAC (2-Hydroxyethyl)trimethylarsonium ChemIDplus An aromatic ether that is diphenyl ether carrying between 2 and 10 bromo substituents attached to the two benzene rings. PMID:11482396 PMID:12850095 PMID:15568467 PMID:17638602 PMID:17904639 PMID:19100622 PMID:19260376 PMID:20100501 PMID:20557935 PMID:24270005 Wikipedia:Polybrominated_diphenyl_ethers chebi_ontology PBDE polybrominated diphenyl ether polybrominated diphenyl ethers polybromodiphenyl ethers CHEBI:134094 polybromodiphenyl ether PMID:11482396 Europe PMC PMID:12850095 Europe PMC PMID:15568467 Europe PMC PMID:17638602 Europe PMC PMID:17904639 Europe PMC PMID:19100622 Europe PMC PMID:19260376 Europe PMC PMID:20100501 Europe PMC PMID:20557935 Europe PMC PMID:24270005 Europe PMC PBDE ChEBI polybrominated diphenyl ether ChEBI polybrominated diphenyl ethers ChEBI polybromodiphenyl ethers ChEBI Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa. Wikipedia:Volatile_organic_compound chebi_ontology VOC VOCs volatile organic compounds CHEBI:134179 volatile organic compound VOC ChEBI VOCs ChEBI volatile organic compounds ChEBI An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups. -1 CH2O3SR 94.091 93.97246 C(S([O-])(=O)=O)* CHEBI:22318 MetaCyc:Alkanesulfonates chebi_ontology alkanesulfonate oxoanions alkanesulfonates an alkanesulfonate CHEBI:134249 alkanesulfonate oxoanion alkanesulfonate oxoanions ChEBI alkanesulfonates ChEBI an alkanesulfonate UniProt Any phenol carrying an additional methoxy substituent at the ortho-position. 0 C7H4O2R4 120.106 120.02113 C1(=C(C(=C(C(=C1*)*)*)OC)O)* CHEBI:13645 MetaCyc:Guaiacols chebi_ontology 1-hydroxy-2-methoxybenzenes 2-methoxyphenol 2-methoxyphenol derivative 2-methoxyphenol derivatives 2-methoxyphenols a guaiacol catechol monomethyl ether catechol monomethyl ethers o-methoxyphenol o-methoxyphenols ortho-methoxyphenol ortho-methoxyphenols CHEBI:134251 guaiacols 1-hydroxy-2-methoxybenzenes ChEBI 2-methoxyphenol ChEBI 2-methoxyphenol derivative SUBMITTER 2-methoxyphenol derivatives ChEBI 2-methoxyphenols ChEBI a guaiacol UniProt catechol monomethyl ether ChEBI catechol monomethyl ethers ChEBI o-methoxyphenol ChEBI o-methoxyphenols ChEBI ortho-methoxyphenol ChEBI ortho-methoxyphenols ChEBI An alcohol where the hydroxy group is attached to a saturated carbon atom adjacent to a double bond (R groups may be H, organyl, etc.). 0 C3HOR5 53.040 53.00274 C(C(=C(*)*)*)(O)(*)* chebi_ontology allylic alcohols CHEBI:134361 allylic alcohol allylic alcohols ChEBI An aliphatic alcohol where the hydroxy carbon is beta to a double bond. 0 C4HOR7 65.050 65.00274 C(=C(*)*)(C(C(O)(*)*)(*)*)* chebi_ontology homoallylic alcohols CHEBI:134362 homoallylic alcohol homoallylic alcohols ChEBI An N-oxide where there are three organic groups bonded to the nitrogen atom. 0 NOR3 30.006 29.99799 *[N+](*)([O-])* Patent:EP0545208 Patent:EP0757983 Patent:EP0866058 Patent:EP1068179 Patent:US4206204 Patent:WO9950236 chebi_ontology tertiary amine oxides CHEBI:134363 tertiary amine oxide tertiary amine oxides ChEBI An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two hydrogens. 0 C3H3OR3 55.055 55.01839 C(C(=C(*)*)*)(O)([H])[H] chebi_ontology primary allylic alcohols CHEBI:134394 primary allylic alcohol primary allylic alcohols ChEBI An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to one other carbon and one hydrogen. 0 C3H2OR4 54.047 54.01056 C(C(=C(*)*)*)(O)([H])* chebi_ontology secondary allylic alcohols CHEBI:134396 secondary allylic alcohol secondary allylic alcohols ChEBI An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two other carbons (R4,R5 =/= H). 0 C3HOR5 53.040 53.00274 C(C(=C(*)*)*)(O)(*)* chebi_ontology tertiary allylic alcohols CHEBI:134397 tertiary allylic alcohol tertiary allylic alcohols ChEBI A class containing any titanium molecular entity that is an oxide of titanium. chebi_ontology titanium oxide CHEBI:134438 titanium oxides titanium oxide ChEBI A nanoparticle composed of any titanium oxide. chebi_ontology CHEBI:134441 titanium oxide nanoparticle chebi_ontology CHEBI:134688 naltrexone(1+) A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine. 0 C21H27NO InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1 USSIQXCVUWKGNF-QGZVFWFLSA-N 309.453 309.20926 CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 CAS:125-58-6 Chemspider:20904 DrugBank:DB13515 Drug_Central:4586 KEGG:D08121 PMID:20308640 PMID:21371149 PMID:25669614 PMID:27974484 PMID:29393208 PMID:29902789 PMID:31842942 PMID:32302325 PMID:32586692 PMID:32903474 PMID:33345336 PMID:33423953 Reaxys:3213668 Wikipedia:Levomethadone (6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one chebi_ontology (-)-(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone (-)-methadone (6R)-methadone (R)-(-)-methadone (R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone (R)-methadone L-6-(dimethylamino)-4,4-diphenyl-3-heptanone R-methadone l-methadone levometadona levomethadone levomethadonum CHEBI:136003 levomethadone CAS:125-58-6 ChemIDplus Drug_Central:4586 DrugCentral PMID:20308640 Europe PMC PMID:21371149 Europe PMC PMID:25669614 Europe PMC PMID:27974484 Europe PMC PMID:29393208 Europe PMC PMID:29902789 Europe PMC PMID:31842942 Europe PMC PMID:32302325 Europe PMC PMID:32586692 Europe PMC PMID:32903474 Europe PMC PMID:33345336 Europe PMC PMID:33423953 Europe PMC Reaxys:3213668 Reaxys (6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one IUPAC (-)-(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChemIDplus (-)-methadone ChemIDplus (6R)-methadone ChemIDplus (R)-(-)-methadone ChEBI (R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChemIDplus (R)-methadone ChEBI L-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChemIDplus R-methadone ChEBI l-methadone ChemIDplus levometadona WHO_MedNet levomethadone WHO_MedNet levomethadonum WHO_MedNet A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. -1 C12H17O3 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3- ZNJFBWYDHIGLCU-ARJAWSKDSA-M 209.262 209.11832 C1(C(CCC1=O)CC([O-])=O)C/C=C\CC MetaCyc:Jasmonic-Acids {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate chebi_ontology a jasmonate jasmonate anion CHEBI:136184 jasmonic acid anion {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate IUPAC a jasmonate UniProt jasmonate anion ChEBI A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent. glycols chebi_ontology Glykol CHEBI:13643 glycol glycols IUPAC Glykol ChEBI Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds. 0 CHNO2R2 59.024 59.00073 C(*)(=[N+](O)[O-])* chebi_ontology aci-nitro compounds oxime N-oxide oxime N-oxides CHEBI:136622 aci-nitro compound aci-nitro compounds ChEBI oxime N-oxide ChEBI oxime N-oxides ChEBI A prodrug that, on administration, undergoes chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active pesticide for which it is a propesticide. AGR:IND84086009 PMID:26449612 chebi_ontology pro-pesticide pro-pesticides propesticides CHEBI:136643 propesticide AGR:IND84086009 Europe PMC PMID:26449612 Europe PMC pro-pesticide ChEBI pro-pesticides ChEBI propesticides ChEBI A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active insecticide for which it is a proinsecticide. AGR:IND20386178 AGR:IND84086011 AGR:IND89021681 AGR:IND92003154 PMID:16172027 PMID:26449612 PMID:27414472 PMID:27976502 chebi_ontology pro-insecticide pro-insecticides proinsecticides CHEBI:136644 proinsecticide AGR:IND20386178 Europe PMC AGR:IND84086011 Europe PMC AGR:IND89021681 Europe PMC AGR:IND92003154 Europe PMC PMID:16172027 Europe PMC PMID:26449612 Europe PMC PMID:27414472 Europe PMC PMID:27976502 Europe PMC pro-insecticide ChEBI pro-insecticides ChEBI proinsecticides ChEBI A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide. AGR:IND43789627 PMID:12232216 PMID:26449612 PMID:27280658 chebi_ontology pro-herbicide pro-herbicides proherbicides CHEBI:136646 proherbicide AGR:IND43789627 Europe PMC PMID:12232216 Europe PMC PMID:26449612 Europe PMC PMID:27280658 Europe PMC pro-herbicide ChEBI pro-herbicides ChEBI proherbicides ChEBI An organic heterobicyclic compound whose skeleton consists of a pyrazole ring ortho-fused to a diazepine ring. chebi_ontology pyrazolooxadiazepin pyrazolooxadiazepines pyrazolooxadiazepins CHEBI:136684 pyrazolooxadiazepine pyrazolooxadiazepin ChEBI pyrazolooxadiazepines ChEBI pyrazolooxadiazepins ChEBI A tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. 0 C12H6Cl4 InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H UQMGJOKDKOLIDP-UHFFFAOYSA-N 291.98684 289.92236 Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1 Beilstein:2051251 CAS:32598-13-3 KEGG:C11057 3,3',4,4'-tetrachloro-1,1'-biphenyl chebi_ontology 3,4,3',4'-Tetra coplanar polychlorinated biphenyl 3,4,3',4'-Tetrachlorobiphenyl PCB 77 CHEBI:1367 3,3',4,4'-tetrachlorobiphenyl Beilstein:2051251 Beilstein CAS:32598-13-3 ChemIDplus CAS:32598-13-3 KEGG COMPOUND CAS:32598-13-3 NIST Chemistry WebBook 3,3',4,4'-tetrachloro-1,1'-biphenyl IUPAC 3,4,3',4'-Tetra coplanar polychlorinated biphenyl ChemIDplus 3,4,3',4'-Tetrachlorobiphenyl KEGG_COMPOUND PCB 77 KEGG_COMPOUND A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran. 0 C24H35N5O5 InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 ZXIBCJHYVWYIKI-PZJWPPBQSA-N 473.566 473.26382 C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O PMID:28338626 Reaxys:9741940 ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate chebi_ontology CHEBI:136702 ximelagatran (hydroxylamine form) PMID:28338626 Europe PMC Reaxys:9741940 Reaxys ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate IUPAC An organic group derived from any 3-oxo-Delta(4)-steroid. 0 C6H6O 94.111 94.04186 C1=C(C*)*C(CC1=O)* chebi_ontology a 3-oxo-Delta4-steroid group CHEBI:136849 3-oxo-Delta(4)-steroid group a 3-oxo-Delta4-steroid group UniProt A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent. PMID:26449612 chebi_ontology pro-agents proagent proagents CHEBI:136859 pro-agent PMID:26449612 Europe PMC pro-agents ChEBI proagent ChEBI proagents ChEBI Any steroid that has beta-configuration at position 5. chebi_ontology 5beta steroids 5beta-steroid 5beta-steroids CHEBI:136889 5beta steroid 5beta steroids ChEBI 5beta-steroid ChEBI 5beta-steroids ChEBI A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. -1 C9H7O4 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 BSYNRYMUTXBXSQ-UHFFFAOYSA-M 179.14948 179.03498 CC(=O)Oc1ccccc1C([O-])=O Beilstein:3906821 HMDB:HMDB0001879 MetaCyc:CPD-524 Reaxys:3906821 2-(acetyloxy)benzoate acetylsalicylate chebi_ontology CHEBI:13719 acetylsalicylate Beilstein:3906821 Beilstein Reaxys:3906821 Reaxys 2-(acetyloxy)benzoate IUPAC acetylsalicylate UniProt An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3. +1 H2NR2 16.023 16.01872 *[NH+](*)[H] MetaCyc:Secondary-Amines chebi_ontology a secondary amine secondary amine(1+) CHEBI:137419 secondary ammonium ion a secondary amine UniProt secondary amine(1+) ChEBI A quinoxaline pesticide that has herbicidal activity. chebi_ontology quinoxaline herbicides CHEBI:137504 quinoxaline herbicide quinoxaline herbicides ChEBI A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. 0 C17H13ClN2O4 InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1 ABOOPXYCKNFDNJ-SNVBAGLBSA-N 344.750 344.05638 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C CAS:94051-08-8 PMID:24964043 PMID:26971169 PMID:28692891 Pesticides:quizalofop-p Reaxys:8395822 (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid chebi_ontology (+)-quizalofop (+)-quizalofop-acid (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid (R)-(+)-quizalofop (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionic acid (R)-quizalofop DPX-Y 6202-31 CHEBI:137507 quizalofop-P CAS:94051-08-8 Alan Wood's Pesticides CAS:94051-08-8 ChemIDplus PMID:24964043 Europe PMC PMID:26971169 Europe PMC PMID:28692891 Europe PMC Pesticides:quizalofop-p Alan Wood's Pesticides Reaxys:8395822 Reaxys (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid IUPAC (+)-quizalofop ChEBI (+)-quizalofop-acid ChEBI (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid Alan_Wood's_Pesticides (R)-(+)-quizalofop ChemIDplus (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionic acid Alan_Wood's_Pesticides (R)-quizalofop ChEBI DPX-Y 6202-31 ChemIDplus A monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. 0 C17H13ClN2O4 InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) ABOOPXYCKNFDNJ-UHFFFAOYSA-N 344.750 344.05638 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid chebi_ontology 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid CHEBI:137509 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid IUPAC 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid ChEBI A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. 0 C17H13ClN2O4 InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m0/s1 ABOOPXYCKNFDNJ-JTQLQIEISA-N 344.750 344.05638 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid chebi_ontology (-)-quizalofop (-)-quizalofop-acid (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid CHEBI:137513 (S)-quizalofop (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid IUPAC (-)-quizalofop ChEBI (-)-quizalofop-acid ChEBI (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid ChEBI An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146). chebi_ontology 11beta-hydroxy steroid dehydrogenase inhibitor 11beta-hydroxy steroid dehydrogenase inhibitors 11beta-hydroxysteroid dehydrogenase inhibitor 11beta-hydroxysteroid dehydrogenase inhibitors 11beta-hydroxysteroid dehydrogenase type 1 inhibitor 11beta-hydroxysteroid dehydrogenase type 1 inhibitors 11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitor 11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitors EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitors EC 1.1.1.146 inhibitor EC 1.1.1.146 inhibitors beta-hydroxysteroid dehydrogenase inhibitor beta-hydroxysteroid dehydrogenase inhibitors corticosteroid 11-reductase inhibitor corticosteroid 11-reductase inhibitors corticosteroid 11beta-dehydrogenase inhibitor corticosteroid 11beta-dehydrogenase inhibitors dehydrogenase, 11beta-hydroxy steroid inhibitor dehydrogenase, 11beta-hydroxy steroid inhibitors CHEBI:137626 EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor 11beta-hydroxy steroid dehydrogenase inhibitor ChEBI 11beta-hydroxy steroid dehydrogenase inhibitors ChEBI 11beta-hydroxysteroid dehydrogenase inhibitor ChEBI 11beta-hydroxysteroid dehydrogenase inhibitors ChEBI 11beta-hydroxysteroid dehydrogenase type 1 inhibitor ChEBI 11beta-hydroxysteroid dehydrogenase type 1 inhibitors ChEBI 11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitor ChEBI 11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitors ChEBI EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitors ChEBI EC 1.1.1.146 inhibitor ChEBI EC 1.1.1.146 inhibitors ChEBI beta-hydroxysteroid dehydrogenase inhibitor ChEBI beta-hydroxysteroid dehydrogenase inhibitors ChEBI corticosteroid 11-reductase inhibitor ChEBI corticosteroid 11-reductase inhibitors ChEBI corticosteroid 11beta-dehydrogenase inhibitor ChEBI corticosteroid 11beta-dehydrogenase inhibitors ChEBI dehydrogenase, 11beta-hydroxy steroid inhibitor ChEBI dehydrogenase, 11beta-hydroxy steroid inhibitors ChEBI An ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. 0 C19H17ClN2O4 InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 OSUHJPCHFDQAIT-UHFFFAOYSA-N 372.803 372.08768 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C PPDB:582 ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate chebi_ontology ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate CHEBI:137937 ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate IUPAC ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate ChEBI An ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. 0 C19H17ClN2O4 InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1 OSUHJPCHFDQAIT-GFCCVEGCSA-N 372.803 372.08768 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C CAS:100646-51-3 PMID:17090107 PMID:17938739 PMID:24964043 PMID:26139867 PMID:26971169 PMID:27987479 PMID:28027504 PMID:28027508 PMID:28490371 PPDB:583 Pesticides:derivatives/quizalofop-p-ethyl Reaxys:13263419 Reaxys:9648298 ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate chebi_ontology (+)-quizalofop-ethyl ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate CHEBI:137938 quizalofop-P-ethyl CAS:100646-51-3 Alan Wood's Pesticides CAS:100646-51-3 ChemIDplus CAS:100646-51-3 NIST Chemistry WebBook PMID:17090107 Europe PMC PMID:17938739 Europe PMC PMID:24964043 Europe PMC PMID:26139867 Europe PMC PMID:26971169 Europe PMC PMID:27987479 Europe PMC PMID:28027504 Europe PMC PMID:28027508 Europe PMC PMID:28490371 Europe PMC Pesticides:derivatives/quizalofop-p-ethyl Alan Wood's Pesticides Reaxys:13263419 Reaxys Reaxys:9648298 Reaxys ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate IUPAC (+)-quizalofop-ethyl ChEBI ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate Alan_Wood's_Pesticides An ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has S configuration. 0 C19H17ClN2O4 InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m0/s1 OSUHJPCHFDQAIT-LBPRGKRZSA-N 372.803 372.08768 C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C PMID:22566128 ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate chebi_ontology ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate CHEBI:137939 (S)-quizalofop-ethyl PMID:22566128 Europe PMC ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate IUPAC ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate ChEBI A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. 0 C3H6Cl2 InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 YHRUOJUYPBUZOS-UHFFFAOYSA-N 112.986 111.98466 ClCCCCl AGR:IND23328194 CAS:142-28-9 PMID:14709629 PMID:28416262 PMID:9008720 Patent:EP1067105 Reaxys:505960 1,3-dichloropropane chebi_ontology 1,3-DCP CH2ClCH2CH2Cl Cl(CH2)3Cl ClCH2CH2CH2Cl trimethylene dichloride CHEBI:137978 1,3-dichloropropane AGR:IND23328194 Europe PMC CAS:142-28-9 ChemIDplus CAS:142-28-9 NIST Chemistry WebBook PMID:14709629 Europe PMC PMID:28416262 Europe PMC PMID:9008720 Europe PMC Reaxys:505960 Reaxys 1,3-dichloropropane IUPAC 1,3-dichloropropane UniProt 1,3-DCP ChEBI CH2ClCH2CH2Cl ChEBI Cl(CH2)3Cl ChEBI ClCH2CH2CH2Cl ChEBI trimethylene dichloride ChemIDplus An atom of an element that exhibits properties that are between those of metals and nonmetals, or that has a mixture of them. The term generally includes boron, silicon, germanium, arsenic, antimony, and tellurium, while carbon, aluminium, selenium, polonium, and astatine are less commonly included. Wikipedia:Metalloid chebi_ontology metalloid metalloids CHEBI:137980 metalloid atom metalloid ChEBI metalloids ChEBI An organic cation obtained by protonation of the amino group of any tertiary amino compound. +1 HNR3 15.015 15.01090 [NH+](*)(*)* chebi_ontology a tertiary amine tertiary amine(1+) tertiary ammonium ions CHEBI:137982 tertiary ammonium ion a tertiary amine UniProt tertiary amine(1+) ChEBI tertiary ammonium ions ChEBI An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. 0 C10H14N2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N 162.232 162.11570 C=1C=C(C2N(CCC2)C)C=NC1 3-(1-methylpyrrolidin-2-yl)pyridine chebi_ontology CHEBI:138000 3-(1-methylpyrrolidin-2-yl)pyridine 3-(1-methylpyrrolidin-2-yl)pyridine IUPAC A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines. 0 C12H7Br3O InChI=1S/C12H7Br3O/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H VYBFILXLBMWOLI-UHFFFAOYSA-N 406.894 403.80470 O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br CAS:147217-75-2 PMID:23959216 PMID:25463252 PMID:26791419 PMID:26809479 PMID:27836138 PMID:28013469 PMID:28167443 PMID:28293827 Reaxys:8410171 2-bromophenyl 2,4-dibromophenyl ether chebi_ontology 2,2',4-triBDE 2,2',4-tribromodiphenyl ether 2,4-dibromo-1-(2-bromophenoxy)benzene 2,4-dibromophenyl 2-bromophenyl ether 2-bromophenyl(2,4-dibromophenyl) ether BDE 17 BDE-17 PBDE 17 PBDE-17 CHEBI:138001 2-bromophenyl 2,4-dibromophenyl ether CAS:147217-75-2 ChemIDplus PMID:23959216 Europe PMC PMID:25463252 Europe PMC PMID:26791419 Europe PMC PMID:26809479 Europe PMC PMID:27836138 Europe PMC PMID:28013469 Europe PMC PMID:28167443 Europe PMC PMID:28293827 Europe PMC Reaxys:8410171 Reaxys 2-bromophenyl 2,4-dibromophenyl ether IUPAC 2,2',4-triBDE ChEBI 2,2',4-tribromodiphenyl ether ChemIDplus 2,4-dibromo-1-(2-bromophenoxy)benzene ChemIDplus 2,4-dibromophenyl 2-bromophenyl ether ChemIDplus 2-bromophenyl(2,4-dibromophenyl) ether ChemIDplus BDE 17 ChEBI BDE-17 ChEBI PBDE 17 ChemIDplus PBDE-17 ChEBI Any compound that can disrupt the functions of the endocrine (hormone) system PMID:27929035 PMID:28356401 PMID:28526231 Wikipedia:Endocrine_disruptor chebi_ontology endocrine disrupting chemical endocrine disrupting chemicals endocrine disrupting compound endocrine disrupting compounds endocrine disruptors endocrine-disrupting chemical endocrine-disrupting chemicals hormonally active agent hormonally active agents CHEBI:138015 endocrine disruptor PMID:27929035 Europe PMC PMID:28356401 Europe PMC PMID:28526231 Europe PMC endocrine disrupting chemical ChEBI endocrine disrupting chemicals ChEBI endocrine disrupting compound ChEBI endocrine disrupting compounds ChEBI endocrine disruptors ChEBI endocrine-disrupting chemical ChEBI endocrine-disrupting chemicals ChEBI hormonally active agent ChEBI hormonally active agents ChEBI A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines. 0 C12H7Br3O InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H UPNBETHEXPIWQX-UHFFFAOYSA-N 406.894 403.80470 O(C=1C=CC(=CC1Br)Br)C=2C=CC(=CC2)Br CAS:41318-75-6 PMID:22266365 PMID:24191540 PMID:24191731 PMID:26743650 PMID:27573363 PMID:28293827 PMID:28436496 PMID:28557710 Reaxys:2530803 4-bromophenyl 2,4-dibromophenyl ether chebi_ontology 2,4,4'-triBDE 2,4,4'-tribrominated diphenyl ether 2,4,4'-tribromodiphenyl ether 2,4-dibromo-1-(4-bromophenoxy)benzene BDE-28 BDE28 PBDE 28 PBDE-28 tribromodiphenyl ether 28 CHEBI:138036 4-bromophenyl 2,4-dibromophenyl ether CAS:41318-75-6 ChemIDplus CAS:41318-75-6 NIST Chemistry WebBook PMID:22266365 Europe PMC PMID:24191540 Europe PMC PMID:24191731 Europe PMC PMID:26743650 Europe PMC PMID:27573363 Europe PMC PMID:28293827 Europe PMC PMID:28436496 Europe PMC PMID:28557710 Europe PMC Reaxys:2530803 Reaxys 4-bromophenyl 2,4-dibromophenyl ether IUPAC 2,4,4'-triBDE ChEBI 2,4,4'-tribrominated diphenyl ether ChEBI 2,4,4'-tribromodiphenyl ether ChemIDplus 2,4-dibromo-1-(4-bromophenoxy)benzene ChEBI BDE-28 ChemIDplus BDE28 ChEBI PBDE 28 ChemIDplus PBDE-28 ChEBI tribromodiphenyl ether 28 ChemIDplus A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines. 0 C12H6Br4O InChI=1S/C12H6Br4O/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H DHUMTYRHKMCVAG-UHFFFAOYSA-N 485.790 481.71522 O(C=1C=CC(=CC1Br)Br)C=2C=CC(=C(C2)Br)Br CAS:189084-61-5 PMID:24290225 PMID:26194239 PMID:26942685 PMID:28013469 PMID:28293827 Reaxys:8417297 1,2-dibromo-4-(2,4-dibromophenoxy)benzene chebi_ontology 2,3',4,4'-tetra-BDE 2,3',4,4'-tetrabromodiphenyl ether 2,4,3',4`-tetrabromodiphenyl ether 2,4-dibromo-1-(3,4-dibromophenoxy)benzene BDE 66 BDE-66 PBDE 66 PBDE-66 CHEBI:138038 2,4-dibromophenyl 3,4-dibromophenyl ether CAS:189084-61-5 ChemIDplus CAS:189084-61-5 NIST Chemistry WebBook PMID:24290225 Europe PMC PMID:26194239 Europe PMC PMID:26942685 Europe PMC PMID:28013469 Europe PMC PMID:28293827 Europe PMC Reaxys:8417297 Reaxys 1,2-dibromo-4-(2,4-dibromophenoxy)benzene IUPAC 2,3',4,4'-tetra-BDE ChEBI 2,3',4,4'-tetrabromodiphenyl ether ChemIDplus 2,4,3',4`-tetrabromodiphenyl ether ChEBI 2,4-dibromo-1-(3,4-dibromophenoxy)benzene ChEBI BDE 66 ChEBI BDE-66 ChEBI PBDE 66 ChEBI PBDE-66 ChEBI A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines. 0 C12H5Br5O InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H DMLQSUZPTTUUDP-UHFFFAOYSA-N 564.686 559.62573 O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br CAS:182346-21-0 HMDB:HMDB0037516 PMID:18762292 PMID:21772022 PMID:26785211 PMID:26942685 PMID:28013469 Reaxys:7538430 2,4-dibromophenyl 2,3,4-tribromophenyl ether chebi_ontology 1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene 2,2',3,4,4'-penta-BDE 2,2',3,4,4'-pentabromodiphenyl ether BDE 85 BDE-85 PBDE 85 PBDE-85 CHEBI:138064 2,4-dibromophenyl 2,3,4-tribromophenyl ether CAS:182346-21-0 ChemIDplus PMID:18762292 Europe PMC PMID:21772022 Europe PMC PMID:26785211 Europe PMC PMID:26942685 Europe PMC PMID:28013469 Europe PMC Reaxys:7538430 Reaxys 2,4-dibromophenyl 2,3,4-tribromophenyl ether IUPAC 1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene ChEBI 2,2',3,4,4'-penta-BDE ChEBI 2,2',3,4,4'-pentabromodiphenyl ether ChemIDplus BDE 85 ChemIDplus BDE-85 ChEBI PBDE 85 ChemIDplus PBDE-85 ChEBI A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines. 0 C12H5Br5O InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H NSKIRYMHNFTRLR-UHFFFAOYSA-N 564.686 559.62573 O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br CAS:189084-64-8 HMDB:HMDB0037516 PMID:16507514 PMID:21390402 PMID:22884212 PMID:23302053 PMID:25629761 PMID:26906616 PMID:27068391 PMID:27234317 PMID:28395225 PMID:28557710 Reaxys:8152285 2,4-dibromophenyl 2,4,6-tribromophenyl ether chebi_ontology 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene 2,2',4,4',6-brominated diphenyl ether BDE 100 BDE-100 BDE100 PBDE 100 PBDE-100 PBDE100 pentabrominated diphenyl ether 100 CHEBI:138065 2,4-dibromophenyl 2,4,6-tribromophenyl ether CAS:189084-64-8 ChemIDplus PMID:16507514 Europe PMC PMID:21390402 Europe PMC PMID:22884212 Europe PMC PMID:23302053 Europe PMC PMID:25629761 Europe PMC PMID:26906616 Europe PMC PMID:27068391 Europe PMC PMID:27234317 Europe PMC PMID:28395225 Europe PMC PMID:28557710 Europe PMC Reaxys:8152285 Reaxys 2,4-dibromophenyl 2,4,6-tribromophenyl ether IUPAC 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene ChemIDplus 2,2',4,4',6-brominated diphenyl ether ChemIDplus BDE 100 ChemIDplus BDE-100 ChemIDplus BDE100 ChEBI PBDE 100 ChemIDplus PBDE-100 ChEBI PBDE100 ChEBI pentabrominated diphenyl ether 100 ChemIDplus A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. 0 C8H2F17NO2S InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) RRRXPPIDPYTNJG-UHFFFAOYSA-N 499.146 498.95348 C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F CAS:754-91-6 PMID:16720684 PMID:16786681 PMID:17295423 PMID:17384769 PMID:18007991 PMID:20951402 PMID:25222623 PMID:26053759 PMID:27239709 PMID:27276029 PMID:28092384 PMID:28350446 Reaxys:1813858 Wikipedia:Perfluorooctanesulfonamide 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide chebi_ontology PFOSA heptadecafluorooctanesulphonamide perfluoroctylsulfonamide perfluorooctane sulfonamide perfluorooctanesulfonic acid amide CHEBI:138089 perfluorooctanesulfonamide CAS:754-91-6 ChemIDplus PMID:16720684 Europe PMC PMID:16786681 Europe PMC PMID:17295423 Europe PMC PMID:17384769 Europe PMC PMID:18007991 Europe PMC PMID:20951402 Europe PMC PMID:25222623 Europe PMC PMID:26053759 Europe PMC PMID:27239709 Europe PMC PMID:27276029 Europe PMC PMID:28092384 Europe PMC PMID:28350446 Europe PMC Reaxys:1813858 Reaxys 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide IUPAC PFOSA ChEBI heptadecafluorooctanesulphonamide ChemIDplus perfluoroctylsulfonamide ChemIDplus perfluorooctane sulfonamide ChEBI perfluorooctanesulfonic acid amide ChemIDplus A Bronsted acid derived from one or more inorganic compounds. Inorganic acids (also known as mineral acids) form hydrons and conjugate base ions when dissolved in water. Wikipedia:Mineral_acid chebi_ontology inorganic acids mineral acid mineral acids CHEBI:138103 inorganic acid inorganic acids ChEBI mineral acid ChEBI mineral acids ChEBI Any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. 0 C21H36O InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1 JSIVWCLRCGAVHN-ILZKQPLKSA-N 304.511 304.27662 C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C MetaCyc:17a-hydroxy-C21-steroids chebi_ontology a 17alpha-hydroxy-C21-steroid CHEBI:138141 17alpha-hydroxy-C21-steroid MetaCyc:17a-hydroxy-C21-steroids SUBMITTER a 17alpha-hydroxy-C21-steroid UniProt An organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. -1 C15H9ClF3N2O6S InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)/p-1 BGZZWXTVIYUUEY-UHFFFAOYSA-M 437.757 436.98274 C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F {5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl}(methylsulfonyl)azanide chebi_ontology CHEBI:138163 fomesafen(1-) {5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl}(methylsulfonyl)azanide IUPAC Any pathway inhibitor that acts on the carotenoid biosynthesis pathway. chebi_ontology carotenogenesis inhibitor carotenogenesis inhibitors carotenoid biosynthesis inhibitors carotenoid-biosynthesis inhibitor carotenoid-biosynthesis inhibitors CHEBI:138208 carotenoid biosynthesis inhibitor carotenogenesis inhibitor ChEBI carotenogenesis inhibitors ChEBI carotenoid biosynthesis inhibitors ChEBI carotenoid-biosynthesis inhibitor ChEBI carotenoid-biosynthesis inhibitors ChEBI Any member of a group of hydroxy steroids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine. In mammals bile acids almost invariably have 5beta-configuration, while in lower vertebrates, some bile acids, known as allo-bile acids, have 5alpha-configuration. chebi_ontology CHEBI:138366 bile acids An apoprotein is a protein devoid of its characteristic prosthetic group or metal. KEGG:C16240 apoprotein chebi_ontology apoproteins CHEBI:13850 apoprotein apoprotein IUPAC apoproteins ChEBI An organophosphate oxoanion obtained by deprotonation of the phosphate OH group of any dialkyl phosphate; major species at pH 7.3. -1 O4PR2 94.971 94.95342 P(O*)(O*)([O-])=O chebi_ontology a dialkyl phosphate CHEBI:138518 dialkyl phosphate(1-) a dialkyl phosphate UniProt A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. -1 C12H17O3 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1 ZNJFBWYDHIGLCU-CMIOBCHKSA-M 209.262 209.11832 C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC PMID:11287667 Pubchem:7251180 {(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetate chebi_ontology (1S,2S)-jasmonic acid anion (3S,7S)-jasmonate CHEBI:138625 (+)-jasmonic acid anion PMID:11287667 SUBMITTER Pubchem:7251180 SUBMITTER {(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetate IUPAC (1S,2S)-jasmonic acid anion ChEBI (3S,7S)-jasmonate UniProt Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa). Wikipedia:https://en.wikipedia.org/wiki/Gas chebi_ontology gas molecular entities gaseous molecular entities gaseous molecular entity CHEBI:138675 gas molecular entity gas molecular entities ChEBI gaseous molecular entities ChEBI gaseous molecular entity ChEBI Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell). chebi_ontology autophagocytosis inducer autophagocytosis inducers autophagy inducers CHEBI:138880 autophagy inducer autophagocytosis inducer ChEBI autophagocytosis inducers ChEBI autophagy inducers ChEBI Any carotenoid derivative with an beta-end group 0 C19H27R 255.418 255.21128 C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C MetaCyc:Carotenoid-beta-end-group chebi_ontology a carotenoid beta-end derivative CHEBI:139120 carotenoid beta-end derivative carotenoid beta-end group MetaCyc:Carotenoid-beta-end-group SUBMITTER a carotenoid beta-end derivative UniProt A nitroalkane in which the nitro group, -NO2, is attached to a saturated carbon atom which has two other carbon atoms attached to it. Major microspecies at pH 7.3. 0 CHNO2R2 59.024 59.00073 C([N+]([O-])=O)(*)* PMID:15609931 PMID:1719412 PMID:22543734 PMID:7762004 PMID:9437534 chebi_ontology a secondary nitroalkane CHEBI:139218 secondary nitroalkane PMID:15609931 Europe PMC PMID:1719412 Europe PMC PMID:22543734 Europe PMC PMID:7762004 Europe PMC PMID:9437534 Europe PMC a secondary nitroalkane UniProt An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. 0 C12H18O3 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1 ZNJFBWYDHIGLCU-CMIOBCHKSA-N 210.270 210.12559 C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC Reaxys:2415413 {(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetic acid chebi_ontology (1S,2S)-jasmonic acid CHEBI:139300 (+)-jasmonic acid Reaxys:2415413 Reaxys {(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetic acid IUPAC (1S,2S)-jasmonic acid ChEBI An agent that inhibits the passage of cations through the transient receptor potential (TRP) channels. PMID:17445088 PMID:21198543 PMID:21607648 PMID:22308955 Wikipedia:Transient_receptor_potential_channel chebi_ontology TRP channel blockers transient receptor potential channel blocker transient receptor potential channel blockers CHEBI:139361 TRP channel blocker PMID:17445088 Europe PMC PMID:21198543 Europe PMC PMID:21607648 Europe PMC PMID:22308955 Europe PMC TRP channel blockers ChEBI transient receptor potential channel blocker ChEBI transient receptor potential channel blockers ChEBI -1 CH2NO2 InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 KXDHJXZQYSOELW-UHFFFAOYSA-M 60.03212 60.00910 NC([O-])=O Beilstein:3903503 CAS:302-11-4 Gmelin:239604 carbamate chebi_ontology Carbamat Karbamat carbamate ion carbamic acid, ion(1-) CHEBI:13941 carbamate Beilstein:3903503 Beilstein CAS:302-11-4 ChemIDplus Gmelin:239604 Gmelin carbamate IUPAC carbamate UniProt Carbamat ChEBI Karbamat ChEBI carbamate ion ChemIDplus carbamic acid, ion(1-) ChemIDplus A chemical compound that causes a substantial proportion of exposed people or animals to develop an allergic reaction in normal tissue after repeated exposure to the compound. chebi_ontology sensitisers sensitizer sensitizers CHEBI:139492 sensitiser sensitisers ChEBI sensitizer ChEBI sensitizers ChEBI An EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of enoyl-[acyl-carrier-protein] reductase (NADH), EC 1.3.1.9. Wikipedia:Enoyl-acyl_carrier_protein_reductase chebi_ontology EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitors EC 1.3.1.9 inhibitor EC 1.3.1.9 inhibitors ENR inhibitor ENR inhibitors NADH-enoyl acyl carrier protein reductase inhibitor NADH-enoyl acyl carrier protein reductase inhibitors NADH-specific enoyl-ACP reductase inhibitor NADH-specific enoyl-ACP reductase inhibitors acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitor acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitors enoyl-ACP reductase inhibitor enoyl-ACP reductase inhibitors enoyl-[acyl carrier protein] reductase inhibitor enoyl-[acyl carrier protein] reductase inhibitors CHEBI:139512 EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitors ChEBI EC 1.3.1.9 inhibitor ChEBI EC 1.3.1.9 inhibitors ChEBI ENR inhibitor ChEBI ENR inhibitors ChEBI NADH-enoyl acyl carrier protein reductase inhibitor ChEBI NADH-enoyl acyl carrier protein reductase inhibitors ChEBI NADH-specific enoyl-ACP reductase inhibitor ChEBI NADH-specific enoyl-ACP reductase inhibitors ChEBI acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitor ChEBI acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitors ChEBI enoyl-ACP reductase inhibitor ChEBI enoyl-ACP reductase inhibitors ChEBI enoyl-[acyl carrier protein] reductase inhibitor ChEBI enoyl-[acyl carrier protein] reductase inhibitors ChEBI An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety. PMID:15326516 PMID:19908854 PMID:20382022 PMID:23295224 chebi_ontology alpha-hydroxy ketones alpha-hydroxy-ketone alpha-hydroxy-ketones alpha-hydroxyketone alpha-hydroxyketones CHEBI:139588 alpha-hydroxy ketone PMID:15326516 Europe PMC PMID:19908854 Europe PMC PMID:20382022 Europe PMC PMID:23295224 Europe PMC alpha-hydroxy ketones ChEBI alpha-hydroxy-ketone ChEBI alpha-hydroxy-ketones ChEBI alpha-hydroxyketone ChEBI alpha-hydroxyketones ChEBI A carboxylic acid anion obtained by deprotonation of any retinoid carboxy group. chebi_ontology retinoate retinoates retinoid anions retinoid carboxylate anion retinoid carboxylate anions retinoid carboxylic acid anion retinoid carboxylic acid anions CHEBI:139589 retinoid anion retinoate ChEBI retinoates ChEBI retinoid anions ChEBI retinoid carboxylate anion ChEBI retinoid carboxylate anions ChEBI retinoid carboxylic acid anion ChEBI retinoid carboxylic acid anions ChEBI An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a -CH2 (methylene) group. 0 C2H3O2R 59.044 59.01330 *C(C(O)([H])[H])=O chebi_ontology primary alpha-hydroxy ketones primary alpha-hydroxy-ketone primary alpha-hydroxy-ketones primary alpha-hydroxyketone primary alpha-hydroxyketones CHEBI:139590 primary alpha-hydroxy ketone primary alpha-hydroxy ketones ChEBI primary alpha-hydroxy-ketone ChEBI primary alpha-hydroxy-ketones ChEBI primary alpha-hydroxyketone ChEBI primary alpha-hydroxyketones ChEBI An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing two organyl groups. 0 C2HO2R3 57.028 56.99765 C(C(=O)*)(O)(*)* chebi_ontology tertiary alpha-hydroxy ketones tertiary alpha-hydroxy-ketone tertiary alpha-hydroxy-ketones tertiary alpha-hydroxyketone tertiary alpha-hydroxyketones CHEBI:139592 tertiary alpha-hydroxy ketone tertiary alpha-hydroxy ketones ChEBI tertiary alpha-hydroxy-ketone ChEBI tertiary alpha-hydroxy-ketones ChEBI tertiary alpha-hydroxyketone ChEBI tertiary alpha-hydroxyketones ChEBI An acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of any phenol. 0 C8H3O2R5 131.109 131.01330 C1(=C(C(=C(C(=C1*)*)*)*)*)OC(=O)C MetaCyc:Phenyl-Acetates chebi_ontology a phenyl acetate phenyl acetate derivative phenyl acetate derivatives CHEBI:140310 phenyl acetates a phenyl acetate UniProt phenyl acetate derivative ChEBI phenyl acetate derivatives ChEBI A compound that contains three ketone functionalities. chebi_ontology triketones CHEBI:140322 triketone triketones ChEBI A triketone in which the each ketone functionality is located beta- to the other two. chebi_ontology beta-triketones CHEBI:140323 beta-triketone beta-triketones ChEBI A carboxamide resulting from the formal condensation of a carboxylic acid with ammonia; formula RC(=O)NH2. 0 CH2NOR 44.033 44.01364 N(C(*)=O)([H])[H] chebi_ontology primary carboxamides CHEBI:140324 primary carboxamide primary carboxamides ChEBI A carboxamide resulting from the formal condensation of a carboxylic acid with a primary amine; formula RC(=O)NHR(1). 0 CHNOR2 43.025 43.00581 N(C(*)=O)(*)[H] chebi_ontology secondary carboxamides CHEBI:140325 secondary carboxamide secondary carboxamides ChEBI A carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2). 0 CNOR3 42.017 41.99799 N(C(*)=O)(*)* chebi_ontology tertiary carboxamides CHEBI:140326 tertiary carboxamide tertiary carboxamides ChEBI Any polyunsaturated fatty acid carrying one or more hydroxy substituents. chebi_ontology CHEBI:140345 hydroxy polyunsaturated fatty acid A phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. -1 C6H2Cl3O InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 LINPIYWFGCPVIE-UHFFFAOYSA-M 196.439 194.91767 C=1C(=C(C(=CC1Cl)Cl)[O-])Cl MetaCyc:TRICHLOROPHENOL PMID:8680829 2,4,6-trichlorophenolate chebi_ontology 2,4,6-trichlorophenol CHEBI:140426 2,4,6-trichlorophenolate PMID:8680829 Europe PMC 2,4,6-trichlorophenolate IUPAC 2,4,6-trichlorophenol UniProt An agonist that binds to and deactivates the tropomyosin-related kinase B (TrkB) receptor, the main signaling receptor of the neurotrophin brain-derived neurotrophic factor (BDNF). Wikipedia:Tropomyosin_receptor_kinase_B chebi_ontology TrkB receptor agonist TrkB receptor agonists tropomyosin-related kinase B receptor agonists CHEBI:140489 tropomyosin-related kinase B receptor agonist TrkB receptor agonist ChEBI TrkB receptor agonists ChEBI tropomyosin-related kinase B receptor agonists ChEBI kaolin Any saturated fatty acid containing 4 carbons. 0 CHO2R 45.017 44.99765 *C(O)=O chebi_ontology CHEBI:140601 fatty acid 4:0 An inhibitor of any of the glioma-associated oncogene (GLI) proteins. chebi_ontology GLI inhibitor GLI inhibitors glioma-associated oncogene inhibitors CHEBI:140922 glioma-associated oncogene inhibitor GLI inhibitor ChEBI GLI inhibitors ChEBI glioma-associated oncogene inhibitors ChEBI 0 C18H32O2 280.452 280.24023 C(=O)(O)* chebi_ontology FA 18:2 FA(18:2) CHEBI:140949 fatty acid 18:2 FA 18:2 ChEBI FA(18:2) ChEBI A mitochondrial cytochrome-bc1 complex inhibitor that acts at the Quinone 'outer' (Qo) binding site of the cytochrome-bc1 complex. Wikipedia:QoI chebi_ontology QOI QOIs Qo inhibitor Qo inhibitors quinone outside inhibitors CHEBI:141153 quinone outside inhibitor QOI ChEBI QOIs ChEBI Qo inhibitor ChEBI Qo inhibitors ChEBI quinone outside inhibitors ChEBI An organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. 0 C18H24N2O3 InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,21H,4-9H2,1-3H3 YWZBGRYDSPLRHR-UHFFFAOYSA-N 316.395 316.17869 OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC Reaxys:31687354 8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-one chebi_ontology CHEBI:141347 pinoxaden acid Reaxys:31687354 Reaxys 8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-one IUPAC A member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 -1 C8H5Cl2O3 InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1 IWEDIXLBFLAXBO-UHFFFAOYSA-M 220.030 218.96212 C1(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl MetaCyc:CPD-11248 3,6-dichloro-2-methoxybenzoate chebi_ontology dicamba(1-) CHEBI:141349 3,6-dichloro-2-methoxybenzoate 3,6-dichloro-2-methoxybenzoate IUPAC 3,6-dichloro-2-methoxybenzoate UniProt dicamba(1-) ChEBI A diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. 0 C10H19O6PS2 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 JXSJBGJIGXNWCI-UHFFFAOYSA-N 330.361 330.03607 C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S Reaxys:5381514 diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate chebi_ontology CHEBI:141474 diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate Reaxys:5381514 Reaxys diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate IUPAC A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the R-enantiomer of malathion. 0 C10H19O6PS2 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1 JXSJBGJIGXNWCI-MRVPVSSYSA-N 330.361 330.03607 C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S diethyl (2R)-2-[(dimethoxyphosphorothioyl)thio]succinate chebi_ontology (R)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate CHEBI:141475 (R)-malathion diethyl (2R)-2-[(dimethoxyphosphorothioyl)thio]succinate IUPAC (R)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate ChEBI A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the S-enantiomer of malathion. 0 C10H19O6PS2 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1 JXSJBGJIGXNWCI-QMMMGPOBSA-N 330.361 330.03607 C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S Reaxys:5381515 diethyl (2S)-2-[(dimethoxyphosphorothioyl)thio]succinate chebi_ontology (S)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate CHEBI:141476 (S)-malathion Reaxys:5381515 Reaxys diethyl (2S)-2-[(dimethoxyphosphorothioyl)thio]succinate IUPAC (S)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate ChEBI Any member of the class of biphenyls that has one or more carboxy groups attached to the biphenyl skeleton. chebi_ontology carboxybiphenyls CHEBI:141493 carboxybiphenyl carboxybiphenyls ChEBI An organic amino compound that is a hemiaminal in which the hydrogen atom of the hydroxy group has been replaced by an organyl group. General formula: R2C(OR')NR2 ( R =/= H ). Also known as alpha-amino ethers. 0 CNOR5 42.017 41.99799 N(C(O*)(*)*)(*)* chebi_ontology alpha-amino ether alpha-amino ethers hemiaminal ethers CHEBI:141498 hemiaminal ether alpha-amino ether ChEBI alpha-amino ethers ChEBI hemiaminal ethers ChEBI A primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. +1 C9H12NO2 InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1 DXGAIOIQACHYRK-QMMMGPOBSA-O 166.197 166.08626 O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O MetaCyc:CPD-21526 PMID:23281040 (2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-aminium chebi_ontology (2S)-1-(p-hydroxyphenyl)-3-oxopropan-2-aminium L-tyrosinal CHEBI:141668 L-tyrosinal(1+) PMID:23281040 SUBMITTER (2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-aminium IUPAC (2S)-1-(p-hydroxyphenyl)-3-oxopropan-2-aminium ChEBI L-tyrosinal UniProt Any carbobycyclic compound that is an hexahydronaphthalene or a compound obtained from an hexahydronaphthalene by formal substitution of one or more hydrogens. chebi_ontology CHEBI:142348 hexahydronaphthalenes A purine ribonucleoside that is a purine derivative attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. 0 C10H11N4O4R2 251.219 251.07803 C1(=*)NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)* chebi_ontology a purine D-ribonucleoside CHEBI:142355 purines D-ribonucleoside a purine D-ribonucleoside UniProt A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines. 0 C3H6Cl2 InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 KNKRKFALVUDBJE-UHFFFAOYSA-N 112.986 111.98466 CC(CCl)Cl Reaxys:1718880 chebi_ontology CHEBI:142468 1,2-dichloropropane Reaxys:1718880 Reaxys A 1,2-dichloropropane that has R configuration. 0 C3H6Cl2 InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1 KNKRKFALVUDBJE-GSVOUGTGSA-N 112.986 111.98466 C[C@H](CCl)Cl PMID:28527381 Reaxys:1718882 (2R)-1,2-dichloropropane chebi_ontology (2R)-dichloro-1,2 propane (R)-1,2-DCP (R)-alpha,beta-dichloropropane (R)-alpha,beta-propylene dichloride (R)-propylene dichloride CHEBI:142469 (R)-1,2-dichloropropane PMID:28527381 Europe PMC Reaxys:1718882 Reaxys (2R)-1,2-dichloropropane IUPAC (2R)-dichloro-1,2 propane ChEBI (R)-1,2-DCP ChEBI (R)-alpha,beta-dichloropropane ChEBI (R)-alpha,beta-propylene dichloride ChEBI (R)-propylene dichloride ChEBI A 1,2-dichloropropane that has S configuration. 0 C3H6Cl2 InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1 KNKRKFALVUDBJE-VKHMYHEASA-N 112.986 111.98466 C[C@@H](CCl)Cl PMID:28527381 Reaxys:1718881 (2S)-1,2-dichloropropane chebi_ontology (2S)-1,2-DCP (2S)-alpha,beta-dichloropropane (2S)-alpha,beta-propylene dichloride (2S)-propylene dichloride CHEBI:142471 (S)-1,2-dichloropropane PMID:28527381 Europe PMC Reaxys:1718881 Reaxys (2S)-1,2-dichloropropane IUPAC (2S)-1,2-DCP ChEBI (2S)-alpha,beta-dichloropropane ChEBI (2S)-alpha,beta-propylene dichloride ChEBI (2S)-propylene dichloride ChEBI A organic ion resulting from the deprotonation of the hydroxy group of any oxime. -1 CNO 42.017 41.99799 C(*)(=N[O-])* oxime anion chebi_ontology oximate oximates oxime anions CHEBI:142513 oxime anion oxime anion ChEBI oximate ChEBI oximates ChEBI oxime anions ChEBI A secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3. +1 C20H29N2O5S InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1 DRHKJLXJIQTDTD-OAHLLOKOSA-O 409.522 409.17917 C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC (2R)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium chebi_ontology CHEBI:142544 tamsulosin(1+) (2R)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium IUPAC A secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. 0 C20H28N2O5S InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24) DRHKJLXJIQTDTD-UHFFFAOYSA-N 408.514 408.17189 C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC PMID:2891044 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide chebi_ontology 5-(2-{[2-(o-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide CHEBI:142546 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide PMID:2891044 Europe PMC 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide IUPAC 5-(2-{[2-(o-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide ChEBI A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. 0 C20H28N2O5S InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m0/s1 DRHKJLXJIQTDTD-HNNXBMFYSA-N 408.514 408.17189 C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC CAS:106138-88-9 PMID:2891044 Reaxys:6896058 chebi_ontology (+)-tamsulosin (S)-(+)-tamsulosin (S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide (S)-tamsulosin CHEBI:142548 ent-tamsulosin CAS:106138-88-9 ChemIDplus PMID:2891044 Europe PMC Reaxys:6896058 Reaxys (+)-tamsulosin ChEBI (S)-(+)-tamsulosin ChEBI (S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide ChEBI (S)-tamsulosin ChemIDplus A secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. +1 C20H29N2O5S InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m0/s1 DRHKJLXJIQTDTD-HNNXBMFYSA-O 409.522 409.17917 C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC (2S)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium chebi_ontology (+)-tamsulosin(1+) (S)-(+)-tamsulosin(1+) (S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide(1+) (S)-tamsulosin(1+) CHEBI:142549 ent-tamsulosin(1+) (2S)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium IUPAC (+)-tamsulosin(1+) ChEBI (S)-(+)-tamsulosin(1+) ChEBI (S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide(1+) ChEBI (S)-tamsulosin(1+) ChEBI Any fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group. 0 CH3OR 31.034 31.01839 *CO primary fatty alcohol chebi_ontology a primary fatty alcohol primary fatty alcohols CHEBI:142622 primary fatty alcohol primary fatty alcohol ChEBI a primary fatty alcohol UniProt primary fatty alcohols ChEBI An organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. -1 C8H9N2O4S InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1 VGPYEHKOIGNJKV-UHFFFAOYSA-M 229.234 229.02885 C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N [(4-aminophenyl)sulfonyl](methoxycarbonyl)azanide {[(4-aminophenyl)sulfonyl]imino}(methoxy)methanolate chebi_ontology asulam anion methyl sulfanilylcarbamate(1-) CHEBI:142669 asulam(1-) [(4-aminophenyl)sulfonyl](methoxycarbonyl)azanide IUPAC {[(4-aminophenyl)sulfonyl]imino}(methoxy)methanolate IUPAC asulam anion ChEBI methyl sulfanilylcarbamate(1-) ChEBI Any transient receptor potential (TRP) channel modulator that modulates the TRPV channels (V = vanilloid). There is strong evidence that action at one or more of this class of proteins is responsible for the insecticidal action of pymetrozine, pyrifluquinazon, and afidopyropen. chebi_ontology TRPV channel modulators transient receptor potential (vanilloid) channel modulator transient receptor potential (vanilloid) channel modulators CHEBI:142782 TRPV channel modulator TRPV channel modulators ChEBI transient receptor potential (vanilloid) channel modulator ChEBI transient receptor potential (vanilloid) channel modulators ChEBI An agent that modulates the passage of cations through the transient receptor potential (TRP) channels. chebi_ontology TRP channel modulators CHEBI:142783 TRP channel modulator TRP channel modulators ChEBI An organic anion arising from deprotonation of the hydroxy group of an enol. -1 C2OR3 40.021 39.99491 [O-]C(=C(*)*)* chebi_ontology enolate anion enolate anions enolates CHEBI:142839 enolate enolate anion ChEBI enolate anions ChEBI enolates ChEBI A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. 0 C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1 UKAUYVFTDYCKQA-GSVOUGTGSA-N 119.119 119.05824 C([C@H](C([O-])=O)[NH3+])CO MetaCyc:CPD-12255 PMID:24419381 (2R)-2-azaniumyl-4-hydroxybutanoate chebi_ontology D-homoserine CHEBI:143081 D-homoserine zwitterion PMID:24419381 SUBMITTER (2R)-2-azaniumyl-4-hydroxybutanoate IUPAC D-homoserine UniProt A compound having bonds between one or more metalloid atoms and one or more carbon atoms of an organyl group. PMID:15246002 PMID:17741021 PMID:8403081 PMID:908316 chebi_ontology organometalloidal organometalloidal compounds organometalloidals CHEBI:143084 organometalloidal compound PMID:15246002 Europe PMC PMID:17741021 Europe PMC PMID:8403081 Europe PMC PMID:908316 Europe PMC organometalloidal ChEBI organometalloidal compounds ChEBI organometalloidals ChEBI An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group -1 C5H8NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 WHUUTDBJXJRKMK-UHFFFAOYSA-M 146.12136 146.04588 [NH3+]C(CCC([O-])=O)C([O-])=O Gmelin:327908 glutamate(1-) hydrogen glutamate chebi_ontology 2-ammoniopentanedioate glutamate glutamic acid monoanion CHEBI:14321 glutamate(1-) Gmelin:327908 Gmelin glutamate(1-) JCBN hydrogen glutamate IUPAC 2-ammoniopentanedioate IUPAC glutamate UniProt glutamic acid monoanion JCBN An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. -1 C12H12NO2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 JTEDVYBZBROSJT-UHFFFAOYSA-M 202.234 202.08735 C=1C=CC=C2NC=C(C12)CCCC([O-])=O Chemspider:2934315 MetaCyc:CPD-10507 4-(1H-indol-3-yl)butanoate indole-3-butyrate chebi_ontology (indol-3-yl)butanoate 1H-indole-3-butanoate 1H-indole-3-butyrate 3-indolebutyrate 4-(indol-3-yl)butanoate indole-3-butanoate indole-3-butyric acid(1-) CHEBI:143274 indole-3-butyrate Chemspider:2934315 SUBMITTER 4-(1H-indol-3-yl)butanoate IUPAC indole-3-butyrate MetaCyc (indol-3-yl)butanoate UniProt 1H-indole-3-butanoate ChEBI 1H-indole-3-butyrate ChEBI 3-indolebutyrate ChEBI 4-(indol-3-yl)butanoate MetaCyc indole-3-butanoate MetaCyc indole-3-butyric acid(1-) ChEBI A monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. -1 C10H9Cl2O3 InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1 YIVXMZJTEQBPQO-UHFFFAOYSA-M 248.080 246.99342 C=1C=C(C=C(C1OCCCC([O-])=O)Cl)Cl PMID:12801099 PMID:19435093 4-(2,4-dichlorophenoxy)butanoate chebi_ontology 2,4-DB(1-) 4-(2,4-dichlorophenoxy)butyrate CHEBI:143277 4-(2,4-dichlorophenoxy)butanoate PMID:12801099 Europe PMC PMID:19435093 Europe PMC 4-(2,4-dichlorophenoxy)butanoate IUPAC 4-(2,4-dichlorophenoxy)butanoate UniProt 2,4-DB(1-) ChEBI 4-(2,4-dichlorophenoxy)butyrate ChEBI A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of five carbon atoms. chebi_ontology CHEBI:143597 pentanol A chrysanthemol in which both chiral centres have R configuration. 0 C10H18O InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 HIPIENNKVJCMAP-RKDXNWHRSA-N 154.253 154.13577 C1([C@@H]([C@H]1C=C(C)C)CO)(C)C PMID:25378387 (R,R)-chrysanthemol [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol chebi_ontology CHEBI:143898 (R,R)-chrysanthemol PMID:25378387 SUBMITTER (R,R)-chrysanthemol UniProt [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol IUPAC An aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. 0 C10H16O InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 NQLKPDBZZUIQGM-RKDXNWHRSA-N 152.237 152.12012 C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C PMID:29122986 (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbaldehyde chebi_ontology (1R,3R)-chrysanthemal CHEBI:143899 (R,R)-chrysanthemal PMID:29122986 SUBMITTER (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbaldehyde IUPAC (1R,3R)-chrysanthemal ChEBI (1R,3R)-chrysanthemal UniProt A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. -1 C10H15O2 InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1 XLOPRKKSAJMMEW-SFYZADRCSA-M 167.229 167.10775 C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C MetaCyc:CPD-13662 PMID:29122986 (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate chebi_ontology (+)-trans-chrysanthemate (1R)-trans-chrysanthemate (1R,3R)-chrysanthemate CHEBI:143900 (R,R)-chrysanthemate PMID:29122986 SUBMITTER (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate IUPAC (+)-trans-chrysanthemate ChEBI (1R)-trans-chrysanthemate MetaCyc (1R,3R)-chrysanthemate UniProt A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. 0 C18H14F4N2O4S InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) LKJPYSCBVHEWIU-UHFFFAOYSA-N 430.370 430.06104 C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide chebi_ontology CHEBI:144093 N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide IUPAC A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (S)-enantiomer of bicalutamide. 0 C18H14F4N2O4S InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1 LKJPYSCBVHEWIU-QGZVFWFLSA-N 430.370 430.06104 C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F CAS:113299-38-0 PDBeChem:0U9 PMID:15509184 PMID:23288837 PMID:23527766 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide chebi_ontology (+)-bicalutamide (S)-Casodex CHEBI:144094 (S)-bicalutamide CAS:113299-38-0 ChemIDplus PMID:15509184 Europe PMC PMID:23288837 Europe PMC PMID:23527766 Europe PMC (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide IUPAC (+)-bicalutamide ChemIDplus (S)-Casodex ChemIDplus 0 C21H17N2O7R5 409.370 409.10358 C12=C(C=C(C(=C1C(C=3[C@]([C@@H]([C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3O)=O)C(N)=O)[NH+](C)C)[H])*)(C2(*)*)[H])=O)O)*)* chebi_ontology a tetracycline CHEBI:144644 a tetracycline zwitterion a tetracycline UniProt An agent that destroy spermatozoa in the male genitalia and block spermatogenesis. PMID:16371305 chebi_ontology antispermatogenic antispermatogenic agents antispermatogenics CHEBI:145047 antispermatogenic agent PMID:16371305 Europe PMC antispermatogenic ChEBI antispermatogenic agents ChEBI antispermatogenics ChEBI A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. 0 C15H12Cl2O4 InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1 OOLBCHYXZDXLDS-SECBINFHSA-N 327.160 326.01126 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C CHEBI:47365 CAS:71283-28-8 DrugBank:DB03781 PDBeChem:D1L PMID:23857454 PMID:24240105 PMID:28884187 (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid chebi_ontology (+)-diclofop [R,(+)]-2-[4-(2,4-dichlorophenoxy)phenoxy]propionic acid CHEBI:145403 (R)-diclofop CAS:71283-28-8 ChEBI PMID:23857454 Europe PMC PMID:24240105 Europe PMC PMID:28884187 Europe PMC (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid IUPAC (+)-diclofop ChEBI [R,(+)]-2-[4-(2,4-dichlorophenoxy)phenoxy]propionic acid ChEBI A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (S)-enantiomer of diclofop. 0 C15H12Cl2O4 InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m0/s1 OOLBCHYXZDXLDS-VIFPVBQESA-N 327.160 326.01126 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(O)=O)C CAS:75021-71-5 PMID:23857454 PMID:26501920 (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid chebi_ontology (-)-diclofop (S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid CHEBI:145404 (S)-diclofop CAS:75021-71-5 ChEBI PMID:23857454 Europe PMC PMID:26501920 Europe PMC (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid IUPAC (-)-diclofop ChEBI (S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid ChEBI An aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. 0 C15H12Cl2O4 InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19) OOLBCHYXZDXLDS-UHFFFAOYSA-N 327.160 326.01126 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(O)=O)C 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid chebi_ontology CHEBI:145406 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid IUPAC A methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. 0 C16H14Cl2O4 InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 BACHBFVBHLGWSL-UHFFFAOYSA-N 341.180 340.02691 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(OC)=O)C methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate chebi_ontology CHEBI:145412 methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate IUPAC A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (R)-enantiomer of diclofop-methyl. 0 C16H14Cl2O4 InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m1/s1 BACHBFVBHLGWSL-SNVBAGLBSA-N 341.180 340.02691 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(OC)=O)C AGR:IND44326446 CAS:71283-65-3 PMID:26501920 methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate chebi_ontology CHEBI:145413 (R)-diclofop-methyl AGR:IND44326446 Europe PMC CAS:71283-65-3 ChemIDplus PMID:26501920 Europe PMC methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate IUPAC A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (S)-enantiomer of diclofop-methyl. 0 C16H14Cl2O4 InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m0/s1 BACHBFVBHLGWSL-JTQLQIEISA-N 341.180 340.02691 C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C AGR:IND44326446 CAS:75021-72-6 PMID:26501920 methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate chebi_ontology CHEBI:145414 (S)-diclofop-methyl AGR:IND44326446 Europe PMC CAS:75021-72-6 ChemIDplus PMID:26501920 Europe PMC methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate IUPAC Macrolides (macrocyclic lactones) in which the macrocyclic ring contains more than one ester linkage. Macropolylides include macrodiolides, macrotriolides, macrotetrolides and macropentolides, each containing di-, tri-, tetra-, and penta- ester linkages, respectively, in one macrocyclic ring. Macrocyclic lactones containing nitrogen in their skeletons (azamacrolides and macrolide lactams) and also containing oxazole or thiazole in their skeletons are known in nature. chebi_ontology macropolylides CHEBI:145555 macropolylide macropolylides ChEBI A macropolylide which contains two ester linkages in one macrocyclic ring. PMID:17446696 PMID:29624065 PMID:29671776 PMID:31247219 chebi_ontology macrodiolides CHEBI:145556 macrodiolide PMID:17446696 Europe PMC PMID:29624065 Europe PMC PMID:29671776 Europe PMC PMID:31247219 Europe PMC macrodiolides ChEBI A macrolide in which the macrocyclic lactone ring includes an amide group. PMID:11678663 PMID:12227772 PMID:15248618 PMID:17378533 PMID:31226284 chebi_ontology macrolide lactams CHEBI:145565 macrolide lactam PMID:11678663 Europe PMC PMID:12227772 Europe PMC PMID:15248618 Europe PMC PMID:17378533 Europe PMC PMID:31226284 Europe PMC macrolide lactams ChEBI A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. -1 C5H9O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1 WLAMNBDJUVNPJU-BYPYZUCNSA-M 101.126 101.06080 [O-]C([C@H](CC)C)=O PMID:16819884 (2S)-2-methylbutanoate (S)-2-methylbutanoate chebi_ontology (2S)-2-methylbutyrate (2S)-2-methylbutyric acid anion (S)-2-methylbutyrate (S)-alpha-methylbutyrate CHEBI:145932 (S)-2-methylbutanoate PMID:16819884 Europe PMC (2S)-2-methylbutanoate IUPAC (S)-2-methylbutanoate UniProt (2S)-2-methylbutyrate ChEBI (2S)-2-methylbutyric acid anion ChEBI (S)-2-methylbutyrate ChEBI (S)-alpha-methylbutyrate ChEBI A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. 0 C18H25NO InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1 MKXZASYAUGDDCJ-CGTJXYLNSA-N 271.404 271.19361 C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H] CAS:125-70-2 PMID:16870378 PMID:26226106 PMID:28867701 PMID:29131506 Wikipedia:Levomethorphan (4aR,10R,10aR)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene 3-methoxy-17-methylmorphinan chebi_ontology (-)-3-methoxy-17-methylmorphinan (-)-3-methoxy-N-methylmorphinan L-3-methoxy-17-methylmorphinan L-methorphan levomethorphan levomethorphane levomethorphanum levometorfano CHEBI:146176 levomethorphan CAS:125-70-2 ChemIDplus CAS:125-70-2 NIST Chemistry WebBook PMID:16870378 Europe PMC PMID:26226106 Europe PMC PMID:28867701 Europe PMC PMID:29131506 Europe PMC (4aR,10R,10aR)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene IUPAC 3-methoxy-17-methylmorphinan IUPAC (-)-3-methoxy-17-methylmorphinan ChEBI (-)-3-methoxy-N-methylmorphinan ChemIDplus L-3-methoxy-17-methylmorphinan ChEBI L-methorphan ChemIDplus levomethorphan WHO_MedNet levomethorphane WHO_MedNet levomethorphanum WHO_MedNet levometorfano WHO_MedNet An organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. 0 C18H25NO InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N 271.404 271.19361 C1CCCC2(C13C4=C(CC2N(CC3)C)C=CC(=C4)OC)[H] 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3,5-triene 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene chebi_ontology CHEBI:146178 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3,5-triene IUPAC 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene IUPAC Any substance that produces or enhances dream-like states of consciousness. Wikipedia:Oneirogen chebi_ontology oneirogens CHEBI:146270 oneirogen oneirogens ChEBI -1 C20H31O4 InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+ PCGWZQXAGFGRTQ-RLZWZWKOSA-M 335.465 335.22278 C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)OO)(=O)[O-] PMID:27435673 chebi_ontology 11-hydroperoxy-(5Z,8Z,12E,14Z)-eicosatetraenoate 11-hydroperoxy-(5Z,8Z,12E,14Z)-icosatetraenoate(1-) CHEBI:146291 11-HPETE(1-) PMID:27435673 SUBMITTER 11-hydroperoxy-(5Z,8Z,12E,14Z)-eicosatetraenoate UniProt 11-hydroperoxy-(5Z,8Z,12E,14Z)-icosatetraenoate(1-) SUBMITTER -1 C18H31O4 InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ JGUNZIWGNMQSBM-ZJHFMPGASA-M 311.443 311.22278 C(CCCCCCCC(/C=C/C=C\CCCCC)OO)([O-])=O PMID:27435673 chebi_ontology 9-hydroperoxy-(10E,12Z)-octadecadienoate 9-hydroperoxy-(10E,12Z)-octadecadienoate(1-) CHEBI:146293 9-HPODE(1-) PMID:27435673 SUBMITTER 9-hydroperoxy-(10E,12Z)-octadecadienoate UniProt 9-hydroperoxy-(10E,12Z)-octadecadienoate(1-) SUBMITTER An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69). Wikipedia:C30_Endopeptidase chebi_ontology 3C-like protease inhibitor 3C-like protease inhibitors 3cLpro inhibitor 3cLpro inhibitors EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors EC 3.4.22.69 inhibitor EC 3.4.22.69 inhibitors Mpro inhibitor Mpro inhibitors SARS 3C-like protease inhibitor SARS 3C-like protease inhibitors SARS coronavirus 3CL protease inhibitor SARS coronavirus 3CL protease inhibitors SARS coronavirus main peptidase inhibitor SARS coronavirus main peptidase inhibitors SARS coronavirus main protease inhibitor SARS coronavirus main protease inhibitors SARS coronavirus main proteinase inhibitor SARS coronavirus main proteinase inhibitors SARS-CoV 3CLpro enzyme inhibitor SARS-CoV 3CLpro enzyme inhibitors SARS-CoV Mpro inhibitor SARS-CoV Mpro inhibitors SARS-CoV main protease inhibitor SARS-CoV main protease inhibitors coronavirus 3C-like protease inhibitor coronavirus 3C-like protease inhibitors severe acute respiratory syndrome coronavirus main protease inhibitor severe acute respiratory syndrome coronavirus main protease inhibitors CHEBI:147285 EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor 3C-like protease inhibitor ChEBI 3C-like protease inhibitors ChEBI 3cLpro inhibitor ChEBI 3cLpro inhibitors ChEBI EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors ChEBI EC 3.4.22.69 inhibitor ChEBI EC 3.4.22.69 inhibitors ChEBI Mpro inhibitor ChEBI Mpro inhibitors ChEBI SARS 3C-like protease inhibitor ChEBI SARS 3C-like protease inhibitors ChEBI SARS coronavirus 3CL protease inhibitor ChEBI SARS coronavirus 3CL protease inhibitors ChEBI SARS coronavirus main peptidase inhibitor ChEBI SARS coronavirus main peptidase inhibitors ChEBI SARS coronavirus main protease inhibitor ChEBI SARS coronavirus main protease inhibitors ChEBI SARS coronavirus main proteinase inhibitor ChEBI SARS coronavirus main proteinase inhibitors ChEBI SARS-CoV 3CLpro enzyme inhibitor ChEBI SARS-CoV 3CLpro enzyme inhibitors ChEBI SARS-CoV Mpro inhibitor ChEBI SARS-CoV Mpro inhibitors ChEBI SARS-CoV main protease inhibitor ChEBI SARS-CoV main protease inhibitors ChEBI coronavirus 3C-like protease inhibitor ChEBI coronavirus 3C-like protease inhibitors ChEBI severe acute respiratory syndrome coronavirus main protease inhibitor ChEBI severe acute respiratory syndrome coronavirus main protease inhibitors ChEBI Any inhibitor added to nitrogen fertilizers which can reduce the rate at which ammonium is converted to nitrate. Under appropriate conditions, this can help reduce nitrogen losses through denitrification and leaching. Wikipedia:Nitrification chebi_ontology nitrification inhibitors CHEBI:148436 nitrification inhibitor nitrification inhibitors ChEBI A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. +2 C18H28ClN3 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2 WHTVZRBIWZFKQO-UHFFFAOYSA-P 321.890 321.19608 [NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C PMID:25693996 7-chloro-4-{[5-(diethylazaniumyl)pentan-2-yl]amino}quinolinium chebi_ontology chloroquine dication di-protonated chloroquine CHEBI:149484 chloroquine(2+) PMID:25693996 Europe PMC 7-chloro-4-{[5-(diethylazaniumyl)pentan-2-yl]amino}quinolinium IUPAC chloroquine dication ChEBI di-protonated chloroquine ChEBI An organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. -1 C22H22ClN6O InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 MDMTUGIZSFHDIC-UHFFFAOYSA-N 421.910 421.15491 C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4 PMID:18674515 5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}[biphenyl]-2-yl)tetrazol-1-ide chebi_ontology losartan CHEBI:149504 losartan(1-) PMID:18674515 SUBMITTER 5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}[biphenyl]-2-yl)tetrazol-1-ide IUPAC losartan UniProt A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. -2 C24H18N6O3 InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2 BSLSLQSFLOCXQQ-UHFFFAOYSA-L 438.448 438.14514 C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5 PMID:18674515 2-ethoxy-1-{[2'-(tetrazol-1-id-5-yl)[biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylate chebi_ontology candesartan CHEBI:149509 candesartan(2-) PMID:18674515 SUBMITTER 2-ethoxy-1-{[2'-(tetrazol-1-id-5-yl)[biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylate IUPAC candesartan UniProt Any agent that induces nausea and vomiting. chebi_ontology emetics CHEBI:149552 emetic emetics ChEBI Any antiviral agent which inhibits the activity of coronaviruses. Wikipedia:Coronavirus anticoronaviral agent chebi_ontology anti-coronaviral agent anti-coronaviral agents anti-coronavirus agent anti-coronavirus agents anticoronaviral agents anticoronaviral drug anticoronaviral drugs anticoronavirus agent anticoronavirus agents anticoronviral agent anticoronviral agents CHEBI:149553 anticoronaviral agent anticoronaviral agent ChEBI anti-coronaviral agent ChEBI anti-coronaviral agents ChEBI anti-coronavirus agent ChEBI anti-coronavirus agents ChEBI anticoronaviral agents ChEBI anticoronaviral drug ChEBI anticoronaviral drugs ChEBI anticoronavirus agent ChEBI anticoronavirus agents ChEBI anticoronviral agent ChEBI anticoronviral agents ChEBI An organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. +1 C10H16NO InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1 KWGRBVOPPLSCSI-PSASIEDQSA-O 166.243 166.12264 [C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1 MetaCyc:CPD-22730 (1S,2R)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium chebi_ontology (+)-ephedrinium (1S,2R)-ephedrine (1S,2R)-ephedrinium CHEBI:149673 (1S,2R)-ephedrine(1+) MetaCyc:CPD-22730 SUBMITTER (1S,2R)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium SUBMITTER (+)-ephedrinium SUBMITTER (1S,2R)-ephedrine UniProt (1S,2R)-ephedrinium SUBMITTER An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. 0 C9H11NO4 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1 WTDRDQBEARUVNC-ZCFIWIBFSA-N 197.190 197.06881 C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)O PMID:17303072 (2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate chebi_ontology (2R)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate D-dopa CHEBI:149689 D-dopa zwitterion PMID:17303072 SUBMITTER (2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate IUPAC (2R)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate SUBMITTER D-dopa UniProt A monocyclic heteroarene that is a five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2. 0 C3H4N2 68.077 68.03745 PMID:24816008 Wikipedia:Pyrazole pyrazole chebi_ontology Pyrazol CHEBI:14973 pyrazole PMID:24816008 Europe PMC pyrazole IUPAC Pyrazol ChEBI A molecular entity that can transfer an electron to another molecular entity. electron donor chebi_ontology Elektronendonator donneur d'electron CHEBI:15022 electron donor electron donor IUPAC Elektronendonator ChEBI donneur d'electron IUPAC 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. 0 C20H28O 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 NCYCYZXNIZJOKI-UHFFFAOYSA-N 284.43572 284.21402 [H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C MetaCyc:Retinals Reaxys:2055098 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal retinal chebi_ontology CHEBI:15035 retinal Reaxys:2055098 Reaxys 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal IUPAC retinal UniProt -1 C20H27O2 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 SHGAZHPCJJPHSC-UHFFFAOYSA-M 299.42718 299.20165 CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate retinoate chebi_ontology CHEBI:15036 retinoate 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate IUPAC retinoate UniProt A palmitate ester of retinol with undefined geometry about the C=C bonds. retinyl palmitate http://langual.org http://www.langual.org/langual_thesaurus.asp?termid=B3767 retinyl palmitate A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. -2 S InChI=1S/S/q-2 UCKMPCXJQFINFW-UHFFFAOYSA-N 32.06600 31.97317 [S--] CAS:18496-25-8 UM-BBD_compID:c0569 sulfanediide sulfide(2-) chebi_ontology S(2-) Sulfide sulphide CHEBI:15138 sulfide(2-) CAS:18496-25-8 ChemIDplus UM-BBD_compID:c0569 UM-BBD sulfanediide IUPAC sulfide(2-) IUPAC S(2-) IUPAC Sulfide ChemIDplus sulphide ChEBI Any chlorophenol derivative that contains three covalently bonded chlorine atoms. chebi_ontology CHEBI:15258 trichlorophenols A purine nucleobase found in humans and other organisms. 0 C5H4N4O2 152.111 152.03343 ECMDB:ECMDB00292 KNApSAcK:C00019660 PMID:1557408 PMID:24629268 PMID:9007687 YMDB:YMDB00263 xanthine chebi_ontology 2,6-dioxopurine 2,6-dioxopurines xanthines CHEBI:15318 xanthine PMID:1557408 Europe PMC PMID:24629268 Europe PMC PMID:9007687 Europe PMC xanthine ChEBI 2,6-dioxopurine ChEBI 2,6-dioxopurines ChEBI xanthines ChEBI A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity. CHEBI:13699 CHEBI:2377 KEGG:C00028 KEGG:C16722 Acceptor chebi_ontology A Akzeptor Hydrogen-acceptor Oxidized donor accepteur CHEBI:15339 acceptor Acceptor KEGG_COMPOUND A KEGG_COMPOUND Akzeptor ChEBI Hydrogen-acceptor KEGG_COMPOUND Oxidized donor KEGG_COMPOUND accepteur ChEBI The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. 0 C2H4O InChI=1S/C2H4O/c1-2-3/h2H,1H3 IKHGUXGNUITLKF-UHFFFAOYSA-N 44.05256 44.02621 [H]C(C)=O CHEBI:13703 CHEBI:22158 CHEBI:2383 CHEBI:40533 Beilstein:505984 CAS:75-07-0 Gmelin:779 HMDB:HMDB0000990 KEGG:C00084 KNApSAcK:C00007392 LINCS:LSM-37193 PDBeChem:ACE PMID:11058591 PMID:110589 PMID:11087437 PMID:11290854 PMID:15239123 PMID:15833031 PMID:16404561 PMID:16485909 PMID:18001279 PMID:19396661 PMID:2233695 PMID:24282063 PMID:24326678 PMID:24503565 PMID:4239189 PMID:5526694 PMID:6036728 PMID:7163973 PMID:9171333 Reaxys:505984 UM-BBD_compID:c0160 Wikipedia:Acetaldehyde ACETALDEHYDE Acetaldehyde acetaldehyde chebi_ontology Acetaldehyd Azetaldehyd Ethanal acetaldehydes acetic aldehyde ethyl aldehyde CHEBI:15343 acetaldehyde Beilstein:505984 Beilstein CAS:75-07-0 ChemIDplus CAS:75-07-0 KEGG COMPOUND CAS:75-07-0 NIST Chemistry WebBook Gmelin:779 Gmelin PMID:11058591 Europe PMC PMID:110589 Europe PMC PMID:11087437 Europe PMC PMID:11290854 Europe PMC PMID:15239123 Europe PMC PMID:15833031 Europe PMC PMID:16404561 Europe PMC PMID:16485909 Europe PMC PMID:18001279 Europe PMC PMID:19396661 Europe PMC PMID:2233695 Europe PMC PMID:24282063 Europe PMC PMID:24326678 Europe PMC PMID:24503565 Europe PMC PMID:4239189 Europe PMC PMID:5526694 Europe PMC PMID:6036728 Europe PMC PMID:7163973 Europe PMC PMID:9171333 Europe PMC Reaxys:505984 Reaxys UM-BBD_compID:c0160 UM-BBD ACETALDEHYDE PDBeChem Acetaldehyde KEGG_COMPOUND acetaldehyde IUPAC acetaldehyde UniProt Acetaldehyd NIST_Chemistry_WebBook Azetaldehyd ChEBI Ethanal KEGG_COMPOUND acetaldehydes ChEBI acetic aldehyde NIST_Chemistry_WebBook ethyl aldehyde NIST_Chemistry_WebBook A methyl ketone that consists of propane bearing an oxo group at C2. 0 C3H6O InChI=1S/C3H6O/c1-3(2)4/h1-2H3 CSCPPACGZOOCGX-UHFFFAOYSA-N 58.07914 58.04186 CC(C)=O CHEBI:13708 CHEBI:22182 CHEBI:2398 CHEBI:40571 Beilstein:635680 CAS:67-64-1 Gmelin:1466 HMDB:HMDB0001659 KEGG:C00207 KEGG:D02311 LIPID_MAPS_instance:LMFA12000057 MetaCyc:ACETONE PDBeChem:ACN PMID:17190852 PMID:17347819 Reaxys:635680 UM-BBD_compID:c0556 Wikipedia:Acetone ACETONE Acetone acetone propan-2-one chebi_ontology 2-Propanone Aceton Azeton Dimethyl ketone Dimethylketon Propanon Pyroacetic ether beta-Ketopropane dimethylcetone dimethylketone methyl ketone propanone CHEBI:15347 acetone Beilstein:635680 Beilstein CAS:67-64-1 ChemIDplus CAS:67-64-1 KEGG COMPOUND CAS:67-64-1 NIST Chemistry WebBook Gmelin:1466 Gmelin LIPID_MAPS_instance:LMFA12000057 LIPID MAPS PMID:17190852 Europe PMC PMID:17347819 Europe PMC Reaxys:635680 Reaxys UM-BBD_compID:c0556 UM-BBD ACETONE PDBeChem Acetone KEGG_COMPOUND acetone ChEBI acetone UniProt propan-2-one IUPAC 2-Propanone KEGG_COMPOUND Aceton ChemIDplus Azeton ChEBI Dimethyl ketone KEGG_COMPOUND Dimethylketon ChEBI Propanon ChEBI Pyroacetic ether HMDB beta-Ketopropane HMDB dimethylcetone ChEBI dimethylketone MetaCyc methyl ketone ChemIDplus propanone ChemIDplus 0 C4H7NO InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N 85.10452 85.05276 CC(C)(O)C#N CHEBI:11581 CHEBI:11597 CHEBI:13709 CHEBI:22184 CHEBI:2399 CHEBI:41622 CAS:75-86-5 DrugBank:DB02203 KEGG:C02659 2-Hydroxy-2-methylpropanenitrile 2-hydroxy-2-methylpropanenitrile chebi_ontology 2-Hydroxyisobutyronitrile 2-Methyllactonitrile Acetone cyanhydrin Acetone cyanohydrin acetone-cyanohydrin alpha-Hydroxyisobutyronitrile CHEBI:15348 2-hydroxy-2-methylpropanenitrile CAS:75-86-5 KEGG COMPOUND 2-Hydroxy-2-methylpropanenitrile KEGG_COMPOUND 2-hydroxy-2-methylpropanenitrile IUPAC 2-hydroxy-2-methylpropanenitrile UniProt 2-Hydroxyisobutyronitrile KEGG_COMPOUND 2-Methyllactonitrile KEGG_COMPOUND Acetone cyanhydrin KEGG_COMPOUND Acetone cyanohydrin KEGG_COMPOUND acetone-cyanohydrin ChEBI alpha-Hydroxyisobutyronitrile KEGG_COMPOUND A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. +1 C5H14NO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N 104.17080 104.10699 C[N+](C)(C)CCO CHEBI:13985 CHEBI:23212 CHEBI:3665 CHEBI:41524 Beilstein:1736748 CAS:62-49-7 DrugBank:DB00122 Drug_Central:3097 ECMDB:ECMDB00097 Gmelin:324597 HMDB:HMDB0000097 KEGG:C00114 KEGG:D07690 KNApSAcK:C00007298 MetaCyc:CHOLINE PDBeChem:CHT PMID:10930630 PMID:12826235 PMID:12946691 PMID:14972364 PMID:16210714 PMID:17087106 PMID:17283071 PMID:17344490 PMID:18204095 PMID:18230680 PMID:18786517 PMID:18786520 PMID:19246089 PMID:20038853 PMID:20446114 PMID:22770225 PMID:22961562 PMID:23095202 PMID:23616508 PMID:23637565 PMID:23733158 PMID:6420466 PMID:7590654 PMID:9517478 Reaxys:1736748 Wikipedia:Choline YMDB:YMDB00227 2-hydroxy-N,N,N-trimethylethanaminium Choline choline chebi_ontology Bilineurine CHOLINE ION N,N,N-trimethylethanol-ammonium N-trimethylethanolamine trimethylethanolamine CHEBI:15354 choline Beilstein:1736748 Beilstein CAS:62-49-7 ChemIDplus CAS:62-49-7 KEGG COMPOUND Drug_Central:3097 DrugCentral Gmelin:324597 Gmelin PMID:10930630 Europe PMC PMID:12826235 Europe PMC PMID:12946691 Europe PMC PMID:14972364 Europe PMC PMID:16210714 Europe PMC PMID:17087106 Europe PMC PMID:17283071 Europe PMC PMID:17344490 Europe PMC PMID:18204095 Europe PMC PMID:18230680 Europe PMC PMID:18786517 Europe PMC PMID:18786520 Europe PMC PMID:19246089 Europe PMC PMID:20038853 Europe PMC PMID:20446114 Europe PMC PMID:22770225 Europe PMC PMID:22961562 Europe PMC PMID:23095202 Europe PMC PMID:23616508 Europe PMC PMID:23637565 Europe PMC PMID:23733158 Europe PMC PMID:6420466 Europe PMC PMID:7590654 Europe PMC PMID:9517478 Europe PMC Reaxys:1736748 Reaxys 2-hydroxy-N,N,N-trimethylethanaminium IUPAC Choline KEGG_COMPOUND choline UniProt Bilineurine KEGG_COMPOUND CHOLINE ION PDBeChem N,N,N-trimethylethanol-ammonium ChEBI N-trimethylethanolamine ChEBI trimethylethanolamine ChEBI Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. +1 C7H16NO2 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N 146.20748 146.11756 CC(=O)OCC[N+](C)(C)C CHEBI:12686 CHEBI:13715 CHEBI:22197 CHEBI:2416 CHEBI:40559 Beilstein:1764436 CAS:51-84-3 DrugBank:DB03128 Drug_Central:65 Gmelin:326108 KEGG:C01996 LINCS:LSM-5888 PDBeChem:ACH PMID:14764638 PMID:15014918 PMID:15231705 PMID:15361288 PMID:18050502 PMID:18407448 PMID:19255787 PMID:20963497 PMID:21130809 PMID:21246223 PMID:21545631 PMID:21601579 Wikipedia:Acetylcholine 2-acetyloxy-N,N,N-trimethylethanaminium ACETYLCHOLINE Acetylcholine acetylcholine chebi_ontology ACh Azetylcholin O-Acetylcholine choline acetate CHEBI:15355 acetylcholine Beilstein:1764436 ChemIDplus CAS:51-84-3 ChemIDplus CAS:51-84-3 KEGG COMPOUND Drug_Central:65 DrugCentral Gmelin:326108 Gmelin PMID:14764638 Europe PMC PMID:15014918 Europe PMC PMID:15231705 Europe PMC PMID:15361288 Europe PMC PMID:18050502 Europe PMC PMID:18407448 Europe PMC PMID:19255787 Europe PMC PMID:20963497 Europe PMC PMID:21130809 Europe PMC PMID:21246223 Europe PMC PMID:21545631 Europe PMC PMID:21601579 Europe PMC 2-acetyloxy-N,N,N-trimethylethanaminium IUPAC ACETYLCHOLINE PDBeChem Acetylcholine KEGG_COMPOUND acetylcholine UniProt ACh ChemIDplus Azetylcholin ChEBI O-Acetylcholine KEGG_COMPOUND choline acetate ChemIDplus A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N 121.15922 121.01975 NC(CS)C(O)=O CHEBI:14061 CHEBI:23508 CHEBI:4050 Beilstein:1721406 CAS:3374-22-9 Gmelin:2933 KEGG:C00736 KNApSAcK:C00001351 KNApSAcK:C00007323 PMID:17439666 PMID:25181601 Reaxys:1721406 Wikipedia:Cysteine Cysteine cysteine chebi_ontology 2-Amino-3-mercaptopropionic acid 2-amino-3-mercaptopropanoic acid 2-amino-3-sulfanylpropanoic acid C Cys Cystein Hcys Zystein cisteina CHEBI:15356 cysteine Beilstein:1721406 Beilstein CAS:3374-22-9 ChemIDplus CAS:3374-22-9 KEGG COMPOUND CAS:3374-22-9 NIST Chemistry WebBook Gmelin:2933 Gmelin PMID:17439666 Europe PMC PMID:25181601 Europe PMC Reaxys:1721406 Reaxys Cysteine KEGG_COMPOUND cysteine ChEBI cysteine IUPAC 2-Amino-3-mercaptopropionic acid KEGG_COMPOUND 2-amino-3-mercaptopropanoic acid JCBN 2-amino-3-sulfanylpropanoic acid IUPAC C ChEBI Cys ChEBI Cystein ChEBI Hcys IUPAC Zystein ChEBI cisteina ChEBI A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. 0 C9H8O4 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N 180.15740 180.04226 CC(=O)Oc1ccccc1C(O)=O CHEBI:22188 CHEBI:22203 CHEBI:2890 CHEBI:40705 CHEBI:71414 Beilstein:779271 CAS:50-78-2 DrugBank:DB00945 Drug_Central:74 Gmelin:218864 HMDB:HMDB0001879 KEGG:C01405 KEGG:D00109 LINCS:LSM-5288 MetaCyc:CPD-524 PDBeChem:AIN PMID:11203441 PMID:11402787 PMID:11597554 PMID:11733186 PMID:12852484 PMID:14753751 PMID:15542410 PMID:15590729 PMID:1650428 PMID:18226435 PMID:18335236 PMID:18631321 PMID:19010312 PMID:19386367 PMID:19706045 PMID:21699808 PMID:22866967 PMID:445303 Reaxys:779271 Wikipedia:Aspirin 2-(acetyloxy)benzoic acid Acetylsalicylic acid chebi_ontology 2-(ACETYLOXY)BENZOIC ACID 2-Acetoxybenzenecarboxylic acid 2-acetoxybenzoic acid ASA Acetylsalicylate Acetylsalicylsaeure Aspirin Azetylsalizylsaeure Easprin O-acetylsalicylic acid acide 2-(acetyloxy)benzoique acide acetylsalicylique acido acetilsalicilico acidum acetylsalicylicum o-acetoxybenzoic acid o-carboxyphenyl acetate salicylic acid acetate CHEBI:15365 acetylsalicylic acid Beilstein:779271 Beilstein CAS:50-78-2 ChemIDplus CAS:50-78-2 KEGG COMPOUND CAS:50-78-2 NIST Chemistry WebBook Drug_Central:74 DrugCentral Gmelin:218864 Gmelin PMID:11203441 Europe PMC PMID:11402787 Europe PMC PMID:11597554 Europe PMC PMID:11733186 Europe PMC PMID:12852484 Europe PMC PMID:14753751 Europe PMC PMID:15542410 Europe PMC PMID:15590729 Europe PMC PMID:1650428 Europe PMC PMID:18226435 Europe PMC PMID:18335236 Europe PMC PMID:18631321 Europe PMC PMID:19010312 Europe PMC PMID:19386367 Europe PMC PMID:19706045 Europe PMC PMID:21699808 Europe PMC PMID:22866967 Europe PMC PMID:445303 Europe PMC Reaxys:779271 Reaxys 2-(acetyloxy)benzoic acid IUPAC Acetylsalicylic acid KEGG_COMPOUND 2-(ACETYLOXY)BENZOIC ACID PDBeChem 2-Acetoxybenzenecarboxylic acid KEGG_COMPOUND 2-acetoxybenzoic acid ChemIDplus ASA ChemIDplus Acetylsalicylate KEGG_COMPOUND Acetylsalicylsaeure ChemIDplus Aspirin KEGG_COMPOUND Azetylsalizylsaeure ChEBI Easprin KEGG_DRUG O-acetylsalicylic acid ChemIDplus acide 2-(acetyloxy)benzoique IUPAC acide acetylsalicylique ChemIDplus acido acetilsalicilico NIST_Chemistry_WebBook acidum acetylsalicylicum NIST_Chemistry_WebBook o-acetoxybenzoic acid NIST_Chemistry_WebBook o-carboxyphenyl acetate NIST_Chemistry_WebBook salicylic acid acetate ChemIDplus A simple monocarboxylic acid containing two carbons. acetic acid http://langual.org 0 C2H4O2 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) QTBSBXVTEAMEQO-UHFFFAOYSA-N 60.05200 60.02113 CC(O)=O CHEBI:22169 CHEBI:2387 CHEBI:40486 Beilstein:506007 CAS:64-19-7 Codex::260 Drug_Central:4211 Europe::260 Gmelin:1380 HMDB:HMDB0000042 KEGG:C00033 KEGG:D00010 KNApSAcK:C00001176 LIPID_MAPS_instance:LMFA01010002 MetaCyc:ACET PDBeChem:ACT PDBeChem:ACY PMID:12005138 PMID:15107950 PMID:16630552 PMID:16774200 PMID:17190852 PMID:19416101 PMID:19469536 PMID:22153255 PMID:22173419 PPDB:1333 Reaxys:506007 Wikipedia:Acetic_acid http://www.langual.org/langual_thesaurus.asp?termid=B2977 ACETIC ACID Acetic acid acetic acid chebi_ontology AcOH CH3-COOH CH3CO2H E 260 E-260 E260 Essigsaeure Ethanoic acid Ethylic acid HOAc INS No. 260 MeCO2H MeCOOH Methanecarboxylic acid acide acetique ethoic acid acetic acid, glacial CHEBI:15366 LanguaL term definition: Food additive; technological purpose(s): acidity regulator, preservative. acetic acid acetic acid Beilstein:506007 Beilstein CAS:64-19-7 ChemIDplus CAS:64-19-7 KEGG COMPOUND CAS:64-19-7 NIST Chemistry WebBook Drug_Central:4211 DrugCentral Gmelin:1380 Gmelin LIPID_MAPS_instance:LMFA01010002 LIPID MAPS PMID:12005138 Europe PMC PMID:15107950 Europe PMC PMID:16630552 Europe PMC PMID:16774200 Europe PMC PMID:17190852 Europe PMC PMID:19416101 Europe PMC PMID:19469536 Europe PMC PMID:22153255 Europe PMC PMID:22173419 Europe PMC Reaxys:506007 Reaxys ACETIC ACID PDBeChem Acetic acid KEGG_COMPOUND acetic acid IUPAC AcOH ChEBI CH3-COOH IUPAC CH3CO2H ChEBI E 260 ChEBI E-260 ChEBI E260 ChEBI Essigsaeure ChEBI Ethanoic acid KEGG_COMPOUND Ethylic acid ChemIDplus HOAc ChEBI INS No. 260 ChEBI MeCO2H ChEBI MeCOOH ChEBI Methanecarboxylic acid ChemIDplus acide acetique ChemIDplus ethoic acid ChEBI A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. 0 C20H28O2 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N 300.43512 300.20893 CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O CHEBI:45376 CHEBI:8815 Beilstein:2057223 CAS:302-79-4 DrugBank:DB00755 Drug_Central:2722 FooDB:FDB022710 HMDB:HMDB0001852 KEGG:C00777 KEGG:D00094 LIPID_MAPS_instance:LMPR01090019 PDBeChem:REA PMID:10022884 PMID:10970886 PMID:11073974 PMID:11214352 PMID:11332619 PMID:11343416 PMID:11437362 PMID:11556813 PMID:11722649 PMID:11896294 PMID:11904404 PMID:12958591 PMID:14581379 PMID:14605492 PMID:14627725 PMID:14704332 PMID:14705145 PMID:14978018 PMID:15194426 PMID:15318809 PMID:15327395 PMID:15359008 PMID:15376324 PMID:15476854 PMID:15537748 PMID:15539337 PMID:15675886 PMID:15839997 PMID:16569247 PMID:16685080 PMID:16688769 PMID:16720557 PMID:16819260 PMID:16847436 PMID:16920920 PMID:17073551 PMID:17166212 PMID:17204142 PMID:17447762 PMID:18052213 PMID:18085670 PMID:18162363 PMID:18183617 PMID:18318655 PMID:18322276 PMID:18400206 PMID:18404486 PMID:18440196 PMID:18678272 PMID:18800767 PMID:18819820 PMID:18977311 PMID:19018099 PMID:19112091 PMID:19144697 PMID:19427305 PMID:19587328 PMID:19597529 PMID:19814868 PMID:19841174 PMID:21898109 PMID:21924320 PMID:21993673 PMID:22134377 PMID:22177959 PMID:22180426 PMID:22244299 PMID:22261335 PMID:22428994 PMID:22514600 PMID:22532966 PMID:22534100 PMID:22538278 PMID:22741806 PMID:27759097 PMID:29492455 PMID:33662750 PMID:33820492 PMID:34050114 PMID:34050360 PMID:34091189 PMID:7501014 PMID:7704533 PMID:7961949 Reaxys:2057223 Wikipedia:Retinoic_acid Wikipedia:Tretinoin (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid all-trans-retinoic acid chebi_ontology (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid AGN 100335 Acide retinoique (French) Altreno Atralin Avita Betarretin Biacna Cordes vas Dermairol Refissa Renova Retin-A Retisol-A Ro 1-5488 Stieva-A Tretin M Tri-luma Veltin Vesanoid all-(E)-retinoic acid all-trans retinoic acid all-trans-beta-Retinoic acid all-trans-tretinoin all-trans-vitamin A acid all-trans-vitamin A1 acid beta-Retinoic acid retinoic acid trans-retinoic acid tretinoin tretinoina tretinoine tretinoinum vitamin A acid CHEBI:15367 all-trans-retinoic acid Beilstein:2057223 Beilstein CAS:302-79-4 ChemIDplus CAS:302-79-4 KEGG COMPOUND Drug_Central:2722 DrugCentral LIPID_MAPS_instance:LMPR01090019 LIPID MAPS PMID:10022884 Europe PMC PMID:10970886 Europe PMC PMID:11073974 Europe PMC PMID:11214352 Europe PMC PMID:11332619 Europe PMC PMID:11343416 Europe PMC PMID:11437362 Europe PMC PMID:11556813 Europe PMC PMID:11722649 Europe PMC PMID:11896294 Europe PMC PMID:11904404 Europe PMC PMID:12958591 Europe PMC PMID:14581379 Europe PMC PMID:14605492 Europe PMC PMID:14627725 Europe PMC PMID:14704332 Europe PMC PMID:14705145 Europe PMC PMID:14978018 Europe PMC PMID:15194426 Europe PMC PMID:15318809 Europe PMC PMID:15327395 Europe PMC PMID:15359008 Europe PMC PMID:15376324 Europe PMC PMID:15476854 Europe PMC PMID:15537748 Europe PMC PMID:15539337 Europe PMC PMID:15675886 Europe PMC PMID:15839997 Europe PMC PMID:16569247 Europe PMC PMID:16685080 Europe PMC PMID:16688769 Europe PMC PMID:16720557 Europe PMC PMID:16819260 Europe PMC PMID:16847436 Europe PMC PMID:16920920 Europe PMC PMID:17073551 Europe PMC PMID:17166212 Europe PMC PMID:17204142 Europe PMC PMID:17447762 Europe PMC PMID:18052213 Europe PMC PMID:18085670 Europe PMC PMID:18162363 Europe PMC PMID:18183617 Europe PMC PMID:18318655 Europe PMC PMID:18322276 Europe PMC PMID:18400206 Europe PMC PMID:18404486 Europe PMC PMID:18440196 Europe PMC PMID:18678272 Europe PMC PMID:18800767 Europe PMC PMID:18819820 Europe PMC PMID:18977311 Europe PMC PMID:19018099 Europe PMC PMID:19112091 Europe PMC PMID:19144697 Europe PMC PMID:19427305 Europe PMC PMID:19587328 Europe PMC PMID:19597529 Europe PMC PMID:19814868 Europe PMC PMID:19841174 Europe PMC PMID:21898109 Europe PMC PMID:21924320 Europe PMC PMID:21993673 Europe PMC PMID:22134377 Europe PMC PMID:22177959 Europe PMC PMID:22180426 Europe PMC PMID:22244299 Europe PMC PMID:22261335 Europe PMC PMID:22428994 Europe PMC PMID:22514600 Europe PMC PMID:22532966 Europe PMC PMID:22534100 Europe PMC PMID:22538278 Europe PMC PMID:22741806 Europe PMC PMID:27759097 Europe PMC PMID:29492455 Europe PMC PMID:33662750 Europe PMC PMID:33820492 Europe PMC PMID:34050114 Europe PMC PMID:34050360 Europe PMC PMID:34091189 Europe PMC PMID:7501014 Europe PMC PMID:7704533 Europe PMC PMID:7961949 Europe PMC Reaxys:2057223 Reaxys (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid IUPAC all-trans-retinoic acid KEGG_COMPOUND (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid ChEBI (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid KEGG_COMPOUND 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid KEGG_COMPOUND 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid ChemIDplus 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid LIPID_MAPS AGN 100335 KEGG_COMPOUND Acide retinoique (French) KEGG_COMPOUND Altreno DrugBank Atralin ChemIDplus Avita ChemIDplus Betarretin ChemIDplus Biacna DrugBank Cordes vas ChemIDplus Dermairol ChemIDplus Refissa ChemIDplus Renova DrugBank Retin-A DrugBank Retisol-A DrugBank Ro 1-5488 KEGG_COMPOUND Stieva-A DrugBank Tretin M KEGG_COMPOUND Tri-luma DrugBank Veltin DrugBank Vesanoid DrugBank all-(E)-retinoic acid KEGG_COMPOUND all-trans retinoic acid ChemIDplus all-trans-beta-Retinoic acid KEGG_COMPOUND all-trans-tretinoin KEGG_COMPOUND all-trans-vitamin A acid KEGG_COMPOUND all-trans-vitamin A1 acid KEGG_COMPOUND beta-Retinoic acid KEGG_COMPOUND retinoic acid KEGG_COMPOUND trans-retinoic acid KEGG_COMPOUND tretinoin WHO_MedNet tretinoina WHO_MedNet tretinoine WHO_MedNet tretinoinum WHO_MedNet vitamin A acid KEGG_COMPOUND acrolein A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides. CHEBI:13723 CHEBI:22220 CHEBI:2445 CAS:1402-38-6 KEGG:C01775 Actinomycin chebi_ontology actinomycins CHEBI:15369 actinomycin CAS:1402-38-6 ChemIDplus CAS:1402-38-6 KEGG COMPOUND Actinomycin KEGG_COMPOUND actinomycins ChEBI An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. 0 H2O InChI=1S/H2O/h1H2 XLYOFNOQVPJJNP-UHFFFAOYSA-N 18.01530 18.01056 [H]O[H] CHEBI:10743 CHEBI:13352 CHEBI:27313 CHEBI:42043 CHEBI:42857 CHEBI:43228 CHEBI:44292 CHEBI:44701 CHEBI:44819 CHEBI:5585 Beilstein:3587155 CAS:7732-18-5 Gmelin:117 HMDB:HMDB0002111 KEGG:C00001 KEGG:D00001 MetaCyc:WATER MolBase:1 PDBeChem:HOH Reaxys:3587155 Wikipedia:Water WATER Water oxidane water chebi_ontology BOUND WATER H2O HOH Wasser [OH2] acqua agua aqua dihydridooxygen dihydrogen oxide eau hydrogen hydroxide CHEBI:15377 water water Beilstein:3587155 Beilstein Beilstein:3587155 Beilstein CAS:7732-18-5 ChemIDplus CAS:7732-18-5 KEGG COMPOUND CAS:7732-18-5 NIST Chemistry WebBook CAS:7732-18-5 ChemIDplus CAS:7732-18-5 KEGG COMPOUND CAS:7732-18-5 NIST Chemistry WebBook Gmelin:117 Gmelin Gmelin:117 Gmelin Reaxys:3587155 Reaxys Reaxys:3587155 Reaxys WATER PDBeChem Water KEGG_COMPOUND oxidane IUPAC water IUPAC BOUND WATER PDBeChem H2O KEGG_COMPOUND H2O UniProt HOH ChEBI Wasser ChEBI [OH2] IUPAC acqua ChEBI agua ChEBI aqua ChEBI dihydridooxygen IUPAC dihydrogen oxide IUPAC eau ChEBI hydrogen hydroxide ChEBI 0 O2 InChI=1S/O2/c1-2 MYMOFIZGZYHOMD-UHFFFAOYSA-N 31.998 31.98983 O=O CHEBI:10745 CHEBI:13416 CHEBI:23833 CHEBI:25366 CHEBI:30491 CHEBI:44742 CHEBI:7860 CAS:7782-44-7 Gmelin:485 HMDB:HMDB0001377 KEGG:C00007 KEGG:D00003 MetaCyc:OXYGEN-MOLECULE MolBase:750 PDBeChem:OXY PMID:10906528 PMID:16977326 PMID:18210929 PMID:18638417 PMID:19840863 PMID:7710549 PMID:9463773 Wikipedia:Oxygen dioxygen chebi_ontology Disauerstoff E 948 E-948 E948 O2 OXYGEN MOLECULE Oxygen [OO] dioxygene molecular oxygen CHEBI:15379 dioxygen CAS:7782-44-7 ChemIDplus CAS:7782-44-7 KEGG COMPOUND CAS:7782-44-7 NIST Chemistry WebBook Gmelin:485 Gmelin PMID:10906528 Europe PMC PMID:16977326 Europe PMC PMID:18210929 Europe PMC PMID:18638417 Europe PMC PMID:19840863 Europe PMC PMID:7710549 Europe PMC PMID:9463773 Europe PMC dioxygen IUPAC Disauerstoff ChEBI E 948 ChEBI E-948 ChEBI E948 ChEBI O2 IUPAC O2 KEGG_COMPOUND O2 UniProt OXYGEN MOLECULE PDBeChem Oxygen KEGG_COMPOUND [OO] MolBase dioxygene ChEBI molecular oxygen ChEBI A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. 0 C10H15NO InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N 165.23220 165.11536 CN[C@@H](C)[C@H](O)c1ccccc1 CHEBI:10776 CHEBI:132176 CHEBI:18483 CHEBI:4801 CAS:299-42-3 Chemspider:4856 DrugBank:DB01364 Drug_Central:1024 Gmelin:261389 KEGG:C01575 KEGG:D00124 KNApSAcK:C00001409 PMID:13359219 PMID:13809594 PMID:21465337 PMID:25660335 PMID:27662264 PMID:27846433 Reaxys:2208730 VSDB:2959 Wikipedia:Ephedrine (-)-Ephedrine (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol chebi_ontology (1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane Ephedrine L(-)-ephedrine L-Ephedrine L-erythro-2-(methylamino)-1-phenylpropan-1-ol l-ephedrine CHEBI:15407 (-)-ephedrine CAS:299-42-3 ChemIDplus CAS:299-42-3 KEGG COMPOUND CAS:299-42-3 NIST Chemistry WebBook Drug_Central:1024 DrugCentral Gmelin:261389 Gmelin PMID:13359219 Europe PMC PMID:13809594 Europe PMC PMID:21465337 Europe PMC PMID:25660335 Europe PMC PMID:27662264 Europe PMC PMID:27846433 Europe PMC Reaxys:2208730 Reaxys (-)-Ephedrine KEGG_COMPOUND (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol IUPAC (1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane ChEBI Ephedrine KEGG_COMPOUND L(-)-ephedrine ChemIDplus L-Ephedrine KEGG_COMPOUND L-erythro-2-(methylamino)-1-phenylpropan-1-ol NIST_Chemistry_WebBook l-ephedrine ChemIDplus An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. 0 C10H16N5O13P3 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N 507.18100 506.99575 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O CHEBI:10789 CHEBI:10841 CHEBI:13236 CHEBI:22249 CHEBI:2359 CHEBI:40938 Beilstein:73010 CAS:56-65-5 DrugBank:DB00171 Drug_Central:91 Gmelin:34857 HMDB:HMDB0000538 KEGG:C00002 KEGG:D08646 KNApSAcK:C00001491 PDBeChem:ATP Patent:US3079379 Reaxys:73010 Wikipedia:Adenosine_triphosphate ATP adenosine 5'-(tetrahydrogen triphosphate) chebi_ontology ADENOSINE-5'-TRIPHOSPHATE Adenosine 5'-triphosphate Adenosine triphosphate H4atp CHEBI:15422 ATP Beilstein:73010 Beilstein CAS:56-65-5 ChemIDplus CAS:56-65-5 KEGG COMPOUND Drug_Central:91 DrugCentral Gmelin:34857 Gmelin Reaxys:73010 Reaxys ATP KEGG_COMPOUND adenosine 5'-(tetrahydrogen triphosphate) IUPAC ADENOSINE-5'-TRIPHOSPHATE PDBeChem Adenosine 5'-triphosphate KEGG_COMPOUND Adenosine triphosphate ChemIDplus H4atp IUPAC The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. 0 C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N 75.06664 75.03203 NCC(O)=O CHEBI:10792 CHEBI:14344 CHEBI:24368 CHEBI:42964 CHEBI:5460 Beilstein:635782 CAS:56-40-6 DrugBank:DB00145 Drug_Central:1319 ECMDB:ECMDB00123 Gmelin:1808 HMDB:HMDB0000123 KEGG:C00037 KEGG:D00011 KNApSAcK:C00001361 MetaCyc:GLY PDBeChem:GLY PMID:10930630 PMID:11019925 PMID:11174716 PMID:11542461 PMID:11806864 PMID:12631515 PMID:12754315 PMID:12770151 PMID:12921899 PMID:15331688 PMID:15388434 PMID:15710237 PMID:16105183 PMID:16151895 PMID:16214212 PMID:16417482 PMID:16444815 PMID:16664855 PMID:16901953 PMID:16918424 PMID:16986325 PMID:16998855 PMID:17154252 PMID:17383967 PMID:17582620 PMID:17970719 PMID:18079355 PMID:18396796 PMID:18440992 PMID:18593588 PMID:18816054 PMID:18840508 PMID:19028609 PMID:19120667 PMID:19449910 PMID:19526731 PMID:19544666 PMID:19738917 PMID:19916621 PMID:19924257 PMID:21751272 PMID:22044190 PMID:22079563 PMID:22234938 PMID:22264337 PMID:22293292 PMID:22401276 PMID:22434786 Reaxys:635782 Wikipedia:Glycine YMDB:YMDB00016 GLYCINE Glycine aminoacetic acid glycine chebi_ontology Aminoacetic acid Aminoessigsaeure G Gly Glycin Glycocoll Glykokoll Glyzin H2N-CH2-COOH Hgly Leimzucker aminoethanoic acid CHEBI:15428 glycine Beilstein:635782 Beilstein CAS:56-40-6 ChemIDplus CAS:56-40-6 KEGG COMPOUND CAS:56-40-6 NIST Chemistry WebBook Drug_Central:1319 DrugCentral Gmelin:1808 Gmelin PMID:10930630 Europe PMC PMID:11019925 Europe PMC PMID:11174716 Europe PMC PMID:11542461 Europe PMC PMID:11806864 Europe PMC PMID:12631515 Europe PMC PMID:12754315 Europe PMC PMID:12770151 Europe PMC PMID:12921899 Europe PMC PMID:15331688 Europe PMC PMID:15388434 Europe PMC PMID:15710237 Europe PMC PMID:16105183 Europe PMC PMID:16151895 Europe PMC PMID:16214212 Europe PMC PMID:16417482 Europe PMC PMID:16444815 Europe PMC PMID:16664855 Europe PMC PMID:16901953 Europe PMC PMID:16918424 Europe PMC PMID:16986325 Europe PMC PMID:16998855 Europe PMC PMID:17154252 Europe PMC PMID:17383967 Europe PMC PMID:17582620 Europe PMC PMID:17970719 Europe PMC PMID:18079355 Europe PMC PMID:18396796 Europe PMC PMID:18440992 Europe PMC PMID:18593588 Europe PMC PMID:18816054 Europe PMC PMID:18840508 Europe PMC PMID:19028609 Europe PMC PMID:19120667 Europe PMC PMID:19449910 Europe PMC PMID:19526731 Europe PMC PMID:19544666 Europe PMC PMID:19738917 Europe PMC PMID:19916621 Europe PMC PMID:19924257 Europe PMC PMID:21751272 Europe PMC PMID:22044190 Europe PMC PMID:22079563 Europe PMC PMID:22234938 Europe PMC PMID:22264337 Europe PMC PMID:22293292 Europe PMC PMID:22401276 Europe PMC PMID:22434786 Europe PMC Reaxys:635782 Reaxys GLYCINE PDBeChem Glycine KEGG_COMPOUND aminoacetic acid IUPAC glycine IUPAC Aminoacetic acid KEGG_COMPOUND Aminoessigsaeure ChEBI G ChEBI Gly KEGG_COMPOUND Glycin ChemIDplus Glycocoll ChemIDplus Glykokoll ChEBI Glyzin ChEBI H2N-CH2-COOH IUPAC Hgly IUPAC Leimzucker ChemIDplus aminoethanoic acid ChEBI aminoethanoic acid JCBN A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. 0 C30H50 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ YYGNTYWPHWGJRM-AAJYLUCBSA-N 410.730 410.39125 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C CHEBI:10795 CHEBI:10843 CHEBI:15104 CHEBI:26746 CHEBI:9245 Beilstein:1728920 CAS:111-02-4 HMDB:HMDB0000256 KEGG:C00751 KNApSAcK:C00003755 LIPID_MAPS_instance:LMPR0106010002 MetaCyc:SQUALENE PDBeChem:SQL PMID:16341241 PMID:23625688 PMID:24362891 PMID:25286851 PMID:25286853 PMID:25987292 Wikipedia:Squalene (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene Squalene squalene chebi_ontology (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene Spinacene Supraene CHEBI:15440 squalene Beilstein:1728920 Beilstein CAS:111-02-4 ChemIDplus CAS:111-02-4 KEGG COMPOUND CAS:111-02-4 NIST Chemistry WebBook LIPID_MAPS_instance:LMPR0106010002 LIPID MAPS PMID:16341241 Europe PMC PMID:23625688 Europe PMC PMID:24362891 Europe PMC PMID:25286851 Europe PMC PMID:25286853 Europe PMC PMID:25987292 Europe PMC (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene IUPAC Squalene KEGG_COMPOUND squalene UniProt (all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene NIST_Chemistry_WebBook Spinacene KEGG_COMPOUND Supraene KEGG_COMPOUND (C12H20O11)n CHEBI:10799 CHEBI:10845 CHEBI:169 CHEBI:18519 CHEBI:24854 CAS:9005-80-5 DrugBank:DB00638 KEGG:C03323 KEGG:D00171 KEGG:G10497 (2->1)-beta-D-fructofuranan Inulin chebi_ontology (1,2-beta-D-Fructosyl)n (1,2-beta-D-fructosyl)n (2,1-beta-D-Fructosyl)n (2,1-beta-D-fructosyl)n CHEBI:15443 inulin inulin The D-enantiomer of alanine. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 QNAYBMKLOCPYGJ-UWTATZPHSA-N 89.09322 89.04768 C[C@@H](N)C(O)=O CHEBI:10840 CHEBI:12899 CHEBI:20893 CHEBI:4087 CHEBI:41756 CHEBI:41798 CHEBI:41848 CHEBI:41877 Beilstein:1720249 CAS:338-69-2 DrugBank:DB01786 ECMDB:ECMDB01310 Gmelin:82157 HMDB:HMDB0001310 KEGG:C00133 KNApSAcK:C00019654 MetaCyc:D-ALANINE PDBeChem:DAL PMID:10977898 PMID:1450921 PMID:22005737 PMID:22075031 PMID:22123251 PMID:22313760 PMID:3275662 Reaxys:1720249 YMDB:YMDB00993 D-Alanine D-alanine chebi_ontology (2R)-2-aminopropanoic acid (R)-2-aminopropanoic acid (R)-alanine D-2-Aminopropionic acid D-Ala D-Alanin D-alpha-alanine D-alpha-aminopropionic acid DAL CHEBI:15570 D-alanine Beilstein:1720249 Beilstein CAS:338-69-2 ChemIDplus CAS:338-69-2 KEGG COMPOUND CAS:338-69-2 NIST Chemistry WebBook Gmelin:82157 Gmelin PMID:10977898 Europe PMC PMID:1450921 Europe PMC PMID:22005737 Europe PMC PMID:22075031 Europe PMC PMID:22123251 Europe PMC PMID:22313760 Europe PMC PMID:3275662 Europe PMC Reaxys:1720249 Reaxys D-Alanine KEGG_COMPOUND D-alanine IUPAC (2R)-2-aminopropanoic acid IUPAC (R)-2-aminopropanoic acid ChEBI (R)-alanine NIST_Chemistry_WebBook D-2-Aminopropionic acid KEGG_COMPOUND D-Ala KEGG_COMPOUND D-Alanin ChEBI D-alpha-alanine NIST_Chemistry_WebBook D-alpha-aminopropionic acid ChEBI DAL PDBeChem 0 H4N2 InChI=1S/H4N2/c1-2/h1-2H2 OAKJQQAXSVQMHS-UHFFFAOYSA-N 32.04524 32.03745 NN CHEBI:10842 CHEBI:14413 CHEBI:24630 CHEBI:5777 Beilstein:878137 CAS:302-01-2 Gmelin:190 KEGG:C05361 UM-BBD_compID:c0651 Hydrazine diazane hydrazine chebi_ontology H2NNH2 Hydrazin N2H4 diamine nitrogen hydride CHEBI:15571 hydrazine Beilstein:878137 Beilstein CAS:302-01-2 ChemIDplus CAS:302-01-2 KEGG COMPOUND Gmelin:190 Gmelin UM-BBD_compID:c0651 UM-BBD Hydrazine KEGG_COMPOUND diazane IUPAC hydrazine IUPAC hydrazine UniProt H2NNH2 IUPAC Hydrazin ChEBI N2H4 IUPAC diamine ChemIDplus nitrogen hydride ChemIDplus A peptide zwitterion obtained from the tranfer of a proton from the carboxy group to the amino group of any tripeptide. It contains an equal number of positively-charged and negatively-charged functional groups. Major structure at pH 7.3. 0 C6H8N3O4R3 186.146 186.05148 C(=O)([C@@H]([NH3+])*)N[C@H](C(=O)N[C@H](C(=O)[O-])*)* chebi_ontology L-amino acid tripeptide zwitterion L-amino acid tripeptide zwitterions amino acid tripeptide zwitterion amino acid tripeptide zwitterions an L-amino acid tripeptide CHEBI:155837 tripeptide zwitterion L-amino acid tripeptide zwitterion ChEBI L-amino acid tripeptide zwitterions ChEBI amino acid tripeptide zwitterion ChEBI amino acid tripeptide zwitterions ChEBI an L-amino acid tripeptide UniProt copper(II) phthalocyanine copper tetrapyrrole A group of compounds based on the naphthalene ring system where one or more hydrogen atoms have been replaced by chlorine. The generic molecular formula is C10H8-nCln, where n = 1-8. There are 75 possible chlorinated naphthalenes and they are commonly used in the electrical industry and as additives. CAS:70776-03-3 PMID:10697135 PMID:14668151 PMID:15683156 PMID:15939452 PMID:16134358 PMID:29710642 chebi_ontology Chlorierte Naphthaline chlorinated naphthalenes chloronaphthalene chloronaphthalene derivative chloronaphthalene derivatives chloronaphthalenes naphthalene, chloro derivative naphthalene, chloro derivatives naphthalene, chloro derivs naphthalenes chlores CHEBI:156062 chlorinated naphthalene CAS:70776-03-3 ChemIDplus PMID:10697135 Europe PMC PMID:14668151 Europe PMC PMID:15683156 Europe PMC PMID:15939452 Europe PMC PMID:16134358 Europe PMC PMID:29710642 Europe PMC Chlorierte Naphthaline ChEBI chlorinated naphthalenes ChemIDplus chloronaphthalene ChEBI chloronaphthalene derivative ChEBI chloronaphthalene derivatives ChEBI chloronaphthalenes ChEBI naphthalene, chloro derivative ChEBI naphthalene, chloro derivatives ChEBI naphthalene, chloro derivs ChemIDplus naphthalenes chlores ChEBI Major microspecies at pH 7.3. +1 C5H13N2O2S InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 GHSJKUNUIHUPDF-BYPYZUCNSA-O 165.230 165.06923 [O-]C([C@H](CSCC[NH3+])[NH3+])=O MetaCyc:S-2-AMINOETHYL-L-CYSTEINE PMID:14766574 chebi_ontology S-(2-aminoethyl)-L-cysteine S-(beta-aminoethyl)-L-cysteine CHEBI:156132 L-thialysinium MetaCyc:S-2-AMINOETHYL-L-CYSTEINE SUBMITTER PMID:14766574 SUBMITTER S-(2-aminoethyl)-L-cysteine UniProt S-(beta-aminoethyl)-L-cysteine SUBMITTER Cyclobutane and its derivatives formed by substitution. chebi_ontology CHEBI:156473 cyclobutanes A dicarboxylate resulting from deprotonation of both carboxy groups of kainic acid, and protonation of its amine group. Major species at pH 7.3. -1 C10H14NO4 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 VLSMHEGGTFMBBZ-OOZYFLPDSA-M 212.226 212.09283 [NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C MetaCyc:CPD-22470 PMID:16847640 PMID:30995339 chebi_ontology kainate CHEBI:156548 kainate(1-) MetaCyc:CPD-22470 SUBMITTER PMID:16847640 SUBMITTER PMID:30995339 SUBMITTER kainate UniProt Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals. 0 C2H4O2(CH2O)n CHEBI:13755 CHEBI:22305 CHEBI:2561 KEGG:C01370 Wikipedia:Aldose Aldose chebi_ontology aldoses an aldose CHEBI:15693 aldose Aldose KEGG_COMPOUND aldoses ChEBI an aldose UniProt The L-enantiomer of homoserine. 0 C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 UKAUYVFTDYCKQA-VKHMYHEASA-N 119.11920 119.05824 N[C@@H](CCO)C(O)=O CHEBI:13123 CHEBI:21330 CHEBI:43131 CHEBI:6246 Beilstein:1721681 CAS:672-15-1 DrugBank:DB04193 HMDB:HMDB0000719 KEGG:C00263 KNApSAcK:C00001366 MetaCyc:HOMO-SER PDBeChem:HSE PMID:22770225 Reaxys:1721681 Wikipedia:Homoserine L-HOMOSERINE L-Homoserine L-homoserine chebi_ontology (2S)-2-amino-4-hydroxybutanoic acid 2-Amino-4-hydroxybutanoic acid 2-Amino-4-hydroxybutyric acid Homoserine CHEBI:15699 L-homoserine Beilstein:1721681 Beilstein CAS:672-15-1 ChemIDplus CAS:672-15-1 KEGG COMPOUND PMID:22770225 Europe PMC Reaxys:1721681 Reaxys L-HOMOSERINE PDBeChem L-Homoserine KEGG_COMPOUND L-homoserine IUPAC (2S)-2-amino-4-hydroxybutanoic acid IUPAC 2-Amino-4-hydroxybutanoic acid HMDB 2-Amino-4-hydroxybutyric acid KEGG_COMPOUND Homoserine HMDB Any alpha-amino acid having L-configuration at the alpha-carbon. 0 C2H4NO2R 74.05870 74.02420 N[C@@H]([*])C(O)=O CHEBI:13072 CHEBI:13243 CHEBI:13797 CHEBI:21224 CHEBI:6175 KEGG:C00151 L-alpha-amino acid L-alpha-amino acids chebi_ontology L-2-Amino acid L-Amino acid L-alpha-amino acids CHEBI:15705 L-alpha-amino acid L-alpha-amino acid IUPAC L-alpha-amino acids IUPAC L-2-Amino acid KEGG_COMPOUND L-Amino acid KEGG_COMPOUND L-alpha-amino acids ChEBI A methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. 0 C7H9N InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 AFBPFSWMIHJQDM-UHFFFAOYSA-N 107.15310 107.07350 CNc1ccccc1 CHEBI:12518 CHEBI:21761 CHEBI:7312 CAS:100-61-8 KEGG:C02299 PDBeChem:1MR PMID:19223035 PMID:23357676 Reaxys:741982 Wikipedia:N-Methylaniline N-Methylaniline N-methylaniline chebi_ontology (Methylamino)benzene Methylaniline Methylphenylamine Monomethylaniline N-Methyl-N-phenylamine N-Methylaminobenzene N-Methylbenzenamine N-Methylphenylamine N-Monomethylaniline N-Phenylmethylamine CHEBI:15733 N-methylaniline CAS:100-61-8 ChemIDplus CAS:100-61-8 KEGG COMPOUND PMID:19223035 Europe PMC PMID:23357676 Europe PMC Reaxys:741982 Reaxys N-Methylaniline KEGG_COMPOUND N-methylaniline UniProt (Methylamino)benzene ChemIDplus Methylaniline ChemIDplus Methylphenylamine ChemIDplus Monomethylaniline ChemIDplus N-Methyl-N-phenylamine NIST_Chemistry_WebBook N-Methylaminobenzene ChemIDplus N-Methylbenzenamine KEGG_COMPOUND N-Methylphenylamine ChemIDplus N-Monomethylaniline ChemIDplus N-Phenylmethylamine ChemIDplus A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it. 0 CH3OR 31.034 31.01839 *C(O)([H])[H] CHEBI:13676 CHEBI:14887 CHEBI:26262 CHEBI:57489 CHEBI:8406 KEGG:C00226 Primary alcohol chebi_ontology 1-Alcohol a primary alcohol primary alcohols CHEBI:15734 primary alcohol Primary alcohol KEGG_COMPOUND 1-Alcohol KEGG_COMPOUND a primary alcohol UniProt primary alcohols ChEBI 0 C28H26N4O3 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 HKSZLNNOFSGOKW-FYTWVXJKSA-N 466.541 466.20049 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O CHEBI:15106 CHEBI:45788 CHEBI:9252 CAS:62996-74-1 DrugBank:DB02010 KEGG:C02079 KNApSAcK:C00018127 LINCS:LSM-1103 PDBeChem:STU PMID:15613975 PMID:15682296 PMID:18478334 PMID:22363408 PMID:32800439 PMID:34428735 Wikipedia:Staurosporine (5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one Staurosporine chebi_ontology (+)-Staurosporine AM-2282 STS Staurosporin antibiotic AM 2282 CHEBI:15738 staurosporine CAS:62996-74-1 ChemIDplus CAS:62996-74-1 KEGG COMPOUND PMID:15613975 Europe PMC PMID:15682296 Europe PMC PMID:18478334 Europe PMC PMID:22363408 Europe PMC PMID:32800439 Europe PMC PMID:34428735 Europe PMC (5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one IUPAC Staurosporine KEGG_COMPOUND (+)-Staurosporine ChemIDplus AM-2282 ChemIDplus STS KEGG_COMPOUND Staurosporin ChemIDplus antibiotic AM 2282 ChemIDplus A member of the class of alkylamines that is propane carrying an amino group at position 2. 0 C3H9N InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 JJWLVOIRVHMVIS-UHFFFAOYSA-N 59.11030 59.07350 CC(C)N CHEBI:14476 CHEBI:24914 CHEBI:6045 CAS:75-31-0 KEGG:C06748 MetaCyc:ISOPROPYLAMINE PMID:23897436 PMID:24365708 Reaxys:605259 UM-BBD_compID:c0656 Wikipedia:Isopropylamine Isopropylamine propan-2-amine chebi_ontology 2-Aminopropane 2-Propanamine 2-aminopropane 2-propanamine Monoisopropylamine CHEBI:15739 isopropylamine CAS:75-31-0 ChemIDplus CAS:75-31-0 KEGG COMPOUND CAS:75-31-0 NIST Chemistry WebBook PMID:23897436 Europe PMC PMID:24365708 Europe PMC Reaxys:605259 Reaxys UM-BBD_compID:c0656 UM-BBD Isopropylamine KEGG_COMPOUND propan-2-amine IUPAC 2-Aminopropane KEGG_COMPOUND 2-Propanamine KEGG_COMPOUND 2-aminopropane ChEBI 2-propanamine ChEBI Monoisopropylamine KEGG_COMPOUND A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. -1 CHO2 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 BDAGIHXWWSANSR-UHFFFAOYSA-M 45.01744 44.99820 [H]C([O-])=O CHEBI:14276 CHEBI:24081 Beilstein:1901205 CAS:71-47-6 Gmelin:1006 HMDB:HMDB0000142 KEGG:C00058 MetaCyc:FORMATE PMID:17190852 PMID:3946945 Reaxys:1901205 UM-BBD_compID:c0106 Wikipedia:Formate formate chebi_ontology HCO2 anion aminate formiate formic acid, ion(1-) formylate hydrogen carboxylate methanoate CHEBI:15740 formate Beilstein:1901205 Beilstein CAS:71-47-6 ChemIDplus CAS:71-47-6 NIST Chemistry WebBook Gmelin:1006 Gmelin PMID:17190852 Europe PMC PMID:3946945 Europe PMC Reaxys:1901205 Reaxys UM-BBD_compID:c0106 UM-BBD formate IUPAC formate UniProt HCO2 anion NIST_Chemistry_WebBook aminate ChEBI formiate ChEBI formic acid, ion(1-) ChemIDplus formylate ChEBI hydrogen carboxylate ChEBI methanoate ChEBI A member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. 0 C4H8O InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N 72.10572 72.05751 [H]C(=O)CCC CHEBI:13923 CHEBI:22938 CHEBI:3233 CAS:123-72-8 HMDB:HMDB0003543 KEGG:C01412 MetaCyc:BUTANAL PMID:16347493 PMID:20833537 Reaxys:506061 Wikipedia:Butanal Butanal butanal chebi_ontology 1-Butanal Aldehyde butyrique Aldeide butirrica Butal Butaldehyde Butanaldehyde Butyl aldehyde Butylaldehyde Butyral Butyraldehyd Butyraldehyde Butyric aldehyde Butyrylaldehyde butan-1-al n-Butanal n-Butyl aldehyde n-Butyraldehyde n-C3H7CHO CHEBI:15743 butanal CAS:123-72-8 ChemIDplus CAS:123-72-8 KEGG COMPOUND CAS:123-72-8 NIST Chemistry WebBook PMID:16347493 Europe PMC PMID:20833537 Europe PMC Reaxys:506061 Reaxys Butanal KEGG_COMPOUND butanal IUPAC butanal UniProt 1-Butanal ChemIDplus 1-Butanal HMDB Aldehyde butyrique ChemIDplus Aldeide butirrica ChemIDplus Butal ChemIDplus Butaldehyde ChemIDplus Butanaldehyde ChemIDplus Butyl aldehyde NIST_Chemistry_WebBook Butylaldehyde ChemIDplus Butyral ChemIDplus Butyraldehyd ChemIDplus Butyraldehyde KEGG_COMPOUND Butyric aldehyde ChemIDplus Butyrylaldehyde NIST_Chemistry_WebBook butan-1-al HMDB n-Butanal NIST_Chemistry_WebBook n-Butyl aldehyde NIST_Chemistry_WebBook n-Butyraldehyde NIST_Chemistry_WebBook n-C3H7CHO NIST_Chemistry_WebBook An optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease 0 C9H11NO4 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N 197.18798 197.06881 N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O CHEBI:11693 CHEBI:13098 CHEBI:1377 CHEBI:19825 CHEBI:41871 CHEBI:49933 CHEBI:75987 Beilstein:2215169 Beilstein:6060047 CAS:59-92-7 COMe:MOL000169 DrugBank:DB01235 Drug_Central:1567 Gmelin:365846 HMDB:HMDB0000181 KEGG:C00355 KEGG:D00059 KNApSAcK:C00001357 LINCS:LSM-5481 MetaCyc:L-DIHYDROXY-PHENYLALANINE PDBeChem:DAH_LFOH PMID:18690870 PMID:22491024 PMID:22592937 PMID:23038403 PMID:23127496 PMID:23196068 PMID:23206800 PMID:23211937 PMID:23357114 PMID:23389842 PMID:23389938 PMID:23390548 PMID:29438107 PMID:8301021 Reaxys:2215169 Wikipedia:L-DOPA Wikipedia:Levodopa (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid L-DOPA L-Dopa L-dopa chebi_ontology (-)-3-(3,4-dihydroxyphenyl)-L-alanine (-)-dopa 3,4-DIHYDROXYPHENYLALANINE 3,4-Dihydroxy-L-phenylalanine 3-Hydroxy-L-tyrosine Dihydroxy-L-phenylalanine Dopar L-beta-(3,4-Dihydroxyphenyl)alanine beta-(3,4-dihydroxyphenyl)-L-alanine beta-(3,4-dihydroxyphenyl)alanine levodopa levodopum CHEBI:15765 L-dopa Beilstein:2215169 Beilstein Beilstein:6060047 Beilstein CAS:59-92-7 ChemIDplus CAS:59-92-7 KEGG COMPOUND CAS:59-92-7 NIST Chemistry WebBook Drug_Central:1567 DrugCentral Gmelin:365846 Gmelin PMID:18690870 Europe PMC PMID:22491024 Europe PMC PMID:22592937 Europe PMC PMID:23038403 Europe PMC PMID:23127496 Europe PMC PMID:23196068 Europe PMC PMID:23206800 Europe PMC PMID:23211937 Europe PMC PMID:23357114 Europe PMC PMID:23389842 Europe PMC PMID:23389938 Europe PMC PMID:23390548 Europe PMC PMID:29438107 Europe PMC PMID:8301021 Europe PMC Reaxys:2215169 Reaxys (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid IUPAC L-DOPA NIST_Chemistry_WebBook L-Dopa KEGG_COMPOUND L-dopa IUPAC (-)-3-(3,4-dihydroxyphenyl)-L-alanine ChemIDplus (-)-dopa ChemIDplus 3,4-DIHYDROXYPHENYLALANINE PDBeChem 3,4-Dihydroxy-L-phenylalanine KEGG_COMPOUND 3-Hydroxy-L-tyrosine KEGG_COMPOUND Dihydroxy-L-phenylalanine KEGG_COMPOUND Dopar KEGG_DRUG L-beta-(3,4-Dihydroxyphenyl)alanine KEGG_COMPOUND beta-(3,4-dihydroxyphenyl)-L-alanine NIST_Chemistry_WebBook beta-(3,4-dihydroxyphenyl)alanine NIST_Chemistry_WebBook levodopa KEGG_DRUG levodopum ChemIDplus Any fatty acid anion containing a ring composed of carbon atoms. Major microspecies at pH 7.3 chebi_ontology carbocyclic fatty acid CHEBI:157668 carbocyclic fatty acid anion carbocyclic fatty acid UniProt A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. 0 CH2Cl2 InChI=1S/CH2Cl2/c2-1-3/h1H2 YMWUJEATGCHHMB-UHFFFAOYSA-N 84.93198 83.95336 [H]C([H])(Cl)Cl CHEBI:14139 CHEBI:23701 CHEBI:4504 Beilstein:1730800 CAS:75-09-2 Gmelin:1302 HMDB:HMDB0031548 KEGG:C02271 KEGG:D02330 MetaCyc:CPD-681 PMID:11884241 PMID:19091298 PMID:8465711 Patent:US2792435 Patent:US2979541 Patent:US3126419 Reaxys:1730800 UM-BBD_compID:c0233 Wikipedia:Dichloromethane Dichloromethane dichloromethane chebi_ontology DCM Dichlormethan Methylenchlorid Methylene chloride Methylene dichloride chlorure de methylene methane dichloride methylene bichloride CHEBI:15767 dichloromethane Beilstein:1730800 Beilstein CAS:75-09-2 ChemIDplus CAS:75-09-2 KEGG COMPOUND CAS:75-09-2 NIST Chemistry WebBook Gmelin:1302 Gmelin PMID:11884241 Europe PMC PMID:19091298 Europe PMC PMID:8465711 Europe PMC Reaxys:1730800 Reaxys UM-BBD_compID:c0233 UM-BBD Dichloromethane KEGG_COMPOUND dichloromethane ChEBI dichloromethane IUPAC dichloromethane UniProt DCM NIST_Chemistry_WebBook Dichlormethan ChEBI Methylenchlorid ChEBI Methylene chloride KEGG_COMPOUND Methylene dichloride KEGG_COMPOUND chlorure de methylene ChemIDplus methane dichloride NIST_Chemistry_WebBook methylene bichloride NIST_Chemistry_WebBook A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a phenyl group which carries two unspecified groups at positions 3 and 4 of the phenyl ring. 0 C9H10N2OR2 162.189 162.07931 CN(C)C(=O)NC1=CC([*])=C([*])C=C1 MetaCyc:11-Dimethyl-3-Phenylureas PMID:24123738 chebi_ontology 3-(3,4-substituted-phenyl)-1,1-dimethylureas N'-(3,4-substituted-phenyl)-N,N-dimethylurea N'-(3,4-substituted-phenyl)-N,N-dimethylureas a 1,1-dimethyl-3-phenylurea CHEBI:157693 3-(3,4-substituted-phenyl)-1,1-dimethylurea PMID:24123738 SUBMITTER 3-(3,4-substituted-phenyl)-1,1-dimethylureas ChEBI N'-(3,4-substituted-phenyl)-N,N-dimethylurea ChEBI N'-(3,4-substituted-phenyl)-N,N-dimethylureas ChEBI a 1,1-dimethyl-3-phenylurea UniProt A primary aliphatic amine consisting of cyclohexane carrying an amino substituent. 0 C6H13N InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 PAFZNILMFXTMIY-UHFFFAOYSA-N 99.17416 99.10480 NC1CCCCC1 CHEBI:14054 CHEBI:23485 CHEBI:4017 CAS:108-91-8 HMDB:HMDB0031404 KEGG:C00571 MetaCyc:CPD-303 PDBeChem:HAI PMID:14726272 PMID:7766708 Reaxys:471175 UM-BBD_compID:c0690 Wikipedia:Cyclohexylamine Cyclohexylamine cyclohexanamine chebi_ontology Cyclohexanamine CHEBI:15773 cyclohexylamine CAS:108-91-8 ChemIDplus CAS:108-91-8 KEGG COMPOUND PMID:14726272 Europe PMC PMID:7766708 Europe PMC Reaxys:471175 Reaxys UM-BBD_compID:c0690 UM-BBD Cyclohexylamine KEGG_COMPOUND cyclohexanamine IUPAC Cyclohexanamine KEGG_COMPOUND Any primary fatty alcohol with a chain length less than 6 carbons. 0 CH3OR 31.034 31.01839 C(O)* chebi_ontology CHEBI:157770 short-chain primary fatty alcohol Any N-acyl-amino acid in which the amino acid moiety has D configuration. 0 C3H3NO3R2 101.06080 101.01129 OC(=O)[C@@H]([*])NC([*])=O CHEBI:12474 CHEBI:21631 CHEBI:7224 chebi_ontology CHEBI:15778 N-acyl-D-amino acid A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. -2 C3H2O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 OFOBLEOULBTSOW-UHFFFAOYSA-L 102.04558 101.99641 [O-]C(=O)CC([O-])=O CHEBI:14563 CHEBI:25130 CHEBI:44151 Beilstein:3904386 CAS:156-80-9 DrugBank:DB02201 Gmelin:141932 KEGG:C00383 PDBeChem:MLI Reaxys:3904386 propanedioate chebi_ontology (-)OOC-CH2-COO(-) MALONATE ION malo malonate malonic acid, ion(2-) propanedioic acid, ion(2-) CHEBI:15792 malonate(2-) Beilstein:3904386 Beilstein CAS:156-80-9 ChemIDplus Gmelin:141932 Gmelin Reaxys:3904386 Reaxys propanedioate IUPAC (-)OOC-CH2-COO(-) ChEBI MALONATE ION PDBeChem malo IUPAC malonate UniProt malonic acid, ion(2-) ChemIDplus propanedioic acid, ion(2-) ChemIDplus A D-alpha-amino acid that is the D-isomer of arginine. 0 C6H14N4O2 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)/t4-/m1/s1 ODKSFYDXXFIFQN-SCSAIBSYSA-N 174.20100 174.11168 N[C@H](CCCNC(N)=N)C(O)=O CHEBI:12917 CHEBI:20917 CHEBI:4106 CHEBI:41855 Beilstein:1725412 CAS:157-06-2 DrugBank:DB04027 Gmelin:364938 HMDB:HMDB0003416 KEGG:C00792 MetaCyc:CPD-220 PDBeChem:DAR PMID:15540275 PMID:15723827 PMID:16912865 PMID:19651461 PMID:22518022 Reaxys:1725412 D-Arginine D-arginine chebi_ontology (2R)-2-amino-5-(carbamimidamido)pentanoic acid (2R)-2-amino-5-guanidinopentanoic acid (R)-2-amino-5-guanidinopentanoic acid D-2-Amino-5-guanidinovaleric acid D-Arginin DAR CHEBI:15816 D-arginine Beilstein:1725412 Beilstein CAS:157-06-2 ChemIDplus CAS:157-06-2 KEGG COMPOUND CAS:157-06-2 NIST Chemistry WebBook Gmelin:364938 Gmelin PMID:15540275 Europe PMC PMID:15723827 Europe PMC PMID:16912865 Europe PMC PMID:19651461 Europe PMC PMID:22518022 Europe PMC Reaxys:1725412 Reaxys D-Arginine KEGG_COMPOUND D-arginine IUPAC (2R)-2-amino-5-(carbamimidamido)pentanoic acid IUPAC (2R)-2-amino-5-guanidinopentanoic acid JCBN (R)-2-amino-5-guanidinopentanoic acid ChEBI D-2-Amino-5-guanidinovaleric acid KEGG_COMPOUND D-Arginin ChEBI DAR PDBeChem An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. 0 C5H12O InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 PHTQWCKDNZKARW-UHFFFAOYSA-N 88.14818 88.08882 CC(C)CCO CHEBI:11855 CHEBI:1597 CHEBI:20125 CHEBI:43359 Beilstein:1718835 CAS:123-51-3 DrugBank:DB02296 Gmelin:49460 HMDB:HMDB0006007 KEGG:C07328 PMID:23043843 PMID:23698045 PMID:24487533 PMID:24767042 PMID:24804072 PMID:24862930 Reaxys:1718835 YMDB:YMDB00570 3-methylbutan-1-ol isoamylol chebi_ontology 1-HYDROXY-3-METHYLBUTANE 2-methyl-4-butanol 3-Methylbutanol 3-methyl-1-butanol 3-methylbutanol Iso-amylalkohol Isoamyl alcohol Isopentyl alcohol Isopentylalkohol alcool isoamylique i-amyl alcohol isobutylcarbinol isopentan-1-ol isopentanol primary isoamyl alcohol CHEBI:15837 isoamylol Beilstein:1718835 Beilstein CAS:123-51-3 ChemIDplus CAS:123-51-3 KEGG COMPOUND CAS:123-51-3 NIST Chemistry WebBook Gmelin:49460 Gmelin PMID:23043843 Europe PMC PMID:23698045 Europe PMC PMID:24487533 Europe PMC PMID:24767042 Europe PMC PMID:24804072 Europe PMC PMID:24862930 Europe PMC Reaxys:1718835 Reaxys 3-methylbutan-1-ol IUPAC isoamylol ChemIDplus 1-HYDROXY-3-METHYLBUTANE PDBeChem 2-methyl-4-butanol ChemIDplus 3-Methylbutanol KEGG_COMPOUND 3-methyl-1-butanol NIST_Chemistry_WebBook 3-methylbutanol UniProt Iso-amylalkohol ChemIDplus Isoamyl alcohol KEGG_COMPOUND Isopentyl alcohol KEGG_COMPOUND Isopentylalkohol ChEBI alcool isoamylique ChemIDplus i-amyl alcohol NIST_Chemistry_WebBook isobutylcarbinol ChemIDplus isopentan-1-ol NIST_Chemistry_WebBook isopentanol ChemIDplus primary isoamyl alcohol ChemIDplus A peptide containing ten or more amino acid residues. C4H6N2O3R2(C2H2NOR)n CHEBI:14860 CHEBI:8314 KEGG:C00403 Polypeptide polypeptides chebi_ontology Polypeptid polipeptido CHEBI:15841 polypeptide Polypeptide KEGG_COMPOUND polypeptides IUPAC Polypeptid ChEBI polipeptido ChEBI A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. 0 C20H32O2 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- YZXBAPSDXZZRGB-DOFZRALJSA-N 304.46690 304.24023 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O CHEBI:22608 CHEBI:2799 CHEBI:40501 Beilstein:1913991 CAS:506-32-1 DrugBank:DB04557 Gmelin:58972 HMDB:HMDB0001043 KEGG:C00219 KNApSAcK:C00000388 LIPID_MAPS_instance:LMFA01030001 MetaCyc:ARACHIDONIC_ACID PDBeChem:ACD PMID:15129302 PMID:18931599 PMID:18973997 PMID:25584012 PMID:2820055 Reaxys:1913991 Wikipedia:Arachidonic_acid (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid ARACHIDONIC ACID Arachidonic acid chebi_ontology (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid (5Z,8Z,11Z,14Z)-Icosatetraenoic acid AA ARA Arachidonate Arachidonsaeure all-cis-5,8,11,14-eicosatetraenoic acid cis-5,8,11,14-Eicosatetraenoic acid cis-Delta(5,8,11,14)-eicosatetraenoic acid CHEBI:15843 arachidonic acid arachidonic acid Beilstein:1913991 Beilstein CAS:506-32-1 ChemIDplus CAS:506-32-1 KEGG COMPOUND CAS:506-32-1 NIST Chemistry WebBook Gmelin:58972 Gmelin LIPID_MAPS_instance:LMFA01030001 LIPID MAPS PMID:15129302 Europe PMC PMID:18931599 Europe PMC PMID:18973997 Europe PMC PMID:25584012 Europe PMC PMID:2820055 Europe PMC Reaxys:1913991 Reaxys (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid IUPAC ARACHIDONIC ACID PDBeChem Arachidonic acid KEGG_COMPOUND (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid NIST_Chemistry_WebBook (5Z,8Z,11Z,14Z)-Icosatetraenoic acid KEGG_COMPOUND AA ChEBI ARA ChEBI Arachidonate KEGG_COMPOUND Arachidonsaeure ChEBI all-cis-5,8,11,14-eicosatetraenoic acid ChEBI cis-5,8,11,14-Eicosatetraenoic acid KEGG_COMPOUND cis-Delta(5,8,11,14)-eicosatetraenoic acid ChEBI -1 Br InChI=1S/BrH/h1H/p-1 CPELXLSAUQHCOX-UHFFFAOYSA-M 79.90400 78.91889 [Br-] CHEBI:13918 CHEBI:3178 CHEBI:49515 Beilstein:3587179 CAS:24959-67-9 Gmelin:14908 KEGG:C00720 KEGG:C01324 PDBeChem:BR Bromide bromide bromide(1-) chebi_ontology BROMIDE ION Br(-) Br- bromine anion CHEBI:15858 bromide Beilstein:3587179 Beilstein CAS:24959-67-9 ChemIDplus CAS:24959-67-9 KEGG COMPOUND CAS:24959-67-9 NIST Chemistry WebBook Gmelin:14908 Gmelin Bromide KEGG_COMPOUND bromide IUPAC bromide UniProt bromide(1-) IUPAC BROMIDE ION PDBeChem Br(-) IUPAC Br- KEGG_COMPOUND bromine anion NIST_Chemistry_WebBook A two-carbon primary aliphatic amine. 0 C2H7N InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 QUSNBJAOOMFDIB-UHFFFAOYSA-N 45.08370 45.05785 CCN CHEBI:14228 CHEBI:23998 CHEBI:44361 CHEBI:4897 Beilstein:505933 CAS:75-04-7 Gmelin:897 HMDB:HMDB0013231 KEGG:C00797 MetaCyc:ETHANAMINE PDBeChem:NEH PMID:10930630 PMID:11074065 Reaxys:505933 Wikipedia:Ethylamine Ethylamine ethanamine chebi_ontology 1-aminoethane ETHANAMINE aminoethane CHEBI:15862 ethylamine Beilstein:505933 Beilstein CAS:75-04-7 ChemIDplus CAS:75-04-7 KEGG COMPOUND CAS:75-04-7 NIST Chemistry WebBook Gmelin:897 Gmelin PMID:10930630 Europe PMC PMID:11074065 Europe PMC Reaxys:505933 Reaxys Ethylamine KEGG_COMPOUND ethanamine IUPAC 1-aminoethane NIST_Chemistry_WebBook ETHANAMINE PDBeChem aminoethane NIST_Chemistry_WebBook An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. 0 C6H6O InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H ISWSIDIOOBJBQZ-UHFFFAOYSA-N 94.11120 94.04186 Oc1ccccc1 CHEBI:14777 CHEBI:25966 CHEBI:43543 CHEBI:8071 Beilstein:969616 CAS:108-95-2 DrugBank:DB03255 Drug_Central:4266 Gmelin:2794 HMDB:HMDB0000228 KEGG:C00146 KEGG:C15584 KEGG:D00033 KEGG:D06536 KNApSAcK:C00002664 PDBeChem:IPH PMID:12058733 PMID:16953321 PMID:17852157 PMID:19029204 PMID:20886261 PMID:21492257 PMID:21689881 PMID:21809019 PMID:21822930 Reaxys:969616 UM-BBD_compID:c0128 Wikipedia:Phenol PHENOL Phenol phenol chebi_ontology Benzenol Carbolsaeure Hydroxybenzene Karbolsaeure Oxybenzene PhOH Phenic acid Phenylic acid Phenylic alcohol acide carbolique acide phenique carbolic acid CHEBI:15882 phenol Beilstein:969616 Beilstein CAS:108-95-2 ChemIDplus CAS:108-95-2 KEGG COMPOUND CAS:108-95-2 NIST Chemistry WebBook Drug_Central:4266 DrugCentral Gmelin:2794 Gmelin PMID:12058733 Europe PMC PMID:16953321 Europe PMC PMID:17852157 Europe PMC PMID:19029204 Europe PMC PMID:20886261 Europe PMC PMID:21492257 Europe PMC PMID:21689881 Europe PMC PMID:21809019 Europe PMC PMID:21822930 Europe PMC Reaxys:969616 Reaxys UM-BBD_compID:c0128 UM-BBD PHENOL PDBeChem Phenol KEGG_COMPOUND phenol ChEBI phenol IUPAC phenol UniProt Benzenol KEGG_COMPOUND Carbolsaeure ChEBI Hydroxybenzene KEGG_COMPOUND Karbolsaeure ChEBI Oxybenzene HMDB PhOH ChemIDplus Phenic acid HMDB Phenic acid KEGG_COMPOUND Phenylic acid KEGG_COMPOUND Phenylic alcohol HMDB acide carbolique NIST_Chemistry_WebBook acide phenique ChEBI carbolic acid NIST_Chemistry_WebBook Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain). 0 C19H31OR 275.450 275.23749 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O)C CHEBI:13688 CHEBI:15114 CHEBI:26771 CHEBI:9266 KEGG:C00370 LIPID_MAPS_class:LMST01 MetaCyc:Sterols Wikipedia:Sterol Sterol sterols chebi_ontology 3-hydroxysteroids a sterol CHEBI:15889 sterol LIPID_MAPS_class:LMST01 LIPID MAPS Sterol KEGG_COMPOUND sterols IUPAC 3-hydroxysteroids ChEBI a sterol UniProt D-Glucopyranose with beta configuration at the anomeric centre. 0 C6H12O6 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 WQZGKKKJIJFFOK-VFUOTHLCSA-N 180.15588 180.06339 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O CHEBI:10397 CHEBI:12373 CHEBI:22795 CHEBI:41140 Beilstein:1281607 CAS:492-61-5 DrugBank:DB02379 Drug_Central:845 GlyGen:G71142DF GlyTouCan:G71142DF Gmelin:648637 KEGG:C00221 PDBeChem:BGC PMID:19443021 PMID:25568069 PMID:31537530 PMID:32568414 Reaxys:1281607 BETA-D-GLUCOSE beta-D-Glucose beta-D-glucopyranose beta-D-glucose chebi_ontology WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/ CHEBI:15903 beta-D-glucose Beilstein:1281607 Beilstein CAS:492-61-5 ChemIDplus CAS:492-61-5 KEGG COMPOUND CAS:492-61-5 NIST Chemistry WebBook Drug_Central:845 DrugCentral Gmelin:648637 Gmelin PMID:19443021 Europe PMC PMID:25568069 Europe PMC PMID:31537530 Europe PMC PMID:32568414 Europe PMC Reaxys:1281607 Reaxys BETA-D-GLUCOSE PDBeChem beta-D-Glucose KEGG_COMPOUND beta-D-glucopyranose IUPAC beta-D-glucose UniProt WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/ GlyTouCan A fatty acid with a chain length ranging from C13 to C22. 0 CHO2R 45.017 44.99765 OC([*])=O CHEBI:13655 CHEBI:14529 CHEBI:25075 CHEBI:6528 KEGG:C00638 Long-chain fatty acid chebi_ontology Higher fatty acid LCFA LCFAs long-chain fatty acids CHEBI:15904 long-chain fatty acid Long-chain fatty acid KEGG_COMPOUND Higher fatty acid KEGG_COMPOUND LCFA ChEBI LCFAs ChEBI long-chain fatty acids ChEBI A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. 0 C8H14ClN5 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N 215.68316 215.09377 CCNc1nc(Cl)nc(NC(C)C)n1 CHEBI:13865 CHEBI:22672 CHEBI:2916 CHEBI:49479 Beilstein:612020 CAS:1912-24-9 DrugBank:DB07392 HMDB:HMDB0041830 KEGG:C06551 LINCS:LSM-18990 MetaCyc:ATRAZINE PDBeChem:ATZ PMID:24211529 PMID:24239819 PMID:24246238 PPDB:43 Reaxys:612020 UM-BBD_compID:c0002 Wikipedia:Atrazine 6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine Atrazine atrazine chebi_ontology 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine 2-chloro-4-ethylamino-6-isopropylamino-s-triazine 2-ethylamino-4-isopropylamino-6-chloro-s-triazine 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine CHEBI:15930 atrazine Beilstein:612020 Beilstein CAS:1912-24-9 ChemIDplus CAS:1912-24-9 KEGG COMPOUND CAS:1912-24-9 NIST Chemistry WebBook PMID:24211529 Europe PMC PMID:24239819 Europe PMC PMID:24246238 Europe PMC Reaxys:612020 Reaxys UM-BBD_compID:c0002 UM-BBD 6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine IUPAC Atrazine KEGG_COMPOUND atrazine UniProt 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE PDBeChem 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine IUBMB 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine ChemIDplus 2-chloro-4-ethylamino-6-isopropylamino-s-triazine ChemIDplus 2-ethylamino-4-isopropylamino-6-chloro-s-triazine NIST_Chemistry_WebBook 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine NIST_Chemistry_WebBook 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine IUPAC A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. niacin nicotinic acid http://langual.org 0 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N 123.10944 123.03203 OC(=O)c1cccnc1 CHEBI:25538 CHEBI:44319 CHEBI:7559 AGR:IND607088605 Beilstein:109591 CAS:59-67-6 Chemspider:913 DrugBank:DB00627 Drug_Central:2835 FooDB:FDB001014 Gmelin:3340 HMDB:HMDB0001488 KEGG:C00253 KEGG:D00049 KNApSAcK:C00000208 LINCS:LSM-4676 MetaCyc:NIACINE PDBeChem:NIO PMID:10540864 PMID:113218 PMID:12563315 PMID:12789870 PMID:135660 PMID:14550884 PMID:15037193 PMID:15183629 PMID:15205990 PMID:15311728 PMID:15627518 PMID:15651982 PMID:16018787 PMID:16172771 PMID:16322787 PMID:16400392 PMID:16449845 PMID:16767301 PMID:16877271 PMID:16945375 PMID:18037924 PMID:182198 PMID:186078 PMID:18993152 PMID:18996527 PMID:19369827 PMID:19592242 PMID:19678716 PMID:19779335 PMID:20979384 PMID:21632263 PMID:22116693 PMID:22155410 PMID:22229411 PMID:22366213 PMID:22458880 PMID:22770225 PMID:24029555 PMID:24568240 PMID:24675661 PMID:24848081 PMID:24975217 PMID:25040591 PMID:25241762 PMID:25429652 PMID:32954525 PMID:33273654 PMID:33932650 PMID:34066686 PMID:34085526 PMID:34117670 PMID:4033386 PMID:4259917 PMID:582105 PMID:699281 PMID:7217784 PMID:7581845 PMID:8306147 PMID:8423912 PMID:8679452 PMID:9107536 Reaxys:109591 Wikipedia:Niacin http://www.langual.org/langual_thesaurus.asp?termid=B3757 http://www.langual.org/langual_thesaurus.asp?termid=B3772 NICOTINIC ACID Nicotinic acid nicotinic acid pyridine-3-carboxylic acid chebi_ontology 3-Pyridylcarboxylic acid 3-carboxylpyridine 3-carboxypyridine 3-pyridinecarboxylic acid Niacin Niacor Niaspan Nicotinsaure Nikotinsaeure P.P. factor PP factor acide nicotinique acido nicotinico acidum nicotinicum anti-pellagra vitamin beta-pyridinecarboxylic acid m-pyridinecarboxylic acid niacin (b3) nicotinic acid pellagra preventive factor pyridine-beta-carboxylic acid pyridine-carboxylique-3 vitamin B3 CHEBI:15940 nicotinic acid AGR:IND607088605 Europe PMC Beilstein:109591 Beilstein CAS:59-67-6 ChemIDplus CAS:59-67-6 KEGG COMPOUND CAS:59-67-6 NIST Chemistry WebBook Drug_Central:2835 DrugCentral Gmelin:3340 Gmelin PMID:10540864 Europe PMC PMID:113218 Europe PMC PMID:12563315 Europe PMC PMID:12789870 Europe PMC PMID:135660 Europe PMC PMID:14550884 Europe PMC PMID:15037193 Europe PMC PMID:15183629 Europe PMC PMID:15205990 Europe PMC PMID:15311728 Europe PMC PMID:15627518 Europe PMC PMID:15651982 Europe PMC PMID:16018787 Europe PMC PMID:16172771 Europe PMC PMID:16322787 Europe PMC PMID:16400392 Europe PMC PMID:16449845 Europe PMC PMID:16767301 Europe PMC PMID:16877271 Europe PMC PMID:16945375 Europe PMC PMID:18037924 Europe PMC PMID:182198 Europe PMC PMID:186078 Europe PMC PMID:18993152 Europe PMC PMID:18996527 Europe PMC PMID:19369827 Europe PMC PMID:19592242 Europe PMC PMID:19678716 Europe PMC PMID:19779335 Europe PMC PMID:20979384 Europe PMC PMID:21632263 Europe PMC PMID:22116693 Europe PMC PMID:22155410 Europe PMC PMID:22229411 Europe PMC PMID:22366213 Europe PMC PMID:22458880 Europe PMC PMID:22770225 Europe PMC PMID:24029555 Europe PMC PMID:24568240 Europe PMC PMID:24675661 Europe PMC PMID:24848081 Europe PMC PMID:24975217 Europe PMC PMID:25040591 Europe PMC PMID:25241762 Europe PMC PMID:25429652 Europe PMC PMID:32954525 Europe PMC PMID:33273654 Europe PMC PMID:33932650 Europe PMC PMID:34066686 Europe PMC PMID:34085526 Europe PMC PMID:34117670 Europe PMC PMID:4033386 Europe PMC PMID:4259917 Europe PMC PMID:582105 Europe PMC PMID:699281 Europe PMC PMID:7217784 Europe PMC PMID:7581845 Europe PMC PMID:8306147 Europe PMC PMID:8423912 Europe PMC PMID:8679452 Europe PMC PMID:9107536 Europe PMC Reaxys:109591 Reaxys NICOTINIC ACID PDBeChem Nicotinic acid KEGG_COMPOUND nicotinic acid IUPAC pyridine-3-carboxylic acid IUPAC 3-Pyridylcarboxylic acid HMDB 3-carboxylpyridine ChemIDplus 3-carboxypyridine NIST_Chemistry_WebBook 3-pyridinecarboxylic acid KEGG_COMPOUND Niacin KEGG_COMPOUND Niacor KEGG_DRUG Niaspan KEGG_DRUG Nicotinsaure ChemIDplus Nikotinsaeure ChEBI P.P. factor NIST_Chemistry_WebBook PP factor NIST_Chemistry_WebBook acide nicotinique WHO_MedNet acido nicotinico WHO_MedNet acidum nicotinicum WHO_MedNet anti-pellagra vitamin NIST_Chemistry_WebBook beta-pyridinecarboxylic acid ChEBI m-pyridinecarboxylic acid NIST_Chemistry_WebBook nicotinic acid WHO_MedNet pellagra preventive factor NIST_Chemistry_WebBook pyridine-beta-carboxylic acid NIST_Chemistry_WebBook pyridine-carboxylique-3 ChemIDplus vitamin B3 ChEBI An acyclic carotene commonly obtained from tomatoes and other red fruits. lycopene http://langual.org 0 C40H56 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+ OAIJSZIZWZSQBC-GYZMGTAESA-N 536.87264 536.43820 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 CHEBI:14541 CHEBI:26367 CHEBI:43789 CHEBI:6596 Beilstein:1730097 CAS:502-65-8 COMe:MOL000048 Codex::160e Drug_Central:4617 Europe::160d HMDB:HMDB0003000 KEGG:C05432 KNApSAcK:C00000911 LIPID_MAPS_instance:LMPR01070257 MetaCyc:CPD1F-114 PDBeChem:LYC PMID:10443333 PMID:10493308 PMID:10620348 PMID:10720168 PMID:10837319 PMID:11117277 PMID:11137891 PMID:12239422 PMID:12726756 PMID:12792623 PMID:12910307 PMID:13129444 PMID:15054415 PMID:15065899 PMID:15341191 PMID:1550343 PMID:15830922 PMID:16194683 PMID:16549453 PMID:24397737 PMID:7616301 PMID:9100211 Reaxys:1730097 Wikipedia:Lycopene http://www.langual.org/langual_thesaurus.asp?termid=B3134 LYCOPENE Lycopene psi,psi-carotene chebi_ontology (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 all-trans-lycopene lycopenes CHEBI:15948 LanguaL term definition: Food additive; technological purpose(s): colour. lycopene An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. biotin http://langual.org 0 C10H16N2O3S 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 YBJHBAHKTGYVGT-ZKWXMUAHSA-N 244.31172 244.08816 [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 CHEBI:13905 CHEBI:22882 CHEBI:22884 CHEBI:3108 CHEBI:41236 Beilstein:86838 CAS:58-85-5 COMe:MOL000144 Chemspider:149962 DrugBank:DB00121 Drug_Central:373 FooDB:FDB014510 Gmelin:1918703 HMDB:HMDB0000030 KEGG:C00120 KEGG:D00029 KNApSAcK:C00000756 LINCS:LSM-3994 MetaCyc:BIOTIN PDBeChem:BTN PMCID:PMC8089577 PMID:10064317 PMID:10215065 PMID:10577274 PMID:11435506 PMID:11481419 PMID:11800048 PMID:12055344 PMID:12070309 PMID:12603856 PMID:12803839 PMID:15012185 PMID:15202718 PMID:15272000 PMID:15690449 PMID:15863846 PMID:15899401 PMID:15992684 PMID:16011464 PMID:16195795 PMID:16419467 PMID:16676358 PMID:16677798 PMID:16704206 PMID:16769720 PMID:17297119 PMID:1814646 PMID:18202531 PMID:18452485 PMID:18509457 PMID:19212411 PMID:19319844 PMID:19727438 PMID:19928962 PMID:20967359 PMID:20974274 PMID:2100006 PMID:21248194 PMID:21356565 PMID:21373679 PMID:21596550 PMID:21871906 PMID:25515858 PMID:33346513 PMID:33461365 PMID:34077272 PMID:8333586 PMID:8750932 PMID:9022537 PMID:9038855 PMID:9094878 PMID:9164991 PMID:9176832 PMID:9371938 PMID:9416479 Reaxys:86838 Wikipedia:Biotin http://www.langual.org/langual_thesaurus.asp?termid=B3762 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid BIOTIN chebi_ontology (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid Coenzyme R D-(+)-biotin D-Biotin Vitamin H biotin biotina biotine biotinum cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid vitamin B7 CHEBI:15956 biotin biotin Beilstein:86838 Beilstein CAS:58-85-5 ChemIDplus CAS:58-85-5 KEGG COMPOUND CAS:58-85-5 NIST Chemistry WebBook Drug_Central:373 DrugCentral Gmelin:1918703 Gmelin PMCID:PMC8089577 Europe PMC PMID:10064317 Europe PMC PMID:10215065 Europe PMC PMID:10577274 Europe PMC PMID:11435506 Europe PMC PMID:11481419 Europe PMC PMID:11800048 Europe PMC PMID:12055344 Europe PMC PMID:12070309 Europe PMC PMID:12603856 Europe PMC PMID:12803839 Europe PMC PMID:15012185 Europe PMC PMID:15202718 Europe PMC PMID:15272000 Europe PMC PMID:15690449 Europe PMC PMID:15863846 Europe PMC PMID:15899401 Europe PMC PMID:15992684 Europe PMC PMID:16011464 Europe PMC PMID:16195795 Europe PMC PMID:16419467 Europe PMC PMID:16676358 Europe PMC PMID:16677798 Europe PMC PMID:16704206 Europe PMC PMID:16769720 Europe PMC PMID:17297119 Europe PMC PMID:1814646 Europe PMC PMID:18202531 Europe PMC PMID:18452485 Europe PMC PMID:18509457 Europe PMC PMID:19212411 Europe PMC PMID:19319844 Europe PMC PMID:19727438 Europe PMC PMID:19928962 Europe PMC PMID:20967359 Europe PMC PMID:20974274 Europe PMC PMID:2100006 Europe PMC PMID:21248194 Europe PMC PMID:21356565 Europe PMC PMID:21373679 Europe PMC PMID:21596550 Europe PMC PMID:21871906 Europe PMC PMID:25515858 Europe PMC PMID:33346513 Europe PMC PMID:33461365 Europe PMC PMID:34077272 Europe PMC PMID:8333586 Europe PMC PMID:8750932 Europe PMC PMID:9022537 Europe PMC PMID:9038855 Europe PMC PMID:9094878 Europe PMC PMID:9164991 Europe PMC PMID:9176832 Europe PMC PMID:9371938 Europe PMC PMID:9416479 Europe PMC Reaxys:86838 Reaxys 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid IUPAC BIOTIN PDBeChem (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid HMDB (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid HMDB 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid HMDB Coenzyme R KEGG_COMPOUND D-(+)-biotin NIST_Chemistry_WebBook D-Biotin KEGG_COMPOUND Vitamin H KEGG_COMPOUND biotin WHO_MedNet biotina WHO_MedNet biotine WHO_MedNet biotinum WHO_MedNet cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid HMDB cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid HMDB cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid HMDB vitamin B7 NIST_Chemistry_WebBook A member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. 0 C6H13NO3S InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) HCAJEUSONLESMK-UHFFFAOYSA-N 179.23836 179.06161 OS(=O)(=O)NC1CCCCC1 CHEBI:14055 CHEBI:23486 CHEBI:4018 CAS:100-88-9 HMDB:HMDB0031340 KEGG:C02824 KEGG:D02442 PMID:23559823 PMID:4199201 PMID:973466 Reaxys:2208885 UM-BBD_compID:c0689 Wikipedia:Cyclamic_acid Cyclohexylsulfamic acid cyclohexylsulfamic acid chebi_ontology Cyclohexylamide sulfate Cyclohexylsulfamate Cylamic acid cyclohexylaminesulphonic acid CHEBI:15964 cyclohexylsulfamic acid CAS:100-88-9 ChemIDplus CAS:100-88-9 KEGG COMPOUND CAS:100-88-9 NIST Chemistry WebBook PMID:23559823 Europe PMC PMID:4199201 Europe PMC PMID:973466 Europe PMC Reaxys:2208885 Reaxys UM-BBD_compID:c0689 UM-BBD Cyclohexylsulfamic acid KEGG_COMPOUND cyclohexylsulfamic acid IUPAC cyclohexylsulfamic acid UniProt Cyclohexylamide sulfate KEGG_COMPOUND Cyclohexylsulfamate KEGG_COMPOUND Cylamic acid KEGG_COMPOUND cyclohexylaminesulphonic acid ChEBI An optically active form of glutamic acid having D-configuration. 0 C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-N 147.12930 147.05316 N[C@H](CCC(O)=O)C(O)=O CHEBI:21023 CHEBI:4183 Beilstein:1723800 CAS:6893-26-1 DrugBank:DB02517 Gmelin:201189 HMDB:HMDB0003339 KEGG:C00217 KNApSAcK:C00019577 MetaCyc:D-GLT PDBeChem:DGL Reaxys:1723800 (2R)-2-aminopentanedioic acid D-Glutamic acid D-glutamic acid chebi_ontology (R)-2-aminopentanedioic acid D-2-Aminoglutaric acid D-Glutaminic acid D-Glutaminsaeure DGL glutamic acid D-form CHEBI:15966 D-glutamic acid Beilstein:1723800 Beilstein CAS:6893-26-1 ChemIDplus CAS:6893-26-1 KEGG COMPOUND CAS:6893-26-1 NIST Chemistry WebBook Gmelin:201189 Gmelin Reaxys:1723800 Reaxys (2R)-2-aminopentanedioic acid IUPAC D-Glutamic acid KEGG_COMPOUND D-glutamic acid IUPAC (R)-2-aminopentanedioic acid ChEBI D-2-Aminoglutaric acid KEGG_COMPOUND D-Glutaminic acid KEGG_COMPOUND D-Glutaminsaeure ChEBI DGL PDBeChem glutamic acid D-form ChemIDplus A nucleobase-containing molecular entity with a polymeric structure comprised of a linear sequence of 13 or more nucleotide residues. 0 (C5H8O6PR)n.C10H17O10PR2 CHEBI:13672 CHEBI:14859 CHEBI:8312 KEGG:C00419 Polynucleotide chebi_ontology polynucleotides CHEBI:15986 polynucleotide Polynucleotide KEGG_COMPOUND polynucleotides ChEBI A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. 0 C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 HZAXFHJVJLSVMW-UHFFFAOYSA-N 61.08312 61.05276 NCCO CHEBI:14223 CHEBI:23979 CHEBI:272066 CHEBI:42323 CHEBI:4880 Beilstein:505944 CAS:141-43-5 DrugBank:DB03994 Gmelin:1650 HMDB:HMDB0000149 KEGG:C00189 KEGG:D05074 KNApSAcK:C00007279 PDBeChem:ETA PMID:10930630 PMID:12834252 PMID:15149650 PMID:24023812 PMID:3654008 PMID:6196640 PMID:6708049 Reaxys:505944 UM-BBD_compID:c0594 Wikipedia:Ethanolamine 2-aminoethanol Ethanolamine chebi_ontology 1-amino-2-hydroxyethane 2-Amino-ethanol 2-Hydroxyethylamine 2-amino-1-ethanol 2-aminoethan-1-ol 2-aminoethyl alcohol Aethanolamin Aminoethanol ETA Hea MEA MONOETHANOLAMINE beta-aminoethanol beta-aminoethyl alcohol beta-ethanolamine beta-hydroxyethylamine colamine glycinol monoethanolamine CHEBI:16000 ethanolamine Beilstein:505944 Beilstein CAS:141-43-5 ChemIDplus CAS:141-43-5 KEGG COMPOUND CAS:141-43-5 NIST Chemistry WebBook Gmelin:1650 Gmelin PMID:10930630 Europe PMC PMID:12834252 Europe PMC PMID:15149650 ChEMBL PMID:24023812 Europe PMC PMID:3654008 Europe PMC PMID:6196640 Europe PMC PMID:6708049 ChEMBL Reaxys:505944 Reaxys UM-BBD_compID:c0594 UM-BBD 2-aminoethanol IUPAC Ethanolamine KEGG_COMPOUND 1-amino-2-hydroxyethane ChemIDplus 2-Amino-ethanol ChEMBL 2-Hydroxyethylamine KEGG_COMPOUND 2-amino-1-ethanol NIST_Chemistry_WebBook 2-aminoethan-1-ol NIST_Chemistry_WebBook 2-aminoethyl alcohol NIST_Chemistry_WebBook Aethanolamin ChemIDplus Aminoethanol KEGG_COMPOUND ETA ChEBI Hea IUPAC MEA ChemIDplus MONOETHANOLAMINE ChEMBL beta-aminoethanol NIST_Chemistry_WebBook beta-aminoethyl alcohol NIST_Chemistry_WebBook beta-ethanolamine NIST_Chemistry_WebBook beta-hydroxyethylamine NIST_Chemistry_WebBook colamine ChemIDplus glycinol ChemIDplus monoethanolamine ChemIDplus An optically active form of lactate having (R)-configuration. -1 C3H5O3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 JVTAAEKCZFNVCJ-UWTATZPHSA-M 89.07000 89.02442 C[C@@H](O)C([O-])=O CHEBI:11001 CHEBI:18684 Beilstein:4655978 Gmelin:362716 KEGG:C00256 MetaCyc:D-LACTATE Reaxys:4655978 (2R)-2-hydroxypropanoate (R)-lactate chebi_ontology D-2-hydroxypropanoate D-2-hydroxypropionate D-lactate CHEBI:16004 (R)-lactate Beilstein:4655978 Beilstein Gmelin:362716 Gmelin Reaxys:4655978 Reaxys (2R)-2-hydroxypropanoate IUPAC (R)-lactate UniProt D-2-hydroxypropanoate ChEBI D-2-hydroxypropionate ChEBI D-lactate ChEBI -2 CH3AsO3 InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2 QYPPRTNMGCREIM-UHFFFAOYSA-L 137.95432 137.93091 C[As]([O-])([O-])=O CHEBI:14596 CHEBI:25277 Gmelin:324080 KEGG:C07294 UM-BBD_compID:c0752 methylarsonate chebi_ontology MeAsO3(2-) [As(CH3)O3](2-) CHEBI:16005 methylarsonate(2-) Gmelin:324080 Gmelin UM-BBD_compID:c0752 UM-BBD methylarsonate IUPAC MeAsO3(2-) ChEBI [As(CH3)O3](2-) ChEBI 0 CH4S InChI=1S/CH4S/c1-2/h2H,1H3 LSDPWZHWYPCBBB-UHFFFAOYSA-N 48.10846 48.00337 CS CHEBI:14586 CHEBI:25225 CHEBI:6814 CAS:74-93-1 KEGG:C00409 KNApSAcK:C00001258 PDBeChem:MEE UM-BBD_compID:c0238 Methanethiol methanethiol chebi_ontology Methylmercaptan CHEBI:16007 methanethiol CAS:74-93-1 KEGG COMPOUND UM-BBD_compID:c0238 UM-BBD Methanethiol KEGG_COMPOUND methanethiol UniProt Methylmercaptan KEGG_COMPOUND An optically active form of glutamic acid having L-configuration. 0 C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N 147.12930 147.05316 N[C@@H](CCC(O)=O)C(O)=O CHEBI:21304 CHEBI:42825 CHEBI:6224 BPDB:2297 Beilstein:1723801 CAS:56-86-0 DrugBank:DB00142 Drug_Central:1310 Gmelin:3502 HMDB:HMDB0000148 KEGG:C00025 KEGG:D00007 KNApSAcK:C00001358 LINCS:LSM-36375 MetaCyc:GLT PDBeChem:GLU_LFOH PMID:15739367 PMID:15930465 PMID:16719819 PMID:16892196 PMID:19581495 PMID:22219301 PMID:22735334 Reaxys:1723801 Wikipedia:L-Glutamic_Acid (2S)-2-aminopentanedioic acid L-Glutamic acid L-glutamic acid chebi_ontology (S)-2-aminopentanedioic acid (S)-glutamic acid E GLUTAMIC ACID Glu Glutamate L-Glu L-Glutaminic acid L-Glutaminsaeure acide glutamique acido glutamico acidum glutamicum glutamic acid CHEBI:16015 L-glutamic acid Beilstein:1723801 Beilstein CAS:56-86-0 ChemIDplus CAS:56-86-0 KEGG COMPOUND CAS:56-86-0 NIST Chemistry WebBook Drug_Central:1310 DrugCentral Gmelin:3502 Gmelin PMID:15739367 Europe PMC PMID:15930465 Europe PMC PMID:16719819 Europe PMC PMID:16892196 Europe PMC PMID:19581495 Europe PMC PMID:22219301 Europe PMC PMID:22735334 Europe PMC Reaxys:1723801 Reaxys (2S)-2-aminopentanedioic acid IUPAC L-Glutamic acid KEGG_COMPOUND L-glutamic acid IUPAC (S)-2-aminopentanedioic acid ChEBI (S)-glutamic acid NIST_Chemistry_WebBook E ChEBI GLUTAMIC ACID PDBeChem Glu ChEBI Glutamate KEGG_COMPOUND L-Glu ChEBI L-Glutaminic acid KEGG_COMPOUND L-Glutaminsaeure ChEBI acide glutamique ChEBI acido glutamico ChEBI acidum glutamicum ChEBI glutamic acid ChEBI A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. 0 C13H17N3O InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 RMMXTBMQSGEXHJ-UHFFFAOYSA-N 231.29360 231.13716 CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O Beilstein:222626 CAS:58-15-1 DrugBank:DB01424 Drug_Central:171 Gmelin:103164 HMDB:HMDB0015493 KEGG:C07539 KEGG:D00556 LINCS:LSM-20000 PMID:23603897 PMID:23727364 PMID:24428683 Reaxys:222626 Wikipedia:Aminophenazone 4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one chebi_ontology (Dimethylamino)phenazone 1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone 1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one 2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone 3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole 4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one 4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one 4-(Dimethylamino)antipyrine 4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone 4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one 4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone 4-Dimethylaminoantipyrine 4-Dimethylaminophenazone Aminofenazone Aminophenazon Aminopyrine Dimethylaminoantipyrine Dimethylaminoazophene Dimethylaminophenazon Dimethylaminophenazone Dimethylaminophenyldimethylpyrazolone Dipyrine aminofenazona aminophenazone aminophenazonum CHEBI:160246 aminophenazone Beilstein:222626 Beilstein CAS:58-15-1 ChemIDplus CAS:58-15-1 DrugBank CAS:58-15-1 KEGG COMPOUND CAS:58-15-1 KEGG DRUG CAS:58-15-1 NIST Chemistry WebBook Drug_Central:171 DrugCentral Gmelin:103164 Gmelin PMID:23603897 Europe PMC PMID:23727364 Europe PMC PMID:24428683 Europe PMC Reaxys:222626 Reaxys 4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one IUPAC (Dimethylamino)phenazone NIST_Chemistry_WebBook 1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone ChemIDplus 1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone NIST_Chemistry_WebBook 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one ChemIDplus 2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone ChemIDplus 3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole ChemIDplus 4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one ChemIDplus 4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one NIST_Chemistry_WebBook 4-(Dimethylamino)antipyrine ChemIDplus 4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone ChemIDplus 4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one ChemIDplus 4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone ChemIDplus 4-Dimethylaminoantipyrine KEGG_COMPOUND 4-Dimethylaminophenazone ChemIDplus Aminofenazone ChemIDplus Aminophenazon ChEBI Aminopyrine KEGG_DRUG Dimethylaminoantipyrine ChemIDplus Dimethylaminoazophene ChemIDplus Dimethylaminophenazon ChemIDplus Dimethylaminophenazone ChemIDplus Dimethylaminophenyldimethylpyrazolone ChemIDplus Dipyrine DrugBank aminofenazona ChemIDplus aminophenazone KEGG_DRUG aminophenazonum ChemIDplus A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120degreeC). 0 C3H7NO2 InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 FGLBSLMDCBOPQK-UHFFFAOYSA-N 89.09322 89.04768 CC(C)[N+]([O-])=O CHEBI:11632 CHEBI:1226 CHEBI:19727 CHEBI:44443 CAS:79-46-9 KEGG:C02116 MetaCyc:CPD-244 PDBeChem:NIS PMID:1934149 PMID:21860502 PMID:22319232 PMID:25892624 Reaxys:1740684 UM-BBD_compID:c0555 Wikipedia:2-Nitropropane 2-Nitropropane 2-nitropropane chebi_ontology dimethylnitromethane i-C3H7NO2 isonitropropane sec-nitropropane CHEBI:16037 2-nitropropane CAS:79-46-9 KEGG COMPOUND CAS:79-46-9 NIST Chemistry WebBook PMID:1934149 Europe PMC PMID:21860502 Europe PMC PMID:22319232 Europe PMC PMID:25892624 Europe PMC Reaxys:1740684 Reaxys UM-BBD_compID:c0555 UM-BBD 2-Nitropropane KEGG_COMPOUND 2-nitropropane IUPAC dimethylnitromethane NIST_Chemistry_WebBook i-C3H7NO2 NIST_Chemistry_WebBook isonitropropane NIST_Chemistry_WebBook sec-nitropropane NIST_Chemistry_WebBook An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. 0 C4H5N3O InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N 111.10212 111.04326 Nc1cc[nH]c(=O)n1 CHEBI:14066 CHEBI:23531 CHEBI:4072 CHEBI:41732 Beilstein:2637 CAS:71-30-7 Gmelin:82472 HMDB:HMDB0000630 KEGG:C00380 KNApSAcK:C00001498 MetaCyc:CYTOSINE PDBeChem:CYT PMID:14253484 PMID:22770225 PMID:7877593 Reaxys:2637 Wikipedia:Cytosine 4-aminopyrimidin-2(1H)-one Cytosine cytosine chebi_ontology 4-amino-2(1H)-pyrimidinone 4-amino-2-hydroxypyrimidine C Cyt Cytosin Zytosin CHEBI:16040 cytosine Beilstein:2637 Beilstein CAS:71-30-7 ChemIDplus CAS:71-30-7 KEGG COMPOUND CAS:71-30-7 NIST Chemistry WebBook Gmelin:82472 Gmelin PMID:14253484 Europe PMC PMID:22770225 Europe PMC PMID:7877593 Europe PMC Reaxys:2637 Reaxys 4-aminopyrimidin-2(1H)-one IUPAC Cytosine KEGG_COMPOUND cytosine UniProt 4-amino-2(1H)-pyrimidinone NIST_Chemistry_WebBook 4-amino-2-hydroxypyrimidine NIST_Chemistry_WebBook C ChEBI Cyt CBN Cytosin ChEBI Zytosin ChEBI A monoatomic monoanion resulting from the addition of an electron to any halogen atom. -1 X 0.0 0.0 [*-] CHEBI:14384 CHEBI:5605 KEGG:C00462 halide ions chebi_ontology HX Halide a halide anion halide anions halide(1-) halides halogen anion CHEBI:16042 halide anion halide ions IUPAC HX KEGG_COMPOUND Halide KEGG_COMPOUND a halide anion UniProt halide anions ChEBI halide(1-) ChEBI halides ChEBI halogen anion ChEBI An alkene that is propane with a double bond at position 1. 0 C3H6 InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 QQONPFPTGQHPMA-UHFFFAOYSA-N 42.07974 42.04695 CC=C CHEBI:14906 CHEBI:26309 CHEBI:8486 Beilstein:1696878 CAS:115-07-1 Gmelin:852 KEGG:C11505 MetaCyc:PROPENE PMID:24242248 PMID:24504669 Reaxys:1696878 UM-BBD_compID:c0067 Wikipedia:Propene Propene prop-1-ene propene chebi_ontology 1-propene 1-propylene CH2=CH-CH3 R-1270 methylethene methylethylene propylene CHEBI:16052 propene Beilstein:1696878 Beilstein CAS:115-07-1 ChemIDplus CAS:115-07-1 KEGG COMPOUND CAS:115-07-1 NIST Chemistry WebBook Gmelin:852 Gmelin PMID:24242248 Europe PMC PMID:24504669 Europe PMC Reaxys:1696878 Reaxys UM-BBD_compID:c0067 UM-BBD Propene KEGG_COMPOUND prop-1-ene IUPAC propene UniProt 1-propene NIST_Chemistry_WebBook 1-propylene NIST_Chemistry_WebBook CH2=CH-CH3 IUPAC R-1270 ChEBI methylethene NIST_Chemistry_WebBook methylethylene NIST_Chemistry_WebBook propylene NIST_Chemistry_WebBook A retinal having 2E,4Z,6E,8E-double bond geometry. 0 C20H28O 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+ NCYCYZXNIZJOKI-IOUUIBBYSA-N 284.43570 284.21402 CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O CHEBI:11311 CHEBI:19119 CHEBI:727 CAS:564-87-4 HMDB:HMDB0002152 KEGG:C02110 LIPID_MAPS_instance:LMPR01090003 MetaCyc:CPD-881 PMID:10655150 PMID:11161734 PMID:11390257 PMID:16026160 PMID:17003450 PMID:18370404 PMID:18563917 PMID:18606814 PMID:19339306 PMID:19830653 PMID:2440575 Reaxys:1914181 11-cis-Retinal 11-cis-retinal chebi_ontology (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal 11-cis-Retinene 11-cis-Vitamin A aldehyde 11-cis-retinene 11-cis-vitamin A aldehyde CHEBI:16066 11-cis-retinal CAS:564-87-4 HMDB LIPID_MAPS_instance:LMPR01090003 LIPID MAPS PMID:10655150 Europe PMC PMID:11161734 Europe PMC PMID:11390257 Europe PMC PMID:16026160 Europe PMC PMID:17003450 Europe PMC PMID:18370404 Europe PMC PMID:18563917 Europe PMC PMID:18606814 Europe PMC PMID:19339306 Europe PMC PMID:19830653 Europe PMC PMID:2440575 Europe PMC Reaxys:1914181 Reaxys 11-cis-Retinal KEGG_COMPOUND 11-cis-retinal ChEBI 11-cis-retinal IUPAC 11-cis-retinal UniProt (2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal IUPAC 11-cis-Retinene KEGG_COMPOUND 11-cis-Vitamin A aldehyde KEGG_COMPOUND 11-cis-retinene ChEBI 11-cis-vitamin A aldehyde ChEBI An alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum. 0 C8H10 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 YNQLUTRBYVCPMQ-UHFFFAOYSA-N 106.16500 106.07825 CCc1ccccc1 CHEBI:14229 CHEBI:23999 CHEBI:45136 CHEBI:4898 Beilstein:1901871 CAS:100-41-4 DrugBank:DB01722 Gmelin:2990 HMDB:HMDB0059905 KEGG:C07111 MetaCyc:ETHYLBENZENE Reaxys:1901871 UM-BBD_compID:c0116 Wikipedia:Ethylbenzene Ethylbenzene ethylbenzene chebi_ontology Aethylbenzol Ethylbenzol Ethylenzene PHENYLETHANE Phenylethane alpha-methyltoluene CHEBI:16101 ethylbenzene Beilstein:1901871 Beilstein CAS:100-41-4 KEGG COMPOUND CAS:100-41-4 NIST Chemistry WebBook Gmelin:2990 Gmelin Reaxys:1901871 Reaxys UM-BBD_compID:c0116 UM-BBD Ethylbenzene KEGG_COMPOUND ethylbenzene IUPAC ethylbenzene UniProt Aethylbenzol ChEBI Ethylbenzol KEGG_COMPOUND Ethylenzene KEGG_COMPOUND PHENYLETHANE PDBeChem Phenylethane KEGG_COMPOUND alpha-methyltoluene NIST_Chemistry_WebBook A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. 0 C27H46O 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 HVYWMOMLDIMFJA-DPAQBDIFSA-N 386.655 386.35487 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C CHEBI:13982 CHEBI:23204 CHEBI:3659 CHEBI:41564 Beilstein:2060565 CAS:57-88-5 DrugBank:DB04540 Gmelin:550297 HMDB:HMDB0000067 KEGG:C00187 KEGG:D00040 KNApSAcK:C00003648 LIPID_MAPS_instance:LMST01010001 MetaCyc:CHOLESTEROL PDBeChem:CLR PMID:10901445 PMID:11412894 PMID:16341241 PMID:24287311 PMID:25308664 PMID:25451949 PMID:25522988 PMID:25658343 PMID:25977713 PMID:4696527 PMID:8838010 Reaxys:2060565 Wikipedia:Cholesterol CHOLESTEROL Cholesterol cholest-5-en-3beta-ol cholesterol chebi_ontology (3beta,14beta,17alpha)-cholest-5-en-3-ol Cholest-5-en-3beta-ol Cholesterin CHEBI:16113 cholesterol cholesterol Beilstein:2060565 Beilstein CAS:57-88-5 ChemIDplus CAS:57-88-5 KEGG COMPOUND CAS:57-88-5 NIST Chemistry WebBook Gmelin:550297 Gmelin LIPID_MAPS_instance:LMST01010001 LIPID MAPS PMID:10901445 Europe PMC PMID:11412894 Europe PMC PMID:16341241 Europe PMC PMID:24287311 Europe PMC PMID:25308664 Europe PMC PMID:25451949 Europe PMC PMID:25522988 Europe PMC PMID:25658343 Europe PMC PMID:25977713 Europe PMC PMID:4696527 Europe PMC PMID:8838010 Europe PMC Reaxys:2060565 Reaxys CHOLESTEROL PDBeChem Cholesterol KEGG_COMPOUND cholest-5-en-3beta-ol IUPAC cholesterol UniProt (3beta,14beta,17alpha)-cholest-5-en-3-ol IUPAC Cholest-5-en-3beta-ol KEGG_COMPOUND Cholesterin NIST_Chemistry_WebBook A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. 0 C14H9Cl5 InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H YVGGHNCTFXOJCH-UHFFFAOYSA-N 354.48476 351.91469 Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl CHEBI:11129 CHEBI:18849 CHEBI:472 Beilstein:1882657 CAS:50-29-3 Drug_Central:4396 Gmelin:509864 HMDB:HMDB0032127 KEGG:C04623 KEGG:D07367 LINCS:LSM-19015 MetaCyc:CPD-43 PMID:17949680 PMID:24328540 PPDB:3140 Reaxys:1882657 UM-BBD_compID:c0384 Wikipedia:DDT 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene DDT chebi_ontology 1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene] 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane 4,4'-DDT Clofenotane Dichlorodiphenyltrichloroethane alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane clofenotane dichlorodiphenyltrichloroethane p,p'-DDT p,p'-dichlorodiphenyltrichloroethane CHEBI:16130 DDT Beilstein:1882657 ChemIDplus CAS:50-29-3 ChemIDplus CAS:50-29-3 KEGG COMPOUND CAS:50-29-3 NIST Chemistry WebBook Drug_Central:4396 DrugCentral Gmelin:509864 Gmelin PMID:17949680 Europe PMC PMID:24328540 Europe PMC Reaxys:1882657 Reaxys UM-BBD_compID:c0384 UM-BBD 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene IUPAC DDT KEGG_COMPOUND 1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene] UM-BBD 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane KEGG_COMPOUND 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane KEGG_COMPOUND 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane UniProt 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane NIST_Chemistry_WebBook 4,4'-DDT ChemIDplus Clofenotane KEGG_COMPOUND Dichlorodiphenyltrichloroethane KEGG_COMPOUND alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane NIST_Chemistry_WebBook clofenotane ChemIDplus dichlorodiphenyltrichloroethane NIST_Chemistry_WebBook p,p'-DDT ChemIDplus p,p'-dichlorodiphenyltrichloroethane ChemIDplus An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. 0 H3N InChI=1S/H3N/h1H3 QGZKDVFQNNGYKY-UHFFFAOYSA-N 17.03056 17.02655 [H]N([H])[H] CHEBI:13405 CHEBI:13406 CHEBI:13407 CHEBI:13771 CHEBI:22533 CHEBI:44269 CHEBI:44284 CHEBI:44404 CHEBI:7434 Beilstein:3587154 CAS:7664-41-7 Drug_Central:4625 Gmelin:79 HMDB:HMDB0000051 KEGG:C00014 KEGG:D02916 KNApSAcK:C00007267 MetaCyc:AMMONIA MolBase:930 PDBeChem:NH3 PMID:110589 PMID:11139349 PMID:11540049 PMID:11746427 PMID:11783653 PMID:13753780 PMID:14663195 PMID:15092448 PMID:15094021 PMID:15554424 PMID:15969015 PMID:16008360 PMID:16050680 PMID:16348008 PMID:16349403 PMID:16614889 PMID:16664306 PMID:16842901 PMID:17025297 PMID:17439666 PMID:17569513 PMID:17737668 PMID:18670398 PMID:22002069 PMID:22081570 PMID:22088435 PMID:22100291 PMID:22130175 PMID:22150211 PMID:22240068 PMID:22290316 PMID:22342082 PMID:22385337 PMID:22443779 PMID:22560242 Reaxys:3587154 Wikipedia:Ammonia AMMONIA Ammonia ammonia azane chebi_ontology Ammoniak NH3 R-717 [NH3] ammoniac amoniaco spirit of hartshorn CHEBI:16134 ammonia Beilstein:3587154 Beilstein Beilstein:3587154 Beilstein CAS:7664-41-7 ChemIDplus CAS:7664-41-7 KEGG COMPOUND CAS:7664-41-7 NIST Chemistry WebBook CAS:7664-41-7 ChemIDplus CAS:7664-41-7 KEGG COMPOUND CAS:7664-41-7 NIST Chemistry WebBook Drug_Central:4625 DrugCentral Drug_Central:4625 DrugCentral Gmelin:79 Gmelin Gmelin:79 Gmelin PMID:110589 Europe PMC PMID:110589 Europe PMC PMID:11139349 Europe PMC PMID:11139349 Europe PMC PMID:11540049 Europe PMC PMID:11540049 Europe PMC PMID:11746427 Europe PMC PMID:11746427 Europe PMC PMID:11783653 Europe PMC PMID:11783653 Europe PMC PMID:13753780 Europe PMC PMID:13753780 Europe PMC PMID:14663195 Europe PMC PMID:14663195 Europe PMC PMID:15092448 Europe PMC PMID:15092448 Europe PMC PMID:15094021 Europe PMC PMID:15094021 Europe PMC PMID:15554424 Europe PMC PMID:15554424 Europe PMC PMID:15969015 Europe PMC PMID:15969015 Europe PMC PMID:16008360 Europe PMC PMID:16008360 Europe PMC PMID:16050680 Europe PMC PMID:16050680 Europe PMC PMID:16348008 Europe PMC PMID:16348008 Europe PMC PMID:16349403 Europe PMC PMID:16349403 Europe PMC PMID:16614889 Europe PMC PMID:16614889 Europe PMC PMID:16664306 Europe PMC PMID:16664306 Europe PMC PMID:16842901 Europe PMC PMID:16842901 Europe PMC PMID:17025297 Europe PMC PMID:17025297 Europe PMC PMID:17439666 Europe PMC PMID:17439666 Europe PMC PMID:17569513 Europe PMC PMID:17569513 Europe PMC PMID:17737668 Europe PMC PMID:17737668 Europe PMC PMID:18670398 Europe PMC PMID:18670398 Europe PMC PMID:22002069 Europe PMC PMID:22002069 Europe PMC PMID:22081570 Europe PMC PMID:22081570 Europe PMC PMID:22088435 Europe PMC PMID:22088435 Europe PMC PMID:22100291 Europe PMC PMID:22100291 Europe PMC PMID:22130175 Europe PMC PMID:22130175 Europe PMC PMID:22150211 Europe PMC PMID:22150211 Europe PMC PMID:22240068 Europe PMC PMID:22240068 Europe PMC PMID:22290316 Europe PMC PMID:22290316 Europe PMC PMID:22342082 Europe PMC PMID:22342082 Europe PMC PMID:22385337 Europe PMC PMID:22385337 Europe PMC PMID:22443779 Europe PMC PMID:22443779 Europe PMC PMID:22560242 Europe PMC PMID:22560242 Europe PMC Reaxys:3587154 Reaxys Reaxys:3587154 Reaxys AMMONIA PDBeChem Ammonia KEGG_COMPOUND ammonia IUPAC azane IUPAC Ammoniak ChemIDplus NH3 IUPAC NH3 KEGG_COMPOUND NH3 UniProt R-717 ChEBI [NH3] MolBase ammoniac ChEBI amoniaco ChEBI spirit of hartshorn ChemIDplus A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen. 0 H2S InChI=1S/H2S/h1H2 RWSOTUBLDIXVET-UHFFFAOYSA-N 34.08188 33.98772 [H]S[H] CHEBI:13356 CHEBI:14414 CHEBI:24639 CHEBI:43058 CHEBI:45489 CHEBI:5787 Beilstein:3535004 CAS:7783-06-4 Drug_Central:4260 Gmelin:303 KEGG:C00283 KNApSAcK:C00007266 MolBase:1709 PDBeChem:H2S PMID:11788560 PMID:14654297 PMID:15003943 PMID:15607739 PMID:16446402 PMID:18098324 PMID:18524810 PMID:18948540 PMID:19695225 PMID:22004989 PMID:22378060 PMID:22448627 PMID:22473176 PMID:22486842 PMID:22520971 PMID:22787557 UM-BBD_compID:c0239 Wikipedia:Hydrogen_sulfide Hydrogen sulfide dihydridosulfur dihydrogen(sulfide) hydrogen sulfide sulfane chebi_ontology H2S HYDROSULFURIC ACID Hydrogen-sulfide Schwefelwasserstoff Sulfide [SH2] acide sulfhydrique dihydrogen monosulfide dihydrogen sulfide hydrogen monosulfide hydrogen sulphide hydrogene sulfure sulfure d'hydrogene CHEBI:16136 hydrogen sulfide Beilstein:3535004 Beilstein CAS:7783-06-4 ChemIDplus CAS:7783-06-4 KEGG COMPOUND CAS:7783-06-4 NIST Chemistry WebBook Drug_Central:4260 DrugCentral Gmelin:303 Gmelin PMID:11788560 Europe PMC PMID:14654297 Europe PMC PMID:15003943 Europe PMC PMID:15607739 Europe PMC PMID:16446402 Europe PMC PMID:18098324 Europe PMC PMID:18524810 Europe PMC PMID:18948540 Europe PMC PMID:19695225 Europe PMC PMID:22004989 Europe PMC PMID:22378060 Europe PMC PMID:22448627 Europe PMC PMID:22473176 Europe PMC PMID:22486842 Europe PMC PMID:22520971 Europe PMC PMID:22787557 Europe PMC UM-BBD_compID:c0239 UM-BBD Hydrogen sulfide KEGG_COMPOUND dihydridosulfur IUPAC dihydrogen(sulfide) IUPAC hydrogen sulfide IUPAC sulfane IUPAC H2S IUPAC H2S KEGG_COMPOUND HYDROSULFURIC ACID PDBeChem Hydrogen-sulfide KEGG_COMPOUND Schwefelwasserstoff ChemIDplus Sulfide KEGG_COMPOUND [SH2] MolBase acide sulfhydrique ChemIDplus dihydrogen monosulfide NIST_Chemistry_WebBook dihydrogen sulfide NIST_Chemistry_WebBook hydrogen monosulfide NIST_Chemistry_WebBook hydrogen sulphide ChemIDplus hydrogene sulfure ChemIDplus sulfure d'hydrogene ChEBI The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. -1 C7H5O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 WPYMKLBDIGXBTP-UHFFFAOYSA-M 121.11340 121.02950 [O-]C(=O)c1ccccc1 CHEBI:13879 CHEBI:22717 Beilstein:1862486 CAS:766-76-7 Gmelin:2945 HMDB:HMDB0001870 KEGG:C00180 MetaCyc:BENZOATE Reaxys:1862486 UM-BBD_compID:c0121 benzoate chebi_ontology Benzenecarboxylate Benzeneformate Benzenemethanoate Phenylcarboxylate Phenylformate benzoate anion benzoic acid, ion(1-) CHEBI:16150 benzoate Beilstein:1862486 Beilstein CAS:766-76-7 ChemIDplus CAS:766-76-7 NIST Chemistry WebBook Gmelin:2945 Gmelin Reaxys:1862486 Reaxys UM-BBD_compID:c0121 UM-BBD benzoate IUPAC benzoate UniProt Benzenecarboxylate HMDB Benzeneformate HMDB Benzenemethanoate HMDB Phenylcarboxylate HMDB Phenylformate HMDB benzoate anion NIST_Chemistry_WebBook benzoic acid, ion(1-) ChemIDplus A sulfuric ester obtained by the formal condensation of a hydroxy group of any steroid with sulfuric acid. CHEBI:15110 CHEBI:26760 CHEBI:9264 KEGG:C02590 chebi_ontology Phenolic steroid O-sulfate Steroid O-sulfate steroid O-sulfates steroid sulfates CHEBI:16158 steroid sulfate Phenolic steroid O-sulfate KEGG_COMPOUND Steroid O-sulfate KEGG_COMPOUND steroid O-sulfates ChEBI steroid sulfates ChEBI A dihydroxybenzoate that is the conjugate base of o-orsellinic acid. -1 C8H7O4 InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 AMKYESDOVDKZKV-UHFFFAOYSA-M 167.13878 167.03498 Cc1cc(O)cc(O)c1C([O-])=O CHEBI:11441 CHEBI:14700 CHEBI:25724 MetaCyc:CPD-47 Reaxys:14405027 2,4-dihydroxy-6-methylbenzoate chebi_ontology orsellinate CHEBI:16162 o-orsellinate Reaxys:14405027 Reaxys 2,4-dihydroxy-6-methylbenzoate IUPAC orsellinate UniProt A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). 0 CH4 InChI=1S/CH4/h1H4 VNWKTOKETHGBQD-UHFFFAOYSA-N 16.04246 16.03130 [H]C([H])([H])[H] CHEBI:14585 CHEBI:25220 CHEBI:6811 Beilstein:1718732 CAS:74-82-8 Gmelin:59 HMDB:HMDB0002714 KEGG:C01438 MetaCyc:CH4 PMID:17791569 PMID:23104415 PMID:23353606 PMID:23376302 PMID:23397538 PMID:23718889 PMID:23739479 PMID:23742231 PMID:23756351 PMID:24132456 PMID:24161402 PMID:24259373 Patent:FR994032 Patent:US2583090 Reaxys:1718732 UM-BBD_compID:c0095 Wikipedia:Methane Methane methane tetrahydridocarbon chebi_ontology CH4 Methan marsh gas metano methyl hydride CHEBI:16183 methane Beilstein:1718732 ChemIDplus CAS:74-82-8 ChemIDplus CAS:74-82-8 KEGG COMPOUND CAS:74-82-8 NIST Chemistry WebBook Gmelin:59 Gmelin PMID:17791569 Europe PMC PMID:23104415 Europe PMC PMID:23353606 Europe PMC PMID:23376302 Europe PMC PMID:23397538 Europe PMC PMID:23718889 Europe PMC PMID:23739479 Europe PMC PMID:23742231 Europe PMC PMID:23756351 Europe PMC PMID:24132456 Europe PMC PMID:24161402 Europe PMC PMID:24259373 Europe PMC Reaxys:1718732 Reaxys UM-BBD_compID:c0095 UM-BBD Methane KEGG_COMPOUND methane ChEBI methane IUPAC methane UniProt tetrahydridocarbon IUPAC CH4 IUPAC Methan ChEBI marsh gas NIST_Chemistry_WebBook metano ChEBI methyl hydride ChemIDplus A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. -2 O4S InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 QAOWNCQODCNURD-UHFFFAOYSA-L 96.06360 95.95283 [O-]S([O-])(=O)=O CHEBI:15135 CHEBI:45687 CHEBI:9335 Beilstein:3648446 CAS:14808-79-8 Gmelin:2120 HMDB:HMDB0001448 KEGG:C00059 KEGG:D05963 MetaCyc:SULFATE PDBeChem:SO4 PMID:11200094 PMID:11452993 PMID:11581495 PMID:11798107 PMID:12166931 PMID:12668033 PMID:14597181 PMID:15093386 PMID:15984785 PMID:16186560 PMID:16345535 PMID:16347366 PMID:16348007 PMID:16483812 PMID:16534979 PMID:16656509 PMID:16742508 PMID:16742518 PMID:17120760 PMID:17420092 PMID:17439666 PMID:17709180 PMID:18398178 PMID:18815700 PMID:18846414 PMID:19047345 PMID:19244483 PMID:19544990 PMID:19628332 PMID:19812358 PMID:30398859 Reaxys:3648446 Wikipedia:Sulfate Sulfate sulfate tetraoxidosulfate(2-) tetraoxosulfate(2-) tetraoxosulfate(VI) chebi_ontology SO4(2-) SULFATE ION Sulfate anion(2-) Sulfate dianion Sulfate(2-) Sulfuric acid ion(2-) [SO4](2-) sulphate sulphate ion CHEBI:16189 sulfate Beilstein:3648446 Beilstein CAS:14808-79-8 ChemIDplus CAS:14808-79-8 NIST Chemistry WebBook Gmelin:2120 Gmelin PMID:11200094 Europe PMC PMID:11452993 Europe PMC PMID:11581495 Europe PMC PMID:11798107 Europe PMC PMID:12166931 Europe PMC PMID:12668033 Europe PMC PMID:14597181 Europe PMC PMID:15093386 Europe PMC PMID:15984785 Europe PMC PMID:16186560 Europe PMC PMID:16345535 Europe PMC PMID:16347366 Europe PMC PMID:16348007 Europe PMC PMID:16483812 Europe PMC PMID:16534979 Europe PMC PMID:16656509 Europe PMC PMID:16742508 Europe PMC PMID:16742518 Europe PMC PMID:17120760 Europe PMC PMID:17420092 Europe PMC PMID:17439666 Europe PMC PMID:17709180 Europe PMC PMID:18398178 Europe PMC PMID:18815700 Europe PMC PMID:18846414 Europe PMC PMID:19047345 Europe PMC PMID:19244483 Europe PMC PMID:19544990 Europe PMC PMID:19628332 Europe PMC PMID:19812358 Europe PMC PMID:30398859 Europe PMC Reaxys:3648446 Reaxys Sulfate KEGG_COMPOUND sulfate IUPAC sulfate UniProt tetraoxidosulfate(2-) IUPAC tetraoxosulfate(2-) IUPAC tetraoxosulfate(VI) IUPAC SO4(2-) IUPAC SULFATE ION PDBeChem Sulfate anion(2-) HMDB Sulfate dianion HMDB Sulfate(2-) HMDB Sulfuric acid ion(2-) HMDB [SO4](2-) IUPAC sulphate ChEBI sulphate ion ChEBI An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. 0 C18H34O2 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- ZQPPMHVWECSIRJ-KTKRTIGZSA-N 282.46140 282.25588 CCCCCCCC\C=C/CCCCCCCC(O)=O CHEBI:104361 CHEBI:25664 CHEBI:44741 CHEBI:7741 Beilstein:1726542 CAS:112-80-1 DrugBank:DB04224 Drug_Central:3400 ECMDB:ECMDB21348 Gmelin:109551 Gmelin:57556 HMDB:HMDB0000207 KEGG:C00712 KEGG:D02315 KNApSAcK:C00001232 LIPID_MAPS_instance:LMFA01030002 PDBeChem:OLA PMID:11304127 PMID:15325315 PMID:15723125 PMID:18772370 PMID:19761868 PMID:23844805 PMID:24819471 PMID:25584012 PMID:25794012 PMID:5332408 PMID:6205897 Reaxys:1726542 Wikipedia:Oleic_acid (9Z)-octadec-9-enoic acid OLEIC ACID Oleic acid chebi_ontology (9Z)-Octadecenoic acid (Z)-Octadec-9-enoic acid 18:1 n-9 18:1Delta9cis C18:1 n-9 FA 18:1 Octadec-9-enoic acid Oelsaeure Oleate cis-9-octadecenoic acid cis-Delta(9)-octadecenoic acid cis-oleic acid CHEBI:16196 oleic acid Beilstein:1726542 Beilstein CAS:112-80-1 ChemIDplus CAS:112-80-1 KEGG COMPOUND CAS:112-80-1 NIST Chemistry WebBook Drug_Central:3400 DrugCentral Gmelin:109551 Gmelin Gmelin:57556 Gmelin LIPID_MAPS_instance:LMFA01030002 LIPID MAPS PMID:11304127 Europe PMC PMID:15325315 Europe PMC PMID:15723125 Europe PMC PMID:18772370 Europe PMC PMID:19761868 Europe PMC PMID:23844805 Europe PMC PMID:24819471 Europe PMC PMID:25584012 Europe PMC PMID:25794012 Europe PMC PMID:5332408 Europe PMC PMID:6205897 Europe PMC Reaxys:1726542 Reaxys (9Z)-octadec-9-enoic acid IUPAC OLEIC ACID PDBeChem Oleic acid KEGG_COMPOUND (9Z)-Octadecenoic acid KEGG_COMPOUND (Z)-Octadec-9-enoic acid KEGG_COMPOUND 18:1 n-9 ChEBI 18:1Delta9cis ChEBI C18:1 n-9 ChEBI FA 18:1 ChEBI Octadec-9-enoic acid ChEMBL Oelsaeure ChEBI Oleate KEGG_COMPOUND cis-9-octadecenoic acid NIST_Chemistry_WebBook cis-Delta(9)-octadecenoic acid ChemIDplus cis-oleic acid ChEBI A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). carbamide http://langual.org 0 CH4N2O InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) XSQUKJJJFZCRTK-UHFFFAOYSA-N 60.05534 60.03236 NC(N)=O CHEBI:15292 CHEBI:27218 CHEBI:46379 CHEBI:9888 Beilstein:635724 CAS:57-13-6 Codex::927b DrugBank:DB03904 Drug_Central:4264 ECMDB:ECMDB04172 Europe::927b Gmelin:1378 HMDB:HMDB0000294 KEGG:C00086 KEGG:D00023 KNApSAcK:C00007314 MetaCyc:UREA PDBeChem:URE PMID:18037357 PMID:22770225 PPDB:1728 Reaxys:635724 UM-BBD_compID:c0165 Wikipedia:Urea YMDB:YMDB00003 http://www.langual.org/langual_thesaurus.asp?termid=B3058 UREA Urea urea chebi_ontology 1728 Carbamide E927b H2NC(O)NH2 Harnstoff Karbamid carbamide carbonyldiamide ur uree urea (carbamide) CHEBI:16199 LanguaL term definition: Food additive; technological purpose(s): flour treatment agent. urea Beilstein:635724 Beilstein CAS:57-13-6 ChemIDplus CAS:57-13-6 KEGG COMPOUND CAS:57-13-6 NIST Chemistry WebBook Drug_Central:4264 DrugCentral Gmelin:1378 Gmelin PMID:18037357 Europe PMC PMID:22770225 Europe PMC Reaxys:635724 Reaxys UM-BBD_compID:c0165 UM-BBD UREA PDBeChem Urea KEGG_COMPOUND urea IUPAC urea UniProt 1728 PPDB Carbamide KEGG_COMPOUND E927b ChEBI H2NC(O)NH2 ChEBI Harnstoff NIST_Chemistry_WebBook Karbamid ChEBI carbamide ChEBI carbonyldiamide NIST_Chemistry_WebBook ur IUPAC uree ChEBI A divalent inorganic anion obtained by removal of both protons from phosphonic acid -2 HO3P InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 ABLZXFCXXLZCGV-UHFFFAOYSA-L 79.97990 79.96743 [H]P([O-])([O-])=O CHEBI:14820 CHEBI:39856 CHEBI:8154 Gmelin:1618 KEGG:C06701 MetaCyc:PHOSPHONATE PDBeChem:2PO hydridotrioxidophosphate(2-) hydridotrioxophosphate(2-) chebi_ontology PHO3(2-) PHOSPHONATE Phosphonate [PHO3](2-) phosphonate CHEBI:16215 phosphonate(2-) Gmelin:1618 Gmelin hydridotrioxidophosphate(2-) IUPAC hydridotrioxophosphate(2-) IUPAC PHO3(2-) IUPAC PHOSPHONATE PDBeChem Phosphonate KEGG_COMPOUND [PHO3](2-) IUPAC phosphonate IUPAC phosphonate UniProt The arsenic oxoanion that is the conjugate base of dimethylarsinic acid. -1 C2H6AsO2 InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 OGGXGZAMXPVRFZ-UHFFFAOYSA-M 136.98944 136.95892 C[As](C)([O-])=O CHEBI:14171 CHEBI:23807 CHEBI:4619 CHEBI:48763 KEGG:C07308 PDBeChem:CAC PMID:19657532 PMID:21093857 UM-BBD_compID:c0753 Dimethylarsinate dimethylarsinate chebi_ontology CACODYLATE ION DMA Kakodylat Me2AsO2(-) [As(CH3)2O2](-) CHEBI:16223 dimethylarsinate PMID:19657532 Europe PMC PMID:21093857 Europe PMC UM-BBD_compID:c0753 UM-BBD Dimethylarsinate KEGG_COMPOUND dimethylarsinate IUPAC dimethylarsinate UniProt CACODYLATE ION PDBeChem DMA ChEBI Kakodylat ChEBI Me2AsO2(-) ChEBI [As(CH3)2O2](-) ChEBI An azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. 0 C5H5N InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N 79.09990 79.04220 c1ccncc1 CHEBI:14974 CHEBI:26415 CHEBI:8662 Beilstein:103233 CAS:110-86-1 Gmelin:1996 HMDB:HMDB0000926 KEGG:C00747 PDBeChem:0PY PMID:24364496 PMID:24425539 PMID:8070089 Reaxys:103233 Wikipedia:Pyridine Pyridine pyridine chebi_ontology Azabenzene py CHEBI:16227 pyridine Beilstein:103233 Beilstein CAS:110-86-1 ChemIDplus CAS:110-86-1 KEGG COMPOUND CAS:110-86-1 NIST Chemistry WebBook Gmelin:1996 Gmelin PMID:24364496 Europe PMC PMID:24425539 Europe PMC PMID:8070089 Europe PMC Reaxys:103233 Reaxys Pyridine KEGG_COMPOUND pyridine IUPAC pyridine UniProt Azabenzene KEGG_COMPOUND py IUPAC -1 HO InChI=1S/H2O/h1H2/p-1 XLYOFNOQVPJJNP-UHFFFAOYSA-M 17.00734 17.00329 [O-][H] CHEBI:13365 CHEBI:13419 CHEBI:44641 CHEBI:5594 CAS:14280-30-9 Gmelin:24714 KEGG:C01328 PDBeChem:OH hydridooxygenate(1-) hydroxide oxidanide chebi_ontology HO- HYDROXIDE ION Hydroxide ion OH(-) OH- CHEBI:16234 hydroxide CAS:14280-30-9 ChemIDplus CAS:14280-30-9 NIST Chemistry WebBook CAS:14280-30-9 ChemIDplus CAS:14280-30-9 NIST Chemistry WebBook Gmelin:24714 Gmelin Gmelin:24714 Gmelin hydridooxygenate(1-) IUPAC hydroxide IUPAC oxidanide IUPAC HO- KEGG_COMPOUND HYDROXIDE ION PDBeChem Hydroxide ion KEGG_COMPOUND OH(-) IUPAC OH- KEGG_COMPOUND A 2-aminopurine carrying a 6-oxo substituent. 0 C5H5N5O InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) UYTPUPDQBNUYGX-UHFFFAOYSA-N 151.126 151.04941 C12=C(N=C(NC1=O)N)NC=N2 CHEBI:14371 CHEBI:14372 CHEBI:24443 CHEBI:42948 CHEBI:5563 Beilstein:147911 CAS:73-40-5 DrugBank:DB02377 Gmelin:431879 HMDB:HMDB0000132 KEGG:C00242 KNApSAcK:C00001501 MetaCyc:GUANINE PDBeChem:GUN PMID:22770225 PMID:8070089 Reaxys:147911 Wikipedia:Guanine 2-amino-1,9-dihydro-6H-purin-6-one GUANINE Guanine guanine chebi_ontology 2-Amino-6-hydroxypurine 2-amino-6-oxopurine G Gua CHEBI:16235 guanine Beilstein:147911 Beilstein CAS:73-40-5 ChemIDplus CAS:73-40-5 KEGG COMPOUND CAS:73-40-5 NIST Chemistry WebBook Gmelin:431879 Gmelin PMID:22770225 Europe PMC PMID:8070089 Europe PMC Reaxys:147911 Reaxys 2-amino-1,9-dihydro-6H-purin-6-one IUPAC GUANINE PDBeChem Guanine KEGG_COMPOUND guanine UniProt 2-Amino-6-hydroxypurine KEGG_COMPOUND 2-amino-6-oxopurine ChEBI G ChEBI Gua CBN A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. 0 C2H6O InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 LFQSCWFLJHTTHZ-UHFFFAOYSA-N 46.06844 46.04186 CCO CHEBI:14222 CHEBI:23978 CHEBI:30878 CHEBI:30880 CHEBI:42377 CHEBI:44594 CHEBI:4879 Beilstein:1718733 CAS:64-17-5 DrugBank:DB00898 Drug_Central:1076 Gmelin:787 HMDB:HMDB0000108 KEGG:C00469 KEGG:D00068 KEGG:D06542 KNApSAcK:C00019560 MetaCyc:ETOH MolBase:858 MolBase:859 PDBeChem:EOH PMID:11046114 PMID:11090978 PMID:11198720 PMID:11200745 PMID:11262320 PMID:11303910 PMID:11333032 PMID:11505026 PMID:11590970 PMID:11728426 PMID:11750186 PMID:11754521 PMID:11810019 PMID:11826039 PMID:11981228 PMID:12824058 PMID:12829422 PMID:12888778 PMID:12946583 PMID:14674846 PMID:15019421 PMID:15239123 PMID:15285839 PMID:15464411 PMID:15465973 PMID:15749123 PMID:15900217 PMID:15902919 PMID:16084479 PMID:16133132 PMID:16352430 PMID:16390872 PMID:16737463 PMID:16891664 PMID:16934862 PMID:17043811 PMID:17190852 PMID:17663926 PMID:17687877 PMID:18095657 PMID:18249266 PMID:18320157 PMID:18347649 PMID:18408978 PMID:18411066 PMID:18456322 PMID:18513832 PMID:18922656 PMID:18925476 PMID:19280886 PMID:19359288 PMID:19384566 PMID:19458312 PMID:19851413 PMID:19901811 PMID:21600756 PMID:21762181 PMID:21881875 PMID:21967628 PMID:22019193 PMID:22222864 PMID:22261437 PMID:22286266 PMID:22306018 PMID:22331491 PMID:22336593 PPDB:1373 Reaxys:1718733 UM-BBD_compID:c0038 Wikipedia:Ethanol ETHANOL Ethanol ethanol chebi_ontology 1-hydroxyethane Aethanol Aethylalkohol Alkohol C2H5OH Dehydrated ethanol EtOH Ethyl alcohol Methylcarbinol [CH2Me(OH)] [OEtH] alcohol alcohol etilico alcool ethylique etanol hydroxyethane spiritus vini CHEBI:16236 ethanol Beilstein:1718733 Beilstein Beilstein:1718733 Beilstein CAS:64-17-5 ChemIDplus CAS:64-17-5 KEGG COMPOUND CAS:64-17-5 NIST Chemistry WebBook CAS:64-17-5 ChemIDplus CAS:64-17-5 KEGG COMPOUND CAS:64-17-5 NIST Chemistry WebBook Drug_Central:1076 DrugCentral Drug_Central:1076 DrugCentral Gmelin:787 Gmelin Gmelin:787 Gmelin PMID:11046114 Europe PMC PMID:11046114 Europe PMC PMID:11090978 Europe PMC PMID:11090978 Europe PMC PMID:11198720 Europe PMC PMID:11198720 Europe PMC PMID:11200745 Europe PMC PMID:11200745 Europe PMC PMID:11262320 Europe PMC PMID:11262320 Europe PMC PMID:11303910 Europe PMC PMID:11303910 Europe PMC PMID:11333032 Europe PMC PMID:11333032 Europe PMC PMID:11505026 Europe PMC PMID:11505026 Europe PMC PMID:11590970 Europe PMC PMID:11590970 Europe PMC PMID:11728426 Europe PMC PMID:11728426 Europe PMC PMID:11750186 Europe PMC PMID:11750186 Europe PMC PMID:11754521 Europe PMC PMID:11754521 Europe PMC PMID:11810019 Europe PMC PMID:11810019 Europe PMC PMID:11826039 Europe PMC PMID:11826039 Europe PMC PMID:11981228 Europe PMC PMID:11981228 Europe PMC PMID:12824058 Europe PMC PMID:12824058 Europe PMC PMID:12829422 Europe PMC PMID:12829422 Europe PMC PMID:12888778 Europe PMC PMID:12888778 Europe PMC PMID:12946583 Europe PMC PMID:12946583 Europe PMC PMID:14674846 Europe PMC PMID:14674846 Europe PMC PMID:15019421 Europe PMC PMID:15019421 Europe PMC PMID:15239123 Europe PMC PMID:15239123 Europe PMC PMID:15285839 Europe PMC PMID:15285839 Europe PMC PMID:15464411 Europe PMC PMID:15464411 Europe PMC PMID:15465973 Europe PMC PMID:15465973 Europe PMC PMID:15749123 Europe PMC PMID:15749123 Europe PMC PMID:15900217 Europe PMC PMID:15900217 Europe PMC PMID:15902919 Europe PMC PMID:15902919 Europe PMC PMID:16084479 Europe PMC PMID:16084479 Europe PMC PMID:16133132 Europe PMC PMID:16133132 Europe PMC PMID:16352430 Europe PMC PMID:16352430 Europe PMC PMID:16390872 Europe PMC PMID:16390872 Europe PMC PMID:16737463 Europe PMC PMID:16737463 Europe PMC PMID:16891664 Europe PMC PMID:16891664 Europe PMC PMID:16934862 Europe PMC PMID:16934862 Europe PMC PMID:17043811 Europe PMC PMID:17043811 Europe PMC PMID:17190852 Europe PMC PMID:17190852 Europe PMC PMID:17663926 Europe PMC PMID:17663926 Europe PMC PMID:17687877 Europe PMC PMID:17687877 Europe PMC PMID:18095657 Europe PMC PMID:18095657 Europe PMC PMID:18249266 Europe PMC PMID:18249266 Europe PMC PMID:18320157 Europe PMC PMID:18320157 Europe PMC PMID:18347649 Europe PMC PMID:18347649 Europe PMC PMID:18408978 Europe PMC PMID:18408978 Europe PMC PMID:18411066 Europe PMC PMID:18411066 Europe PMC PMID:18456322 Europe PMC PMID:18456322 Europe PMC PMID:18513832 Europe PMC PMID:18513832 Europe PMC PMID:18922656 Europe PMC PMID:18922656 Europe PMC PMID:18925476 Europe PMC PMID:18925476 Europe PMC PMID:19280886 Europe PMC PMID:19280886 Europe PMC PMID:19359288 Europe PMC PMID:19359288 Europe PMC PMID:19384566 Europe PMC PMID:19384566 Europe PMC PMID:19458312 Europe PMC PMID:19458312 Europe PMC PMID:19851413 Europe PMC PMID:19851413 Europe PMC PMID:19901811 Europe PMC PMID:19901811 Europe PMC PMID:21600756 Europe PMC PMID:21600756 Europe PMC PMID:21762181 Europe PMC PMID:21762181 Europe PMC PMID:21881875 Europe PMC PMID:21881875 Europe PMC PMID:21967628 Europe PMC PMID:21967628 Europe PMC PMID:22019193 Europe PMC PMID:22019193 Europe PMC PMID:22222864 Europe PMC PMID:22222864 Europe PMC PMID:22261437 Europe PMC PMID:22261437 Europe PMC PMID:22286266 Europe PMC PMID:22286266 Europe PMC PMID:22306018 Europe PMC PMID:22306018 Europe PMC PMID:22331491 Europe PMC PMID:22331491 Europe PMC PMID:22336593 Europe PMC PMID:22336593 Europe PMC Reaxys:1718733 Reaxys Reaxys:1718733 Reaxys UM-BBD_compID:c0038 UM-BBD UM-BBD_compID:c0038 UM-BBD ETHANOL PDBeChem Ethanol KEGG_COMPOUND ethanol ChEBI ethanol IUPAC ethanol UniProt 1-hydroxyethane ChemIDplus Aethanol ChemIDplus Aethylalkohol ChemIDplus Alkohol ChemIDplus C2H5OH ChEBI Dehydrated ethanol KEGG_DRUG EtOH ChemIDplus Ethyl alcohol KEGG_COMPOUND Methylcarbinol KEGG_COMPOUND [CH2Me(OH)] MolBase [OEtH] MolBase alcohol NIST_Chemistry_WebBook alcohol etilico ChEBI alcool ethylique ChemIDplus etanol ChEBI hydroxyethane ChemIDplus spiritus vini ChEBI An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. 0 H2O2 InChI=1S/H2O2/c1-2/h1-2H MHAJPDPJQMAIIY-UHFFFAOYSA-N 34.01468 34.00548 [H]OO[H] CHEBI:13354 CHEBI:13355 CHEBI:24637 CHEBI:44812 CHEBI:5586 Beilstein:3587191 CAS:7722-84-1 Drug_Central:3281 Gmelin:509 HMDB:HMDB0003125 KEGG:C00027 KEGG:D00008 MetaCyc:HYDROGEN-PEROXIDE MolBase:932 PDBeChem:PEO PMID:10455187 PMID:10557015 PMID:10849784 PMID:11033421 PMID:11105916 PMID:11318558 PMID:11387393 PMID:11809417 PMID:11864786 PMID:11893576 PMID:12867293 PMID:12934880 PMID:14679422 PMID:15028418 PMID:15133946 PMID:15298493 PMID:16337875 PMID:16463018 PMID:16864869 PMID:17020896 PMID:17179007 PMID:17610934 PMID:17948137 PMID:18179203 PMID:18182702 PMID:18306736 PMID:18443210 PMID:18592736 PMID:19107210 PMID:19229032 PMID:19297450 PMID:19509065 PMID:26352695 PMID:26365231 PMID:7548021 PMID:7581816 PMID:8048546 PMID:8375042 PMID:8451754 PMID:9051670 PMID:9100841 PMID:9168257 PMID:9202721 PMID:9558114 PPDB:387 Reaxys:3587191 Wikipedia:Hydrogen_peroxide HYDROGEN PEROXIDE Hydrogen peroxide bis(hydridooxygen)(O--O) dihydrogen peroxide dihydrogen(peroxide) dioxidane hydrogen peroxide chebi_ontology H2O2 HOOH Oxydol [OH(OH)] dihydrogen dioxide perhydrol CHEBI:16240 hydrogen peroxide Beilstein:3587191 Beilstein CAS:7722-84-1 ChemIDplus CAS:7722-84-1 KEGG COMPOUND CAS:7722-84-1 NIST Chemistry WebBook Drug_Central:3281 DrugCentral Gmelin:509 Gmelin PMID:10455187 Europe PMC PMID:10557015 Europe PMC PMID:10849784 Europe PMC PMID:11033421 Europe PMC PMID:11105916 Europe PMC PMID:11318558 Europe PMC PMID:11387393 Europe PMC PMID:11809417 Europe PMC PMID:11864786 Europe PMC PMID:11893576 Europe PMC PMID:12867293 Europe PMC PMID:12934880 Europe PMC PMID:14679422 Europe PMC PMID:15028418 Europe PMC PMID:15133946 Europe PMC PMID:15298493 Europe PMC PMID:16337875 Europe PMC PMID:16463018 Europe PMC PMID:16864869 Europe PMC PMID:17020896 Europe PMC PMID:17179007 Europe PMC PMID:17610934 Europe PMC PMID:17948137 Europe PMC PMID:18179203 Europe PMC PMID:18182702 Europe PMC PMID:18306736 Europe PMC PMID:18443210 Europe PMC PMID:18592736 Europe PMC PMID:19107210 Europe PMC PMID:19229032 Europe PMC PMID:19297450 Europe PMC PMID:19509065 Europe PMC PMID:26352695 Europe PMC PMID:26365231 Europe PMC PMID:7548021 Europe PMC PMID:7581816 Europe PMC PMID:8048546 Europe PMC PMID:8375042 Europe PMC PMID:8451754 Europe PMC PMID:9051670 Europe PMC PMID:9100841 Europe PMC PMID:9168257 Europe PMC PMID:9202721 Europe PMC PMID:9558114 Europe PMC Reaxys:3587191 Reaxys HYDROGEN PEROXIDE PDBeChem Hydrogen peroxide KEGG_COMPOUND bis(hydridooxygen)(O--O) IUPAC dihydrogen peroxide IUPAC dihydrogen(peroxide) IUPAC dioxidane IUPAC hydrogen peroxide IUPAC H2O2 KEGG_COMPOUND H2O2 UniProt HOOH IUPAC Oxydol KEGG_COMPOUND [OH(OH)] MolBase dihydrogen dioxide IUPAC perhydrol MetaCyc 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. 0 C15H10O7 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 REFJWTPEDVJJIY-UHFFFAOYSA-N 302.238 302.04265 OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 CHEBI:11704 CHEBI:14991 CHEBI:26472 CHEBI:45280 CHEBI:8696 Beilstein:317313 CAS:117-39-5 DrugBank:DB04216 Drug_Central:3514 FooDB:FDB011904 Gmelin:579210 HMDB:HMDB0005794 KEGG:C00389 KNApSAcK:C00004631 LINCS:LSM-4199 LIPID_MAPS_instance:LMPK12110004 MetaCyc:CPD-520 PDBeChem:QUE PMID:16226777 PMID:17015250 PMID:17135030 PMID:17426744 PMID:18096136 PMID:18484521 PMID:18549926 PMID:18564899 PMID:18579649 PMID:18785622 PMID:19043800 PMID:19461927 PMID:22920589 PMID:23342112 PMID:23359794 PMID:27565033 PMID:27589790 PMID:27591927 PMID:27704720 Patent:KR20120121684 Patent:US2013012577 Reaxys:317313 Wikipedia:Quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one Quercetin chebi_ontology 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one 3,3',4',5,7-pentahydroxyflavone 3,5,7,3',4'-PENTAHYDROXYFLAVONE 3,5,7,3',4'-Pentahydroxyflavone sophoretin xanthaurine CHEBI:16243 quercetin quercetin A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides. CHEBI:14816 CHEBI:26063 CHEBI:8150 KEGG:C00865 Phospholipid chebi_ontology a phospholipid derivative phospholipids CHEBI:16247 phospholipid Phospholipid KEGG_COMPOUND a phospholipid derivative UniProt phospholipids ChEBI A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. 0 C6H5NO3 InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H IQUPABOKLQSFBK-UHFFFAOYSA-N 139.10880 139.02694 Oc1ccccc1[N+]([O-])=O CHEBI:11631 CHEBI:1225 CHEBI:19726 Beilstein:775403 CAS:88-75-5 Gmelin:101867 KEGG:C01988 MetaCyc:CPD-258 PMID:23796307 PMID:24347320 Reaxys:775403 2-Nitrophenol 2-nitrophenol chebi_ontology 2-hydroxynitrobenzene o-hydroxynitrobenzene o-nitrophenol CHEBI:16260 2-nitrophenol Beilstein:775403 Beilstein CAS:88-75-5 ChemIDplus CAS:88-75-5 KEGG COMPOUND CAS:88-75-5 NIST Chemistry WebBook Gmelin:101867 Gmelin PMID:23796307 Europe PMC PMID:24347320 Europe PMC Reaxys:775403 Reaxys 2-Nitrophenol KEGG_COMPOUND 2-nitrophenol IUPAC 2-hydroxynitrobenzene NIST_Chemistry_WebBook o-hydroxynitrobenzene NIST_Chemistry_WebBook o-nitrophenol ChemIDplus A nitroalkane that is ethane substituted by a nitro group. 0 C2H5NO2 InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 MCSAJNNLRCFZED-UHFFFAOYSA-N 75.06660 75.06664 75.03203 CC[N+]([O-])=O CHEBI:116697 CHEBI:14659 CHEBI:25554 CHEBI:7589 Beilstein:1209324 CAS:79-24-3 Gmelin:68639 KEGG:C01837 MetaCyc:CPD-12077 PDBeChem:NIE PMID:18491914 PMID:24963606 Reaxys:1209324 Wikipedia:Nitroethane Nitroethane nitroethane chebi_ontology 1-nitroethane Nitroethan CHEBI:16268 nitroethane Beilstein:1209324 Beilstein CAS:79-24-3 ChemIDplus CAS:79-24-3 KEGG COMPOUND CAS:79-24-3 NIST Chemistry WebBook Gmelin:68639 Gmelin PMID:18491914 Europe PMC PMID:24963606 Europe PMC Reaxys:1209324 Reaxys Nitroethane KEGG_COMPOUND nitroethane IUPAC nitroethane UniProt 1-nitroethane NIST_Chemistry_WebBook Nitroethan ChEBI A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. 0 C8H11N InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 JLTDJTHDQAWBAV-UHFFFAOYSA-N 121.17968 121.08915 CN(C)c1ccccc1 CHEBI:12423 CHEBI:21452 CHEBI:7074 CAS:121-69-7 HMDB:HMDB0001020 KEGG:C02846 MetaCyc:NN-DIMETHYLANILINE PMID:24315030 Reaxys:507140 Wikipedia:Dimethylaniline N,N-Dimethylaniline N,N-dimethylaniline chebi_ontology Dimethylaminobenzene Dimethylaniline Dimethylphenylamine N,N-Dimethyl-N-phenylamine N,N-Dimethylbenzenamine N,N-Dimethylbenzeneamine N,N-Dimethylphenylamine CHEBI:16269 N,N-dimethylaniline CAS:121-69-7 ChemIDplus CAS:121-69-7 KEGG COMPOUND CAS:121-69-7 NIST Chemistry WebBook PMID:24315030 Europe PMC Reaxys:507140 Reaxys N,N-Dimethylaniline KEGG_COMPOUND N,N-dimethylaniline UniProt Dimethylaminobenzene KEGG_COMPOUND Dimethylaniline ChemIDplus Dimethylphenylamine ChemIDplus N,N-Dimethyl-N-phenylamine NIST_Chemistry_WebBook N,N-Dimethylbenzenamine KEGG_COMPOUND N,N-Dimethylbenzeneamine NIST_Chemistry_WebBook N,N-Dimethylphenylamine ChemIDplus A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a halogen atom. 0 C2H3O2X 59.044 59.01330 OC(=O)C* CHEBI:14385 CHEBI:24467 CHEBI:5608 KEGG:C01812 chebi_ontology CHEBI:16277 haloacetic acid The nitrogen oxoanion formed by loss of a proton from nitrous acid. -1 NO2 InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 IOVCWXUNBOPUCH-UHFFFAOYSA-M 46.00554 45.99345 [O-]N=O CHEBI:14658 CHEBI:44396 CHEBI:7585 CAS:14797-65-0 Gmelin:977 KEGG:C00088 PDBeChem:NO2 Wikipedia:Nitrite Nitrite dioxidonitrate(1-) dioxonitrate(1-) dioxonitrate(III) nitrite chebi_ontology NITRITE ION NO2 NO2(-) Nitrit [NO2](-) nitrite anion nitrite(1-) nitrous acid, ion(1-) CHEBI:16301 nitrite CAS:14797-65-0 ChemIDplus CAS:14797-65-0 NIST Chemistry WebBook Gmelin:977 Gmelin Nitrite KEGG_COMPOUND dioxidonitrate(1-) IUPAC dioxonitrate(1-) IUPAC dioxonitrate(III) IUPAC nitrite IUPAC nitrite UniProt NITRITE ION PDBeChem NO2 ChEBI NO2(-) IUPAC Nitrit ChEBI [NO2](-) IUPAC nitrite anion ChemIDplus nitrite(1-) ChemIDplus nitrous acid, ion(1-) ChemIDplus The D-enantiomer of proline. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N 115.13050 115.06333 OC(=O)[C@H]1CCCN1 CHEBI:13008 CHEBI:21070 CHEBI:42012 CHEBI:42129 CHEBI:42213 CHEBI:4226 CHEBI:45156 Beilstein:80811 CAS:344-25-2 DrugBank:DB02853 Gmelin:833984 HMDB:HMDB0003411 KEGG:C00763 MetaCyc:D-PROLINE PDBeChem:DPR PMID:19023642 PMID:20023020 PMID:20959625 PMID:21374575 PMID:21563681 PMID:22475019 PMID:22479580 Reaxys:80811 Wikipedia:D-proline D-PROLINE D-Proline D-proline chebi_ontology (2R)-pyrrolidine-2-carboxylic acid (R)-2-Carboxypyrrolidine (R)-pyrrolidine-2-carboxylic acid D-Prolin DPR CHEBI:16313 D-proline Beilstein:80811 Beilstein CAS:344-25-2 ChemIDplus CAS:344-25-2 KEGG COMPOUND Gmelin:833984 Gmelin PMID:19023642 Europe PMC PMID:20023020 Europe PMC PMID:20959625 Europe PMC PMID:21374575 Europe PMC PMID:21563681 Europe PMC PMID:22475019 Europe PMC PMID:22479580 Europe PMC Reaxys:80811 Reaxys D-PROLINE PDBeChem D-Proline KEGG_COMPOUND D-proline IUPAC (2R)-pyrrolidine-2-carboxylic acid IUPAC (R)-2-Carboxypyrrolidine HMDB (R)-pyrrolidine-2-carboxylic acid ChEBI D-Prolin ChEBI DPR PDBeChem A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. 0 C10H13N5O4 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N 267.24152 267.09675 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEBI:13734 CHEBI:22237 CHEBI:2472 CHEBI:40558 CHEBI:40825 CHEBI:40906 Beilstein:93029 CAS:58-61-7 DrugBank:DB00640 Drug_Central:90 ECMDB:ECMDB00050 Gmelin:53385 HMDB:HMDB0000050 KEGG:C00212 KEGG:D00045 KNApSAcK:C00007444 LINCS:LSM-28568 MetaCyc:ADENOSINE PDBeChem:ADN PMID:11213237 PMID:11820865 PMID:11978011 PMID:16183671 PMID:16917093 PMID:17190852 PMID:18000974 PMID:323854 Reaxys:93029 Wikipedia:Adenosine YMDB:YMDB00058 ADENOSINE Adenosine adenosine chebi_ontology (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 6-Amino-9-beta-D-ribofuranosyl-9H-purine 9-beta-D-Ribofuranosidoadenine 9-beta-D-Ribofuranosyl-9H-purin-6-amine 9-beta-D-ribofuranosyl-9H-purin-6-amine Ade-Rib Adenine Deoxyribonucleoside Adenocard Adenocor Adenoscan Adenosin Adenyldeoxyriboside Ado Deoxyadenosine Desoxyadenosine beta-D-Adenosine CHEBI:16335 adenosine Beilstein:93029 Beilstein CAS:58-61-7 ChemIDplus CAS:58-61-7 KEGG COMPOUND CAS:58-61-7 NIST Chemistry WebBook Drug_Central:90 DrugCentral Gmelin:53385 Gmelin PMID:11213237 Europe PMC PMID:11820865 Europe PMC PMID:11978011 Europe PMC PMID:16183671 Europe PMC PMID:16917093 Europe PMC PMID:17190852 Europe PMC PMID:18000974 Europe PMC PMID:323854 Europe PMC Reaxys:93029 Reaxys ADENOSINE PDBeChem Adenosine KEGG_COMPOUND adenosine IUPAC adenosine UniProt (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol DrugBank 6-Amino-9-beta-D-ribofuranosyl-9H-purine ChemIDplus 9-beta-D-Ribofuranosidoadenine ChemIDplus 9-beta-D-Ribofuranosyl-9H-purin-6-amine ChemIDplus 9-beta-D-ribofuranosyl-9H-purin-6-amine ChEBI Ade-Rib CBN Adenine Deoxyribonucleoside DrugBank Adenocard DrugBank Adenocor DrugBank Adenoscan DrugBank Adenosin ChEBI Adenyldeoxyriboside DrugBank Ado CBN Deoxyadenosine DrugBank Desoxyadenosine DrugBank beta-D-Adenosine ChemIDplus A 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. 0 C10H12N5O7P InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N 345.20554 345.04743 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O CHEBI:11675 CHEBI:1327 CHEBI:14377 CHEBI:19829 CHEBI:39915 CHEBI:44955 CHEBI:44957 CAS:7665-99-8 DrugBank:DB02315 HMDB:HMDB0001314 KEGG:C00942 KNApSAcK:C00019673 PDBeChem:35G PDBeChem:PCG PMID:24591051 PMID:24705918 Reaxys:586222 3',5'-Cyclic GMP guanosine 3',5'-(hydrogen phosphate) chebi_ontology Cyclic GMP Guanosine 3',5'-cyclic monophosphate Guanosine 3',5'-cyclic phosphate Guanosine cyclic monophosphate cGMP CHEBI:16356 3',5'-cyclic GMP CAS:7665-99-8 ChemIDplus CAS:7665-99-8 KEGG COMPOUND PMID:24591051 Europe PMC PMID:24705918 Europe PMC Reaxys:586222 Reaxys 3',5'-Cyclic GMP KEGG_COMPOUND guanosine 3',5'-(hydrogen phosphate) IUPAC Cyclic GMP KEGG_COMPOUND Guanosine 3',5'-cyclic monophosphate KEGG_COMPOUND Guanosine 3',5'-cyclic phosphate KEGG_COMPOUND Guanosine cyclic monophosphate ChemIDplus cGMP KEGG_COMPOUND Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. 0 (C5H8)nC11H8O2 CHEBI:14582 CHEBI:25184 CHEBI:6749 CAS:11032-49-8 KEGG:C00828 Wikipedia:Vitamin_K2 Menaquinone chebi_ontology MK-n Menatetrenone a menaquinone menaquinone-n vitamin K2 CHEBI:16374 menaquinone menaquinone An optically active form of cysteine having D-configuration. 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N 121.15922 121.01975 N[C@H](CS)C(O)=O CHEBI:12919 CHEBI:20921 CHEBI:4111 CHEBI:41887 Beilstein:1721407 CAS:921-01-7 DrugBank:DB03201 ECMDB:ECMDB03417 Gmelin:363236 HMDB:HMDB0003417 KEGG:C00793 KNApSAcK:C00007323 PDBeChem:DCY PMID:13761469 PMID:23340406 PMID:24800864 Reaxys:1721407 YMDB:YMDB00913 D-CYSTEINE D-Cysteine D-cysteine chebi_ontology (2S)-2-amino-3-mercaptopropanoic acid (2S)-2-amino-3-sulfanylpropanoic acid (S)-2-amino-3-mercaptopropanoic acid D-Amino-3-mercaptopropionic acid D-Cystein D-Zystein DCY CHEBI:16375 D-cysteine Beilstein:1721407 Beilstein CAS:921-01-7 ChemIDplus CAS:921-01-7 KEGG COMPOUND Gmelin:363236 Gmelin PMID:13761469 Europe PMC PMID:23340406 Europe PMC PMID:24800864 Europe PMC Reaxys:1721407 Reaxys D-CYSTEINE PDBeChem D-Cysteine KEGG_COMPOUND D-cysteine IUPAC (2S)-2-amino-3-mercaptopropanoic acid JCBN (2S)-2-amino-3-sulfanylpropanoic acid IUPAC (S)-2-amino-3-mercaptopropanoic acid ChEBI D-Amino-3-mercaptopropionic acid KEGG_COMPOUND D-Cystein ChEBI D-Zystein ChEBI DCY PDBeChem Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers. 0 SR2 32.066 31.97207 CHEBI:13694 CHEBI:26960 CHEBI:9340 KEGG:C00297 sulfides chebi_ontology RSR Sulfide Thioether organic sulfides thioethers CHEBI:16385 organic sulfide sulfides IUPAC RSR IUPAC Sulfide KEGG_COMPOUND Thioether KEGG_COMPOUND organic sulfides ChEBI thioethers IUPAC Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. ubiquinones The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. 0 CH3NO InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) ZHNUHDYFZUAESO-UHFFFAOYSA-N 45.04066 45.02146 [H]C(N)=O CHEBI:14275 CHEBI:24078 CHEBI:40895 CHEBI:5143 Beilstein:505995 CAS:75-12-7 Gmelin:824 HMDB:HMDB0001536 KEGG:C00488 MetaCyc:FORMAMIDE PDBeChem:ARF PMID:11282235 PMID:11545392 PMID:12115814 PMID:14750843 PMID:15082074 PMID:17184725 PMID:19334838 PMID:21215846 PMID:21229996 PMID:21573300 PMID:21647491 PMID:21647492 PMID:21769603 PMID:21932847 Reaxys:505995 UM-BBD_compID:c0796 Wikipedia:Formamide FORMAMIDE Formamide formamide chebi_ontology Ameisensaeureamid Formamid Methanamid Methanamide carbamaldehyde formimidic acid CHEBI:16397 formamide Beilstein:505995 Beilstein CAS:75-12-7 ChemIDplus CAS:75-12-7 KEGG COMPOUND CAS:75-12-7 NIST Chemistry WebBook Gmelin:824 Gmelin PMID:11282235 Europe PMC PMID:11545392 Europe PMC PMID:12115814 Europe PMC PMID:14750843 Europe PMC PMID:15082074 Europe PMC PMID:17184725 Europe PMC PMID:19334838 Europe PMC PMID:21215846 Europe PMC PMID:21229996 Europe PMC PMID:21573300 Europe PMC PMID:21647491 Europe PMC PMID:21647492 Europe PMC PMID:21769603 Europe PMC PMID:21932847 Europe PMC Reaxys:505995 Reaxys UM-BBD_compID:c0796 UM-BBD FORMAMIDE PDBeChem Formamide KEGG_COMPOUND formamide IUPAC formamide UniProt Ameisensaeureamid ChEBI Formamid ChEBI Methanamid ChEBI Methanamide KEGG_COMPOUND carbamaldehyde NIST_Chemistry_WebBook formimidic acid ChemIDplus Liposaccharide natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria). CHEBI:14520 CHEBI:25062 CHEBI:6494 KEGG:C00338 PMID:15589368 PMID:24186868 PMID:24506665 PMID:24642373 PMID:24659348 Lipopolysaccharide chebi_ontology LPS lipopolysaccharides CHEBI:16412 lipopolysaccharide PMID:15589368 Europe PMC PMID:24186868 Europe PMC PMID:24506665 Europe PMC PMID:24642373 Europe PMC PMID:24659348 Europe PMC Lipopolysaccharide KEGG_COMPOUND LPS KEGG_COMPOUND lipopolysaccharides ChEBI The L-enantiomer of valine. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N 117.14638 117.07898 CC(C)[C@H](N)C(O)=O CHEBI:13186 CHEBI:21417 CHEBI:46282 CHEBI:46376 CHEBI:46418 CHEBI:46484 CHEBI:6321 Beilstein:1721136 CAS:72-18-4 DrugBank:DB00161 Drug_Central:4128 Gmelin:2827 HMDB:HMDB0000883 KEGG:C00183 KEGG:D00039 KNApSAcK:C00001398 MetaCyc:VAL PDBeChem:VAL PMID:14608070 PMID:17670823 PMID:21706252 PMID:22138982 PMID:22287678 PMID:22585822 Reaxys:1721136 Wikipedia:L-valine L-Valine L-valine chebi_ontology (2S)-2-amino-3-methylbutanoic acid (S)-valine 2-Amino-3-methylbutyric acid L-(+)-alpha-Aminoisovaleric acid L-Valin L-alpha-Amino-beta-methylbutyric acid V VALINE Val CHEBI:16414 L-valine Beilstein:1721136 Beilstein CAS:72-18-4 ChemIDplus CAS:72-18-4 KEGG COMPOUND CAS:72-18-4 NIST Chemistry WebBook Drug_Central:4128 DrugCentral Gmelin:2827 Gmelin PMID:14608070 Europe PMC PMID:17670823 Europe PMC PMID:21706252 Europe PMC PMID:22138982 Europe PMC PMID:22287678 Europe PMC PMID:22585822 Europe PMC Reaxys:1721136 Reaxys L-Valine KEGG_COMPOUND L-valine IUPAC (2S)-2-amino-3-methylbutanoic acid IUPAC (S)-valine ChemIDplus 2-Amino-3-methylbutyric acid KEGG_COMPOUND L-(+)-alpha-Aminoisovaleric acid HMDB L-Valin ChEBI L-alpha-Amino-beta-methylbutyric acid HMDB V ChEBI VALINE PDBeChem Val ChEBI An aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. 0 C12H7Cl3O2 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N 289.54200 287.95116 Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl CHEBI:29697 CHEBI:47700 Beilstein:2057142 CAS:3380-34-5 DrugBank:DB08604 Drug_Central:3631 KEGG:C12059 KEGG:D06226 LINCS:LSM-2929 PDBeChem:TCL PMID:11175846 PMID:11418506 PMID:15269185 PMID:17567585 PMID:18837732 PMID:18937596 PMID:19388793 PMID:21094257 PMID:21166831 PMID:21833630 PMID:22105314 PMID:22561896 PMID:22746545 PMID:23146048 PMID:23161706 PMID:23192912 PMID:23282071 PMID:23313217 PMID:23320506 PMID:23368947 PMID:23435526 PMID:23561013 PMID:23592331 PMID:23614034 PMID:23648333 PMID:23791346 PMID:23831729 PMID:23890965 PMID:23927454 PMID:24079913 PMID:25179274 PMID:28236114 PMID:28339349 PMID:28632490 PMID:28741979 PMID:29030459 PMID:29067681 PMID:29100157 PMID:29109308 PMID:29111213 PMID:29111444 PMID:29131715 PMID:29150338 PMID:29154092 PMID:29172042 PMID:29175687 PMID:29197580 PMID:29205483 PMID:29214481 PMID:29232866 PMID:29277667 PMID:29332277 PMID:29340711 PMID:29348637 Patent:NL6401526 Patent:US3506720 Patent:US3629477 Reaxys:2057142 Wikipedia:Triclosan 5-chloro-2-(2,4-dichlorophenoxy)phenol Triclosan chebi_ontology 2,4,4'-Trichloro-2'-hydroxydiphenyl ether 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol triclosan triclosanum CHEBI:164200 triclosan Beilstein:2057142 Beilstein CAS:3380-34-5 ChemIDplus CAS:3380-34-5 KEGG COMPOUND Drug_Central:3631 DrugCentral PMID:11175846 Europe PMC PMID:11418506 Europe PMC PMID:15269185 Europe PMC PMID:17567585 Europe PMC PMID:18837732 Europe PMC PMID:18937596 Europe PMC PMID:19388793 Europe PMC PMID:21094257 Europe PMC PMID:21166831 Europe PMC PMID:21833630 Europe PMC PMID:22105314 Europe PMC PMID:22561896 Europe PMC PMID:22746545 Europe PMC PMID:23146048 Europe PMC PMID:23161706 Europe PMC PMID:23192912 Europe PMC PMID:23282071 Europe PMC PMID:23313217 Europe PMC PMID:23320506 Europe PMC PMID:23368947 Europe PMC PMID:23435526 Europe PMC PMID:23561013 Europe PMC PMID:23592331 Europe PMC PMID:23614034 Europe PMC PMID:23648333 Europe PMC PMID:23791346 Europe PMC PMID:23831729 Europe PMC PMID:23890965 Europe PMC PMID:23927454 Europe PMC PMID:24079913 Europe PMC PMID:25179274 Europe PMC PMID:28236114 Europe PMC PMID:28339349 Europe PMC PMID:28632490 Europe PMC PMID:28741979 Europe PMC PMID:29030459 Europe PMC PMID:29067681 Europe PMC PMID:29100157 Europe PMC PMID:29109308 Europe PMC PMID:29111213 Europe PMC PMID:29111444 Europe PMC PMID:29131715 Europe PMC PMID:29150338 Europe PMC PMID:29154092 Europe PMC PMID:29172042 Europe PMC PMID:29175687 Europe PMC PMID:29197580 Europe PMC PMID:29205483 Europe PMC PMID:29214481 Europe PMC PMID:29232866 Europe PMC PMID:29277667 Europe PMC PMID:29332277 Europe PMC PMID:29340711 Europe PMC PMID:29348637 Europe PMC Reaxys:2057142 Reaxys 5-chloro-2-(2,4-dichlorophenoxy)phenol IUPAC Triclosan KEGG_COMPOUND 2,4,4'-Trichloro-2'-hydroxydiphenyl ether ChemIDplus 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol ChEMBL triclosan ChemIDplus triclosan WHO_MedNet triclosanum ChemIDplus An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N 89.09322 89.04768 CC(N)C(O)=O CHEBI:13748 CHEBI:22277 CHEBI:2539 Beilstein:635807 CAS:302-72-7 Drug_Central:4306 Gmelin:2449 KEGG:C01401 PMID:17439666 PMID:22264337 Reaxys:635807 Wikipedia:Alanine 2-aminopropanoic acid Alanine alanine chebi_ontology 2-Aminopropanoic acid 2-Aminopropionic acid A ALA Alanin alanina CHEBI:16449 alanine Beilstein:635807 Beilstein CAS:302-72-7 ChemIDplus CAS:302-72-7 KEGG COMPOUND CAS:302-72-7 NIST Chemistry WebBook Drug_Central:4306 DrugCentral Gmelin:2449 Gmelin PMID:17439666 Europe PMC PMID:22264337 Europe PMC Reaxys:635807 Reaxys 2-aminopropanoic acid IUPAC Alanine KEGG_COMPOUND alanine IUPAC 2-Aminopropanoic acid KEGG_COMPOUND 2-Aminopropionic acid KEGG_COMPOUND A ChEBI ALA ChEBI Alanin ChEBI alanina ChEBI A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. -1 C9H16NO5 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)/p-1 GHOKWGTUZJEAQD-UHFFFAOYSA-M 218.22700 218.10340 CC(C)(CO)C(O)C(=O)NCCC([O-])=O CHEBI:14739 CHEBI:25846 PMID:21463532 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate pantothenate chebi_ontology N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate CHEBI:16454 pantothenate PMID:21463532 Europe PMC 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate IUPAC pantothenate UniProt N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate ChEBI An L-alpha-amino acid that is the L-isomer of arginine. 0 C6H14N4O2 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)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N 174.20100 174.11168 N[C@@H](CCCNC(N)=N)C(O)=O CHEBI:13077 CHEBI:21235 CHEBI:42927 CHEBI:6185 Beilstein:1725413 CAS:74-79-3 DrugBank:DB00125 Drug_Central:1549 ECMDB:ECMDB00517 Gmelin:83283 HMDB:HMDB0000517 KEGG:C00062 KEGG:D02982 KNApSAcK:C00001340 MetaCyc:ARG PDBeChem:ARG PDBeChem:GND PMID:10848923 PMID:11139824 PMID:11300497 PMID:11898853 PMID:12812828 PMID:15016745 PMID:15465805 PMID:16056256 PMID:16416365 PMID:17168727 PMID:17439666 PMID:19030957 PMID:21600268 PMID:21814794 PMID:22179117 PMID:22243793 PMID:22251130 PMID:22361732 PMID:22425811 PMID:22428068 PMID:22439203 PMID:22553931 PMID:22619480 PMID:22626826 PMID:22652429 PMID:22667467 PMID:22709481 PMID:8070089 Reaxys:1725413 Wikipedia:L-arginine YMDB:YMDB00592 L-Arginine L-arginine chebi_ontology (2S)-2-amino-5-(carbamimidamido)pentanoic acid (2S)-2-amino-5-guanidinopentanoic acid (S)-2-Amino-5-guanidinovaleric acid (S)-2-amino-5-guanidinopentanoic acid Arg L-(+)-arginine L-Arg L-Arginin R arginine CHEBI:16467 L-arginine Beilstein:1725413 ChemIDplus CAS:74-79-3 ChemIDplus CAS:74-79-3 KEGG COMPOUND CAS:74-79-3 NIST Chemistry WebBook Drug_Central:1549 DrugCentral Gmelin:83283 Gmelin PMID:10848923 Europe PMC PMID:11139824 Europe PMC PMID:11300497 Europe PMC PMID:11898853 Europe PMC PMID:12812828 Europe PMC PMID:15016745 Europe PMC PMID:15465805 Europe PMC PMID:16056256 Europe PMC PMID:16416365 Europe PMC PMID:17168727 Europe PMC PMID:17439666 Europe PMC PMID:19030957 Europe PMC PMID:21600268 Europe PMC PMID:21814794 Europe PMC PMID:22179117 Europe PMC PMID:22243793 Europe PMC PMID:22251130 Europe PMC PMID:22361732 Europe PMC PMID:22425811 Europe PMC PMID:22428068 Europe PMC PMID:22439203 Europe PMC PMID:22553931 Europe PMC PMID:22619480 Europe PMC PMID:22626826 Europe PMC PMID:22652429 Europe PMC PMID:22667467 Europe PMC PMID:22709481 Europe PMC PMID:8070089 Europe PMC Reaxys:1725413 Reaxys L-Arginine KEGG_COMPOUND L-arginine IUPAC (2S)-2-amino-5-(carbamimidamido)pentanoic acid IUPAC (2S)-2-amino-5-guanidinopentanoic acid JCBN (S)-2-Amino-5-guanidinovaleric acid KEGG_COMPOUND (S)-2-amino-5-guanidinopentanoic acid ChEBI Arg DrugBank L-(+)-arginine NIST_Chemistry_WebBook L-Arg DrugBank L-Arginin ChEBI R MetaCyc arginine KEGG_DRUG The 17beta-isomer of estradiol. 0 C18H24O2 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 VOXZDWNPVJITMN-ZBRFXRBCSA-N 272.38200 272.17763 [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 CHEBI:14219 CHEBI:23963 CHEBI:42475 CHEBI:4864 Beilstein:1914275 CAS:50-28-2 Chemspider:5554 DrugBank:DB00783 Drug_Central:1057 Gmelin:290805 HMDB:HMDB0000151 KEGG:C00951 KEGG:D00105 LINCS:LSM-2421 LIPID_MAPS_instance:LMST02010001 PDBeChem:EST PMID:10438974 PMID:10585175 PMID:10843196 PMID:11703424 PMID:14681337 PMID:16313478 PMID:17124377 PMID:1777462 PMID:23901460 PMID:24134630 PMID:24449492 PMID:3621671 PMID:8098802 PMID:8567793 Reaxys:1914275 Wikipedia:Estradiol 17beta-estradiol estra-1,3,5(10)-triene-3,17beta-diol chebi_ontology (17beta)-estra-1,3,5(10)-triene-3,17-diol 17beta oestradiol 17beta-estra-1,3,5(10)-triene-3,17-diol 17beta-oestradiol ESTRADIOL Estradiol Estradiol-17beta beta-Estradiol cis-estradiol CHEBI:16469 17beta-estradiol Beilstein:1914275 Beilstein CAS:50-28-2 ChemIDplus CAS:50-28-2 KEGG COMPOUND CAS:50-28-2 NIST Chemistry WebBook Drug_Central:1057 DrugCentral Gmelin:290805 Gmelin LIPID_MAPS_instance:LMST02010001 LIPID MAPS PMID:10438974 Europe PMC PMID:10585175 Europe PMC PMID:10843196 Europe PMC PMID:11703424 Europe PMC PMID:14681337 Europe PMC PMID:16313478 Europe PMC PMID:17124377 Europe PMC PMID:1777462 Europe PMC PMID:23901460 Europe PMC PMID:24134630 Europe PMC PMID:24449492 Europe PMC PMID:3621671 Europe PMC PMID:8098802 Europe PMC PMID:8567793 Europe PMC Reaxys:1914275 Reaxys 17beta-estradiol NIST_Chemistry_WebBook 17beta-estradiol UniProt estra-1,3,5(10)-triene-3,17beta-diol IUPAC (17beta)-estra-1,3,5(10)-triene-3,17-diol ChemIDplus 17beta oestradiol ChEBI 17beta-estra-1,3,5(10)-triene-3,17-diol NIST_Chemistry_WebBook 17beta-oestradiol NIST_Chemistry_WebBook ESTRADIOL PDBeChem Estradiol KEGG_COMPOUND Estradiol-17beta KEGG_COMPOUND beta-Estradiol KEGG_COMPOUND cis-estradiol NIST_Chemistry_WebBook A pentanone carrying an oxo substituent at position 2. 0 C5H10O InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 XNLICIUVMPYHGG-UHFFFAOYSA-N 86.13230 86.07316 CCCC(C)=O CHEBI:14748 CHEBI:25886 CHEBI:7978 AGR:IND500714276 CAS:107-87-9 HMDB:HMDB0034235 KEGG:C01949 LIPID_MAPS_instance:LMFA12000003 MetaCyc:PENTAN-2-ONE PDBeChem:PNH PMID:22364569 Reaxys:506058 Wikipedia:Pentan-2-one Pentan-2-one pentan-2-one chebi_ontology 2-Pentanone 2-pentanone Methyl propyl ketone CHEBI:16472 pentan-2-one AGR:IND500714276 Europe PMC CAS:107-87-9 ChemIDplus CAS:107-87-9 KEGG COMPOUND CAS:107-87-9 NIST Chemistry WebBook LIPID_MAPS_instance:LMFA12000003 LIPID MAPS PMID:22364569 Europe PMC Reaxys:506058 Reaxys Pentan-2-one KEGG_COMPOUND pentan-2-one IUPAC pentan-2-one UniProt 2-Pentanone KEGG_COMPOUND 2-pentanone ChEBI Methyl propyl ketone KEGG_COMPOUND A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. 0 NO InChI=1S/NO/c1-2 MWUXSHHQAYIFBG-UHFFFAOYSA-N 30.00614 29.99799 [N]=O CHEBI:14657 CHEBI:25546 CHEBI:44452 CHEBI:7583 CAS:10102-43-9 DrugBank:DB00435 Gmelin:451 KEGG:C00533 KEGG:D00074 MolBase:943 PDBeChem:NO Reaxys:3587257 Wikipedia:Nitric_oxide Nitric oxide nitric oxide oxidonitrogen(.) oxoazanyl chebi_ontology (.)NO (NO)(.) EDRF NO NO(.) Nitrogen monoxide Stickstoff(II)-oxid Stickstoffmonoxid [NO] endothelium-derived relaxing factor mononitrogen monoxide monoxido de nitrogeno monoxyde d'azote nitrogen monooxide nitrogen monoxide nitrosyl oxido de nitrogeno(II) oxido nitrico oxyde azotique oxyde nitrique CHEBI:16480 nitric oxide CAS:10102-43-9 ChemIDplus CAS:10102-43-9 KEGG COMPOUND CAS:10102-43-9 NIST Chemistry WebBook Gmelin:451 Gmelin Reaxys:3587257 Reaxys Nitric oxide KEGG_COMPOUND nitric oxide UniProt oxidonitrogen(.) IUPAC oxoazanyl IUPAC (.)NO ChEBI (NO)(.) IUPAC EDRF ChEBI NO KEGG_COMPOUND NO(.) IUPAC Nitrogen monoxide KEGG_COMPOUND Stickstoff(II)-oxid ChEBI Stickstoffmonoxid ChEBI [NO] MolBase endothelium-derived relaxing factor ChEBI mononitrogen monoxide ChemIDplus monoxido de nitrogeno ChEBI monoxyde d'azote ChEBI nitrogen monooxide IUPAC nitrogen monoxide IUPAC nitrosyl IUPAC oxido de nitrogeno(II) ChEBI oxido nitrico ChEBI oxyde azotique ChEBI oxyde nitrique ChEBI An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. 0 C10H8 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N 128.17052 128.06260 c1ccc2ccccc2c1 CHEBI:14638 CHEBI:25469 CHEBI:44619 CHEBI:7472 Beilstein:1421310 CAS:91-20-3 Gmelin:3347 HMDB:HMDB0029751 KEGG:C00829 KNApSAcK:C00001259 MetaCyc:NAPHTHALENE PDBeChem:NPY PMID:10814889 PMID:11202734 PMID:16220979 PMID:16699520 PMID:17850896 PMID:26875834 PMID:26895256 PMID:27439360 PPDB:1312 Reaxys:1421310 UM-BBD_compID:c0333 Wikipedia:Naphthalene NAPHTHALENE Naphthalene naphthalene chebi_ontology Naphthalen Naphthalin naftaleno naftalina naphtalene naphtaline CHEBI:16482 naphthalene Beilstein:1421310 Beilstein CAS:91-20-3 ChemIDplus CAS:91-20-3 KEGG COMPOUND CAS:91-20-3 NIST Chemistry WebBook Gmelin:3347 Gmelin PMID:10814889 Europe PMC PMID:11202734 Europe PMC PMID:16220979 Europe PMC PMID:16699520 Europe PMC PMID:17850896 Europe PMC PMID:26875834 Europe PMC PMID:26895256 Europe PMC PMID:27439360 Europe PMC Reaxys:1421310 Reaxys UM-BBD_compID:c0333 UM-BBD NAPHTHALENE PDBeChem Naphthalene KEGG_COMPOUND naphthalene IUPAC naphthalene UniProt Naphthalen ChEBI Naphthalin NIST_Chemistry_WebBook naftaleno ChEBI naftalina ChEBI naphtalene ChEBI naphtaline ChEBI A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. 0 C8H14O2S2 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N 206.32756 206.04352 OC(=O)CCCCC1CCSS1 CHEBI:146958 CHEBI:25058 CHEBI:6492 Beilstein:122410 Beilstein:81853 CAS:62-46-4 DrugBank:DB00166 Drug_Central:4732 ECMDB:ECMDB01451 Gmelin:720915 KEGG:C00725 KEGG:D00086 PMID:15328413 PMID:7519986 PMID:7548757 Reaxys:81853 Wikipedia:Lipoic_acid YMDB:YMDB00334 5-(1,2-dithiolan-3-yl)pentanoic acid Lipoic acid chebi_ontology 1,2-dithiolane-3-pentanoic acid 1,2-dithiolane-3-valeric acid 5-(1,2-dithiolan-3-yl)valeric acid 5-(dithiolan-3-yl)valeric acid 5-[3-(1,2-dithiolanyl)]pentanoic acid 6,8-thioctic acid 6,8-thiotic acid 6-thioctic acid 6-thiotic acid Acetate-replacing factor Biletan Thioctansaeure Thioctic acid Thioctsaeure Thioktsaeure alpha-Lipoic acid alpha-Liponsaeure alpha-lipoic acid liponic acid CHEBI:16494 lipoic acid Beilstein:122410 Beilstein Beilstein:81853 Beilstein CAS:62-46-4 ChemIDplus CAS:62-46-4 KEGG COMPOUND CAS:62-46-4 NIST Chemistry WebBook Drug_Central:4732 DrugCentral Gmelin:720915 Gmelin PMID:15328413 Europe PMC PMID:7519986 Europe PMC PMID:7548757 Europe PMC Reaxys:81853 Reaxys 5-(1,2-dithiolan-3-yl)pentanoic acid IUPAC Lipoic acid KEGG_COMPOUND 1,2-dithiolane-3-pentanoic acid ChEBI 1,2-dithiolane-3-valeric acid ChEBI 5-(1,2-dithiolan-3-yl)valeric acid ChEBI 5-(dithiolan-3-yl)valeric acid ChEBI 5-[3-(1,2-dithiolanyl)]pentanoic acid ChEBI 6,8-thioctic acid ChEBI 6,8-thiotic acid ChEBI 6-thioctic acid ChEBI 6-thiotic acid ChEBI Acetate-replacing factor ChemIDplus Biletan ChemIDplus Thioctansaeure ChEBI Thioctic acid KEGG_COMPOUND Thioctsaeure ChEBI Thioktsaeure ChEBI alpha-Lipoic acid KEGG_COMPOUND alpha-Liponsaeure ChemIDplus alpha-lipoic acid ChEBI alpha-lipoic acid NIST_Chemistry_WebBook liponic acid ChEBI 0 H2Se InChI=1S/H2Se/h1H2 SPVXKVOXSXTJOY-UHFFFAOYSA-N 80.97588 81.93217 [H][Se][H] CHEBI:24638 CHEBI:47675 CHEBI:9089 CAS:7783-07-5 KEGG:C01528 UM-BBD_compID:c0745 dihydridoselenium dihydrogen selenide hydrogen selenide selane chebi_ontology H2Se Hydrogen selenide [SeH2] hydroselenic acid CHEBI:16503 selane CAS:7783-07-5 ChemIDplus CAS:7783-07-5 NIST Chemistry WebBook UM-BBD_compID:c0745 UM-BBD dihydridoselenium IUPAC dihydrogen selenide IUPAC hydrogen selenide IUPAC selane IUPAC H2Se IUPAC Hydrogen selenide KEGG_COMPOUND [SeH2] IUPAC hydroselenic acid UM-BBD A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. -1 C3H5O3 InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 ALRHLSYJTWAHJZ-UHFFFAOYSA-M 89.07000 89.02442 OCCC([O-])=O CHEBI:11836 CHEBI:20079 Beilstein:3903725 Gmelin:324424 KEGG:C01013 Reaxys:3903725 3-Hydroxypropionate 3-hydroxypropanoate chebi_ontology 3-hydroxypropanoate beta-hydroxypropionate CHEBI:16510 3-hydroxypropionate Beilstein:3903725 Beilstein Gmelin:324424 Gmelin Reaxys:3903725 Reaxys 3-Hydroxypropionate KEGG_COMPOUND 3-hydroxypropanoate IUPAC 3-hydroxypropanoate UniProt beta-hydroxypropionate ChEBI A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. carbon dioxide http://langual.org 0 CO2 InChI=1S/CO2/c2-1-3 CURLTUGMZLYLDI-UHFFFAOYSA-N 44.010 43.98983 O=C=O CHEBI:13282 CHEBI:13283 CHEBI:13284 CHEBI:13285 CHEBI:23011 CHEBI:3283 CHEBI:48829 Beilstein:1900390 CAS:124-38-9 Codex::290 Drug_Central:4256 Europe::290 Gmelin:989 HMDB:HMDB0001967 KEGG:C00011 KEGG:D00004 MetaCyc:CARBON-DIOXIDE MolBase:752 PDBeChem:CO2 PMID:10826146 PMID:11094503 PMID:11584085 PMID:11802652 PMID:14639145 PMID:15050588 PMID:16591971 PMID:16656478 PMID:16659660 PMID:17190796 PMID:17448243 PMID:17878298 PMID:17884085 PMID:19043767 PMID:19259576 PMID:19854893 PMID:23384758 PMID:23828359 PMID:24258718 PMID:8482095 PMID:8818713 PMID:8869828 PMID:9611769 PMID:9730350 PPDB:119 Reaxys:1900390 UM-BBD_compID:c0131 Wikipedia:Carbon_dioxide http://www.langual.org/langual_thesaurus.asp?termid=B3059 CARBON DIOXIDE Carbon dioxide carbon dioxide dioxidocarbon methanedione chebi_ontology CO2 E 290 E-290 E290 R-744 [CO2] carbonic anhydride CHEBI:16526 LanguaL term definition: Food additive; technological purpose(s): carbonating agent, packaging gas, preservative, propellant. carbon dioxide Beilstein:1900390 Beilstein CAS:124-38-9 ChemIDplus CAS:124-38-9 KEGG COMPOUND CAS:124-38-9 NIST Chemistry WebBook Drug_Central:4256 DrugCentral Gmelin:989 Gmelin PMID:10826146 Europe PMC PMID:11094503 Europe PMC PMID:11584085 Europe PMC PMID:11802652 Europe PMC PMID:14639145 Europe PMC PMID:15050588 Europe PMC PMID:16591971 Europe PMC PMID:16656478 Europe PMC PMID:16659660 Europe PMC PMID:17190796 Europe PMC PMID:17448243 Europe PMC PMID:17878298 Europe PMC PMID:17884085 Europe PMC PMID:19043767 Europe PMC PMID:19259576 Europe PMC PMID:19854893 Europe PMC PMID:23384758 Europe PMC PMID:23828359 Europe PMC PMID:24258718 Europe PMC PMID:8482095 Europe PMC PMID:8818713 Europe PMC PMID:8869828 Europe PMC PMID:9611769 Europe PMC PMID:9730350 Europe PMC Reaxys:1900390 Reaxys UM-BBD_compID:c0131 UM-BBD CARBON DIOXIDE PDBeChem Carbon dioxide KEGG_COMPOUND carbon dioxide IUPAC dioxidocarbon IUPAC methanedione IUPAC CO2 KEGG_COMPOUND CO2 UniProt E 290 ChEBI E-290 ChEBI E290 ChEBI R-744 ChEBI [CO2] MolBase carbonic anhydride UM-BBD A naturally occurring polypeptide synthesized at the ribosome. CHEBI:8526 KEGG:C00017 chebi_ontology Protein a protein polypeptide chain protein polypeptide chains CHEBI:16541 protein polypeptide chain Protein KEGG_COMPOUND a protein UniProt polypeptide chain ChEBI protein polypeptide chains ChEBI An organochlorine compound with insecticidal activity. 0 C10Cl10O InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 LHHGDZSESBACKH-UHFFFAOYSA-N 490.63340 485.68344 ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl CHEBI:13968 CHEBI:23110 CHEBI:3609 AGR:IND44714295 Beilstein:1894593 CAS:143-50-0 HMDB:HMDB0059603 KEGG:C01792 LINCS:LSM-36918 PMID:19167793 PMID:20566993 PMID:21852857 PMID:22683396 PMID:23706897 PMID:23827360 PMID:24401561 PPDB:1293 Patent:US2616825 Patent:US2616928 Reaxys:1894593 Wikipedia:Kepone 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one Chlordecone chlordecone chebi_ontology 1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one GC 1189 Kepone decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one CHEBI:16548 chlordecone AGR:IND44714295 Europe PMC Beilstein:1894593 Beilstein CAS:143-50-0 ChemIDplus CAS:143-50-0 KEGG COMPOUND CAS:143-50-0 NIST Chemistry WebBook PMID:19167793 Europe PMC PMID:20566993 Europe PMC PMID:21852857 Europe PMC PMID:22683396 Europe PMC PMID:23706897 Europe PMC PMID:23827360 Europe PMC PMID:24401561 Europe PMC Reaxys:1894593 Reaxys 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one IUPAC Chlordecone KEGG_COMPOUND chlordecone UniProt 1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one IUPAC GC 1189 ChemIDplus Kepone KEGG_COMPOUND decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one ChemIDplus perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one ChemIDplus A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. 0 C12H22O11 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 HDTRYLNUVZCQOY-LIZSDCNHSA-N 342.29648 342.11621 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CHEBI:10202 CHEBI:12281 CHEBI:12284 CHEBI:12287 CHEBI:15251 CHEBI:22365 CHEBI:46211 Beilstein:1292766 CAS:99-20-7 Gmelin:2145829 HMDB:HMDB0000975 KEGG:C01083 KEGG:G00293 KNApSAcK:C00001152 LINCS:LSM-37121 MetaCyc:TREHALOSE PDBeChem:TRE PMID:17439666 PMID:20477758 Reaxys:1292766 Wikipedia:Trehalose alpha,alpha-Trehalose alpha,alpha-trehalose alpha-D-glucopyranosyl alpha-D-glucopyranoside chebi_ontology (Glc)2 D-(+)-trehalose TREHALOSE Trehalose alpha,alpha'-Trehalose alpha-D-Glcp-(1<->1)-alpha-D-Glcp alpha-D-Trehalose alpha-D-glucopyranosyl-alpha-D-glucopyranoside alpha-trehalose ergot sugar mycose CHEBI:16551 alpha,alpha-trehalose Beilstein:1292766 Beilstein CAS:99-20-7 ChemIDplus CAS:99-20-7 KEGG COMPOUND CAS:99-20-7 NIST Chemistry WebBook Gmelin:2145829 Gmelin PMID:17439666 Europe PMC PMID:20477758 Europe PMC Reaxys:1292766 Reaxys alpha,alpha-Trehalose KEGG_COMPOUND alpha,alpha-trehalose UniProt alpha-D-glucopyranosyl alpha-D-glucopyranoside IUPAC (Glc)2 KEGG_GLYCAN D-(+)-trehalose NIST_Chemistry_WebBook TREHALOSE PDBeChem Trehalose KEGG_COMPOUND alpha,alpha'-Trehalose KEGG_COMPOUND alpha-D-Glcp-(1<->1)-alpha-D-Glcp JCBN alpha-D-Trehalose NIST_Chemistry_WebBook alpha-D-glucopyranosyl-alpha-D-glucopyranoside NIST_Chemistry_WebBook alpha-trehalose NIST_Chemistry_WebBook ergot sugar NIST_Chemistry_WebBook mycose NIST_Chemistry_WebBook A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. 0 C2H4OS InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) DUYAAUVXQSMXQP-UHFFFAOYSA-N 76.11856 75.99829 CC(S)=O CHEBI:9547 Beilstein:773684 CAS:507-09-5 Gmelin:49262 KEGG:C01857 PMID:23298036 Reaxys:773684 ethanethioic S-acid chebi_ontology CH3COSH Thioacetic acid acetyl mercaptan thioacetic S-acid CHEBI:16555 ethanethioic S-acid Beilstein:773684 Beilstein CAS:507-09-5 ChemIDplus CAS:507-09-5 KEGG COMPOUND CAS:507-09-5 NIST Chemistry WebBook Gmelin:49262 Gmelin PMID:23298036 Europe PMC Reaxys:773684 Reaxys ethanethioic S-acid IUPAC CH3COSH NIST_Chemistry_WebBook Thioacetic acid KEGG_COMPOUND acetyl mercaptan NIST_Chemistry_WebBook thioacetic S-acid NIST_Chemistry_WebBook A one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. 0 COS InChI=1S/COS/c2-1-3 JJWKPURADFRFRB-UHFFFAOYSA-N 60.07610 59.96699 O=C=S CHEBI:13943 CHEBI:23021 CHEBI:3402 CAS:463-58-1 KEGG:C07331 Reaxys:1697284 UM-BBD_compID:c0562 Wikipedia:Carbonyl_sulfide Carbonyl sulfide carbonyl sulfide oxidosulfidocarbon chebi_ontology C(O)S O=C=S carbon oxide sulfide carbonyl sulphide CHEBI:16573 carbonyl sulfide CAS:463-58-1 ChemIDplus CAS:463-58-1 KEGG COMPOUND CAS:463-58-1 NIST Chemistry WebBook Reaxys:1697284 Reaxys UM-BBD_compID:c0562 UM-BBD Carbonyl sulfide KEGG_COMPOUND carbonyl sulfide IUPAC carbonyl sulfide UniProt oxidosulfidocarbon IUPAC C(O)S IUPAC O=C=S ChEBI carbon oxide sulfide ChEBI carbonyl sulphide ChEBI A monomethoxybenzene that is benzene substituted by a methoxy group. 0 C7H8O InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 RDOXTESZEPMUJZ-UHFFFAOYSA-N 108.13782 108.05751 COc1ccccc1 CHEBI:13835 CHEBI:22564 CHEBI:2736 Beilstein:506892 CAS:100-66-3 Gmelin:2964 HMDB:HMDB0033895 KEGG:C01403 MetaCyc:CPD-395 PMID:11944828 PMID:24814399 Reaxys:506892 Wikipedia:Anisole Anisole anisole chebi_ontology Anisol Methoxybenzene Methyl phenyl ether Phenol methyl ether CHEBI:16579 anisole Beilstein:506892 Beilstein CAS:100-66-3 ChemIDplus CAS:100-66-3 KEGG COMPOUND CAS:100-66-3 NIST Chemistry WebBook Gmelin:2964 Gmelin PMID:11944828 Europe PMC PMID:24814399 Europe PMC Reaxys:506892 Reaxys Anisole KEGG_COMPOUND anisole IUPAC anisole UniProt Anisol NIST_Chemistry_WebBook Methoxybenzene KEGG_COMPOUND Methyl phenyl ether KEGG_COMPOUND Phenol methyl ether KEGG_COMPOUND A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. 0 C14H8Cl4 InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H UCNVFOCBFJOQAL-UHFFFAOYSA-N 318.02412 315.93801 Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1 CHEBI:11130 CHEBI:18851 CHEBI:474 CAS:72-55-9 KEGG:C04596 PMID:11513126 PMID:15710169 PMID:24328540 Reaxys:1913355 UM-BBD_compID:c0406 Wikipedia:Dichlorodiphenyldichloroethylene 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene DDE chebi_ontology 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene 1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene 4,4'-DDE p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene p,p'-DDE CHEBI:16598 DDE CAS:72-55-9 ChemIDplus CAS:72-55-9 KEGG COMPOUND PMID:11513126 Europe PMC PMID:15710169 Europe PMC PMID:24328540 Europe PMC Reaxys:1913355 Reaxys UM-BBD_compID:c0406 UM-BBD 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene IUPAC DDE KEGG_COMPOUND 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene KEGG_COMPOUND 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene KEGG_COMPOUND 1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene ChEBI 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene UniProt 4,4'-DDE ChemIDplus p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene ChemIDplus p,p'-DDE ChemIDplus A member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. 0 C2HCl3 InChI=1S/C2HCl3/c3-1-2(4)5/h1H XSTXAVWGXDQKEL-UHFFFAOYSA-N 131.380 129.91438 ClC=C(Cl)Cl CHEBI:15257 CHEBI:27099 CHEBI:9686 Beilstein:1736782 CAS:79-01-6 Drug_Central:3628 Gmelin:184631 HMDB:HMDB0029593 KEGG:C06790 LINCS:LSM-37096 PDBeChem:TCV PMID:10459493 PMID:11280697 PMID:14780843 PMID:15019957 PMID:16641322 PMID:24517489 PMID:25278505 PMID:33930529 PMID:8319644 Reaxys:1736782 UM-BBD_compID:c0009 Wikipedia:Trichloroethylene 1,1,2-trichloroethene Trichloroethene trichloroethene chebi_ontology 1,1-dichloro-2-chloroethylene Narcogen TCE Trichloraethen Trichloraethylen Trichloroethylene acetylene trichloride ethinyl trichloride ethylene trichloride trichlor trichloraethylenum pro narcosi trichlorethylene trichloroethylene trichloroethylenum triciene CHEBI:16602 trichloroethene Beilstein:1736782 ChemIDplus CAS:79-01-6 ChemIDplus CAS:79-01-6 KEGG COMPOUND CAS:79-01-6 NIST Chemistry WebBook Drug_Central:3628 DrugCentral Gmelin:184631 Gmelin PMID:10459493 Europe PMC PMID:11280697 Europe PMC PMID:14780843 Europe PMC PMID:15019957 Europe PMC PMID:16641322 Europe PMC PMID:24517489 Europe PMC PMID:25278505 Europe PMC PMID:33930529 Europe PMC PMID:8319644 Europe PMC Reaxys:1736782 Reaxys UM-BBD_compID:c0009 UM-BBD 1,1,2-trichloroethene IUPAC Trichloroethene KEGG_COMPOUND trichloroethene UniProt 1,1-dichloro-2-chloroethylene ChemIDplus Narcogen NIST_Chemistry_WebBook TCE KEGG_COMPOUND Trichloraethen ChEBI Trichloraethylen ChEBI Trichloroethylene KEGG_COMPOUND acetylene trichloride UM-BBD ethinyl trichloride UM-BBD ethylene trichloride UM-BBD trichlor ChEBI trichloraethylenum pro narcosi ChEBI trichlorethylene ChEBI trichloroethylene ChEBI trichloroethylenum ChemIDplus triciene UM-BBD A propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. 0 C3H6O InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 XXROGKLTLUQVRX-UHFFFAOYSA-N 58.07914 58.04186 OCC=C CHEBI:13763 CHEBI:19765 CHEBI:2604 CAS:107-18-6 HMDB:HMDB0031652 KEGG:C02001 MetaCyc:ALLYL-ALCOHOL PMID:18383315 PMID:24594943 PPDB:2698 Reaxys:605307 Wikipedia:Allyl_alcohol Allyl alcohol allyl alcohol prop-2-en-1-ol chebi_ontology 2-Propen-1-ol 2-Propenol 2-Propenyl alcohol 3-Hydroxypropene Vinyl carbinol Vinylcarbinol CHEBI:16605 allyl alcohol CAS:107-18-6 ChemIDplus CAS:107-18-6 KEGG COMPOUND PMID:18383315 Europe PMC PMID:24594943 Europe PMC Reaxys:605307 Reaxys Allyl alcohol KEGG_COMPOUND allyl alcohol UniProt prop-2-en-1-ol IUPAC 2-Propen-1-ol KEGG_COMPOUND 2-Propenol ChemIDplus 2-Propenyl alcohol ChemIDplus 3-Hydroxypropene ChemIDplus Vinyl carbinol ChemIDplus Vinylcarbinol ChemIDplus A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. 0 C18H32O16 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 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N 504.43710 504.16903 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 CHEBI:15015 CHEBI:26521 CHEBI:49843 CHEBI:8771 CAS:512-69-6 HMDB:HMDB0003213 KEGG:C00492 KEGG:G00249 KNApSAcK:C00001145 MetaCyc:CPD-1099 PDBeChem:RAF PMID:23317449 PMID:23879777 PMID:23882273 PMID:24001862 PMID:24354450 PMID:24360500 Reaxys:99543 Wikipedia:Raffinose Raffinose beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside raffinose chebi_ontology 6G-alpha-D-galactosylsucrose Gossypose Melitose Melitriose alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside rafinose raflinose CHEBI:16634 raffinose raffinose CAS:512-69-6 ChemIDplus CAS:512-69-6 KEGG COMPOUND PMID:23317449 Europe PMC PMID:23879777 Europe PMC PMID:23882273 Europe PMC PMID:24001862 Europe PMC PMID:24354450 Europe PMC PMID:24360500 Europe PMC Reaxys:99543 Reaxys Raffinose KEGG_COMPOUND beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside IUPAC raffinose UniProt 6G-alpha-D-galactosylsucrose KEGG_COMPOUND Gossypose KEGG_COMPOUND Melitose KEGG_COMPOUND Melitriose KEGG_COMPOUND alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf JCBN alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside JCBN rafinose ChEBI raflinose ChEBI 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 Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates. CHEBI:15131 CHEBI:23008 CHEBI:9318 Wikipedia:Carbohydrate carbohydrate carbohydrates chebi_ontology Kohlenhydrat Kohlenhydrate a carbohydrate carbohidrato carbohidratos glucide glucides glucido glucidos hydrates de carbone saccharide saccharides saccharidum CHEBI:16646 carbohydrate carbohydrate carbohydrate IUPAC carbohydrates IUPAC Kohlenhydrat ChEBI Kohlenhydrate ChEBI a carbohydrate UniProt carbohidrato IUPAC carbohidratos IUPAC glucide ChEBI glucides ChEBI glucido ChEBI glucidos ChEBI hydrates de carbone ChEBI saccharide IUPAC saccharides IUPAC saccharidum ChEBI CHEBI:14137 CHEBI:23664 CHEBI:4486 chebi_ontology dialkyl phosphates CHEBI:16648 dialkyl phosphate dialkyl phosphates ChEBI An optically active form of lactate having (S)-configuration. -1 C3H5O3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 JVTAAEKCZFNVCJ-REOHCLBHSA-M 89.07000 89.02442 C[C@H](O)C([O-])=O CHEBI:11065 CHEBI:12411 CHEBI:18783 Beilstein:4655977 Gmelin:324523 KEGG:C00186 MetaCyc:L-LACTATE Reaxys:4655977 UM-BBD_compID:c0152 (2S)-2-hydroxypropanoate (S)-lactate chebi_ontology (+)-lactate L(+)-lactate L-(+)-lactate L-lactate CHEBI:16651 (S)-lactate Beilstein:4655977 Beilstein Gmelin:324523 Gmelin Reaxys:4655977 Reaxys UM-BBD_compID:c0152 UM-BBD (2S)-2-hydroxypropanoate IUPAC (S)-lactate UniProt (+)-lactate ChEBI L(+)-lactate ChEBI L-(+)-lactate ChEBI L-lactate UM-BBD Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc. 0 (C2H2NOR)nC2H3NOR CHEBI:14753 CHEBI:25906 CHEBI:7990 KEGG:C00012 Peptide peptides chebi_ontology Peptid peptido peptidos CHEBI:16670 peptide Peptide KEGG_COMPOUND peptides IUPAC Peptid ChEBI peptido ChEBI peptidos ChEBI A chelator that is any compound containing a ligand (typically organic) which is able to form a bond to a central copper atom at two or more points. PMID:24934357 PMID:29710396 copper chelator chebi_ontology copper chelate copper chelating agent copper chelating agents copper chelators CHEBI:166831 copper chelator PMID:24934357 Europe PMC PMID:29710396 Europe PMC copper chelator ChEBI copper chelate ChEBI copper chelating agent ChEBI copper chelating agents ChEBI copper chelators ChEBI A 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. 0 C27H44O6 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 UPEZCKBFRMILAV-JMZLNJERSA-N 464.63466 464.31379 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O CHEBI:14205 CHEBI:23889 CHEBI:4741 CAS:3604-87-3 KEGG:C00477 KNApSAcK:C00003651 LIPID_MAPS_instance:LMST01010210 PMID:19342482 PMID:22310011 PMID:22828514 PMID:23017214 PMID:23072462 Reaxys:2422986 Wikipedia:Ecdysone (2beta,3beta,5beta,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one Ecdysone ecdysone chebi_ontology (22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one (22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one CHEBI:16688 ecdysone CAS:3604-87-3 KEGG COMPOUND LIPID_MAPS_instance:LMST01010210 LIPID MAPS PMID:19342482 Europe PMC PMID:22310011 Europe PMC PMID:22828514 Europe PMC PMID:23017214 Europe PMC PMID:23072462 Europe PMC Reaxys:2422986 Reaxys (2beta,3beta,5beta,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one IUPAC Ecdysone KEGG_COMPOUND ecdysone UniProt (22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one IUPAC (22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one ChEBI An elastomeric copolymer of ethylene and vinyl acetate used to produce "rubber-like" materials. 0 (C2H4)x.(C4H6O2)y AGR:IND605253205 CAS:24937-78-8 PMID:16053563 PMID:19031647 PMID:25242410 PMID:26635146 PMID:26875544 PMID:28294184 PMID:28789964 PMID:29660460 PMID:30223559 PMID:30440763 PMID:30769043 PMID:31032003 PMID:31974730 PMID:32507163 PMID:32759806 PMID:33092105 PMID:6527279 Wikipedia:Ethylene-vinyl_acetate poly(ethylene-co-vinyl acetate) chebi_ontology Baymod EVA Elvax Levamelt Levapren Nipoflex PEVA ethylene polymer with vinyl acetate ethylene vinyl acetate ethylene vinyl acetate copolymer ethylene-vinyl acetate ethylene-vinyl acetate copolymer ethylene/VA copolymer ethylene/vinyl acetate copolymer ethylenevinylacetate copolymer poly(ethylene-vinyl acetate) vinyl acetate-ethylene copolymer CHEBI:166881 poly(ethylene-co-vinyl acetate) AGR:IND605253205 Europe PMC CAS:24937-78-8 ChemIDplus PMID:16053563 Europe PMC PMID:19031647 Europe PMC PMID:25242410 Europe PMC PMID:26635146 Europe PMC PMID:26875544 Europe PMC PMID:28294184 Europe PMC PMID:28789964 Europe PMC PMID:29660460 Europe PMC PMID:30223559 Europe PMC PMID:30440763 Europe PMC PMID:30769043 Europe PMC PMID:31032003 Europe PMC PMID:31974730 Europe PMC PMID:32507163 Europe PMC PMID:32759806 Europe PMC PMID:33092105 Europe PMC PMID:6527279 Europe PMC poly(ethylene-co-vinyl acetate) ChEBI Baymod ChEBI EVA ChEBI Elvax ChEBI Levamelt ChEBI Levapren ChEBI Nipoflex ChEBI PEVA ChEBI ethylene polymer with vinyl acetate ChemIDplus ethylene vinyl acetate ChEBI ethylene vinyl acetate copolymer ChemIDplus ethylene-vinyl acetate ChEBI ethylene-vinyl acetate copolymer ChemIDplus ethylene/VA copolymer ChemIDplus ethylene/vinyl acetate copolymer ChEBI ethylenevinylacetate copolymer ChemIDplus poly(ethylene-vinyl acetate) ChEBI vinyl acetate-ethylene copolymer ChemIDplus Phenols that include substances containing a phenolic ring and at least one organic carboxylic acid function. CAS:29656-58-4 Wikipedia:https://en.wikipedia.org/wiki/Phenolic_acid chebi_ontology phenolcarboxylic acids CHEBI:166890 phenolic acid phenolic acid +1 C8H12NO3 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1 SFLSHLFXELFNJZ-UHFFFAOYSA-O 170.187 170.08117 C1=CC(=CC(=C1O)O)C(C[NH3+])O chebi_ontology noradrenaline CHEBI:166902 noradrenaline(1+) noradrenaline UniProt soybean oil A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. 0 CH2N2 InChI=1S/CH2N2/c2-1-3/h2H2 XZMCDFZZKTWFGF-UHFFFAOYSA-N 42.04000 42.02180 NC#N CHEBI:14036 CHEBI:23418 CHEBI:3967 CHEBI:41585 CAS:420-04-2 DrugBank:DB02679 Gmelin:784 KEGG:C01566 KEGG:D00123 PDBeChem:CNN PMID:15991038 PMID:17989515 PMID:24429000 PMID:24709147 PPDB:184 Reaxys:1732569 UM-BBD_compID:c0597 Wikipedia:Cyanamide CYANAMIDE Cyanamide cyanamide chebi_ontology Carbodiimide H2N-C#N NH2CN amidocyanogen carbamonitrile cyanoamine CHEBI:16698 cyanamide CAS:420-04-2 ChemIDplus CAS:420-04-2 KEGG COMPOUND Gmelin:784 Gmelin PMID:15991038 Europe PMC PMID:17989515 Europe PMC PMID:24429000 Europe PMC PMID:24709147 Europe PMC Reaxys:1732569 Reaxys UM-BBD_compID:c0597 UM-BBD CYANAMIDE PDBeChem Cyanamide KEGG_COMPOUND cyanamide IUPAC cyanamide UniProt Carbodiimide KEGG_COMPOUND H2N-C#N ChEBI NH2CN ChEBI amidocyanogen ChEBI carbamonitrile ChEBI cyanoamine ChEBI A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated. 0 C5H9O6PR2 196.09510 196.01367 O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O CHEBI:14674 CHEBI:25603 CHEBI:7650 KEGG:C01117 Nucleoside 5'-phosphate chebi_ontology nucleoside 5'-phosphates CHEBI:16701 nucleoside 5'-phosphate Nucleoside 5'-phosphate KEGG_COMPOUND nucleoside 5'-phosphates ChEBI Any octanoid that is derived from jasmonate. chebi_ontology CHEBI:167055 Jasmonate derivatives The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. 0 C5H5N5 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N 135.12690 135.05450 Nc1ncnc2[nH]cnc12 CHEBI:13733 CHEBI:22236 CHEBI:2470 CHEBI:40579 Beilstein:608603 CAS:73-24-5 DrugBank:DB00173 Drug_Central:89 Gmelin:3903 HMDB:HMDB0000034 KEGG:C00147 KEGG:D00034 KNApSAcK:C00001490 MetaCyc:ADENINE PDBeChem:ADE PMID:11985597 PMID:12829005 PMID:12951489 PMID:15063338 PMID:15715490 PMID:17439666 PMID:8070089 Reaxys:608603 Wikipedia:Adenine 9H-purin-6-amine ADENINE Adenine adenine chebi_ontology 6-Aminopurine A Ade Adenin CHEBI:16708 adenine Beilstein:608603 Beilstein CAS:73-24-5 ChemIDplus CAS:73-24-5 KEGG COMPOUND CAS:73-24-5 NIST Chemistry WebBook Drug_Central:89 DrugCentral Gmelin:3903 Gmelin PMID:11985597 Europe PMC PMID:12829005 Europe PMC PMID:12951489 Europe PMC PMID:15063338 Europe PMC PMID:15715490 Europe PMC PMID:17439666 Europe PMC PMID:8070089 Europe PMC Reaxys:608603 Reaxys 9H-purin-6-amine IUPAC ADENINE PDBeChem Adenine KEGG_COMPOUND adenine UniProt 6-Aminopurine KEGG_COMPOUND A ChEBI Ade CBN Adenin NIST_Chemistry_WebBook A fatty alcohol consisting of a chain of 3 to greater than 27 carbon atoms in which a hydroxy group is attached to a saturated carbon atom different from the terminal carbons. Secondary fatty alcohols may be saturated or unsaturated and may be branched or unbranched. 0 CH2OR2 30.026 30.01056 *C(O)* chebi_ontology a secondary fatty alcohol CHEBI:167095 secondary fatty alcohol a secondary fatty alcohol UniProt An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. 0 C7H5NOS InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) DMSMPAJRVJJAGA-UHFFFAOYSA-N 151.18600 151.00918 O=c1[nH]sc2ccccc12 Beilstein:119510 CAS:2634-33-5 HMDB:HMDB0034413 PMID:10201825 PMID:10604041 PMID:17988285 PMID:21903403 PMID:23429043 PMID:6446435 PMID:8833462 PMID:9046655 PMID:9231500 PPDB:1361 Reaxys:119510 Wikipedia:Benzisothiazolinone 1,2-benzisothiazol-3(2H)-one chebi_ontology 1,2-Benzisothiazol-3(2H)-one 1,2-Benzisothiazolin-3-one 1,2-Benzisothiazoline-3-one 2,3-dihydro-3-oxo-1,2-benzisothiazole BIT IPX benzisothiazolone CHEBI:167099 benzo[d]isothiazol-3-one Beilstein:119510 Beilstein CAS:2634-33-5 ChemIDplus PMID:10201825 Europe PMC PMID:10604041 Europe PMC PMID:17988285 Europe PMC PMID:21903403 Europe PMC PMID:23429043 Europe PMC PMID:6446435 Europe PMC PMID:8833462 Europe PMC PMID:9046655 Europe PMC PMID:9231500 Europe PMC Reaxys:119510 Reaxys 1,2-benzisothiazol-3(2H)-one IUPAC 1,2-Benzisothiazol-3(2H)-one ChemIDplus 1,2-Benzisothiazolin-3-one ChEBI 1,2-Benzisothiazoline-3-one ChemIDplus 2,3-dihydro-3-oxo-1,2-benzisothiazole ChEBI BIT ChEBI IPX ChemIDplus benzisothiazolone ChEBI A morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. 0 C18H21NO3 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N 299.36420 299.15214 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45 CHEBI:14006 CHEBI:23348 CHEBI:3803 Beilstein:5303198 Beilstein:5768734 Beilstein:94996 CAS:76-57-3 DrugBank:DB00318 Drug_Central:725 Gmelin:232454 KEGG:C06174 KNApSAcK:C00001837 PMID:2215478 PMID:23507688 PMID:24069665 PMID:24176887 PMID:24324229 PMID:24396053 PMID:24458010 PMID:24491926 PMID:24517264 PMID:9776433 Reaxys:94996 Wikipedia:Codeine 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol Codeine chebi_ontology (-)-Codeine (1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol Codein Codicept Coducept O(3)-methylmorphine codeina codeine codeine anhydrous l-codeine methylmorphine morphine 3-methyl ether morphine monomethyl ether morphine-3-methyl ether CHEBI:16714 codeine Beilstein:5303198 Beilstein Beilstein:5768734 Beilstein Beilstein:94996 Beilstein CAS:76-57-3 ChemIDplus CAS:76-57-3 KEGG COMPOUND CAS:76-57-3 NIST Chemistry WebBook Drug_Central:725 DrugCentral Gmelin:232454 Gmelin PMID:2215478 Europe PMC PMID:23507688 Europe PMC PMID:24069665 Europe PMC PMID:24176887 Europe PMC PMID:24324229 Europe PMC PMID:24396053 Europe PMC PMID:24458010 Europe PMC PMID:24491926 Europe PMC PMID:24517264 Europe PMC PMID:9776433 Europe PMC Reaxys:94996 Reaxys 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol IUPAC Codeine KEGG_COMPOUND (-)-Codeine HMDB (1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol HMDB (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol KEGG_COMPOUND 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol NIST_Chemistry_WebBook Codein ChEBI Codicept DrugBank Coducept DrugBank O(3)-methylmorphine ChemIDplus codeina ChEBI codeine ChEBI codeine anhydrous DrugBank l-codeine ChemIDplus methylmorphine ChemIDplus morphine 3-methyl ether ChemIDplus morphine monomethyl ether ChemIDplus morphine-3-methyl ether ChemIDplus A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. 0 C6H6 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N 78.11184 78.04695 c1ccccc1 CHEBI:13876 CHEBI:22703 CHEBI:3025 CHEBI:41187 Beilstein:969212 CAS:71-43-2 Gmelin:1671 HMDB:HMDB0001505 KEGG:C01407 PDBeChem:BNZ PMID:11684179 PMID:11993966 PMID:12857942 PMID:14677922 PMID:15468289 PMID:15935818 PMID:16161967 PMID:17373369 PMID:18072742 PMID:18407866 PMID:18409691 PMID:18836923 PMID:19228219 PMID:21325737 PMID:23088855 PMID:23222815 PMID:23534829 PMID:6353911 PMID:8124204 Reaxys:969212 UM-BBD_compID:c0142 Wikipedia:Benzene BENZENE Benzene benzene chebi_ontology Benzen Benzine Benzol Bicarburet of hydrogen Coal naphtha Mineral naphtha Phene Pyrobenzol Pyrobenzole [6]annulene benzole cyclohexatriene phenyl hydride CHEBI:16716 benzene Beilstein:969212 Beilstein CAS:71-43-2 ChemIDplus CAS:71-43-2 KEGG COMPOUND CAS:71-43-2 NIST Chemistry WebBook Gmelin:1671 Gmelin PMID:11684179 Europe PMC PMID:11993966 Europe PMC PMID:12857942 Europe PMC PMID:14677922 Europe PMC PMID:15468289 Europe PMC PMID:15935818 Europe PMC PMID:16161967 Europe PMC PMID:17373369 Europe PMC PMID:18072742 Europe PMC PMID:18407866 Europe PMC PMID:18409691 Europe PMC PMID:18836923 Europe PMC PMID:19228219 Europe PMC PMID:21325737 Europe PMC PMID:23088855 Europe PMC PMID:23222815 Europe PMC PMID:23534829 Europe PMC PMID:6353911 Europe PMC PMID:8124204 Europe PMC Reaxys:969212 Reaxys UM-BBD_compID:c0142 UM-BBD BENZENE PDBeChem Benzene KEGG_COMPOUND benzene ChEBI benzene IUPAC benzene UniProt Benzen IUPAC Benzine UM-BBD Benzol ChemIDplus Bicarburet of hydrogen ChemIDplus Coal naphtha ChemIDplus Mineral naphtha ChemIDplus Phene ChemIDplus Pyrobenzol ChemIDplus Pyrobenzole ChemIDplus [6]annulene NIST_Chemistry_WebBook benzole NIST_Chemistry_WebBook cyclohexatriene UM-BBD phenyl hydride UM-BBD 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 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. Wikipedia:Mineral_(nutrient) essential mineral, element mineral nutrient chebi_ontology mineral nutrients nutrient mineral nutrient minerals CHEBI:167164 mineral nutrient mineral nutrient ChEBI mineral nutrients ChEBI nutrient mineral ChEBI nutrient minerals ChEBI A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water. Wikipedia:Piscicide chebi_ontology piscicides CHEBI:167183 piscicide piscicides ChEBI A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (S)-configuration. It is the less active enantiomer of methadone and has very little activity on opioid receptors and mainly responsible for the inhibition of hERG K+ channels and thus for cardiac toxicity. The drug is currently under clinical development for the treatment of major depressive disorder. 0 C21H27NO InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1 USSIQXCVUWKGNF-KRWDZBQOSA-N 309.453 309.20926 CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 CAS:5653-80-5 Chemspider:559067 DrugBank:DB15198 PMID:21175445 PMID:23249875 PMID:23935979 PMID:27055456 PMID:27456067 PMID:27974484 PMID:29458047 PMID:30907440 PMID:31091116 PMID:31368772 PMID:31454827 PMID:32302325 PMID:33345336 Reaxys:3213667 Wikipedia:Dextromethadone (6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one chebi_ontology (+)-(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone (+)-methadone (6S)-methadone (S)-(+)-methadone (S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone (S)-methadone REL-1017 S-(+)-methadone S-methadone d-6-(dimethylamino)-4,4-diphenyl-3-heptanone d-methadone CHEBI:167308 dextromethadone CAS:5653-80-5 ChemIDplus PMID:21175445 Europe PMC PMID:23249875 Europe PMC PMID:23935979 Europe PMC PMID:27055456 Europe PMC PMID:27456067 Europe PMC PMID:27974484 Europe PMC PMID:29458047 Europe PMC PMID:30907440 Europe PMC PMID:31091116 Europe PMC PMID:31368772 Europe PMC PMID:31454827 Europe PMC PMID:32302325 Europe PMC PMID:33345336 Europe PMC Reaxys:3213667 Reaxys (6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one IUPAC (+)-(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChEBI (+)-methadone ChemIDplus (6S)-methadone ChemIDplus (S)-(+)-methadone ChEBI (S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChemIDplus (S)-methadone ChemIDplus REL-1017 ChEBI S-(+)-methadone ChemIDplus S-methadone ChemIDplus d-6-(dimethylamino)-4,4-diphenyl-3-heptanone ChemIDplus d-methadone ChemIDplus A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. 0 C21H27NO InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N 309.453 309.20926 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 6-(dimethylamino)-4,4-diphenylheptan-3-one chebi_ontology 6-(dimethylamino)-4,4-diphenyl-3-heptanone CHEBI:167309 6-(dimethylamino)-4,4-diphenylheptan-3-one 6-(dimethylamino)-4,4-diphenylheptan-3-one IUPAC 6-(dimethylamino)-4,4-diphenyl-3-heptanone ChEBI 0 C2H4NO2R 74.05870 74.02420 N[C@H]([*])C(O)=O CHEBI:12909 CHEBI:13625 CHEBI:20906 CHEBI:4097 KEGG:C00405 D-alpha-amino acid D-alpha-amino acids chebi_ontology D-Amino acid D-alpha-amino acids CHEBI:16733 D-alpha-amino acid D-alpha-amino acid ChEBI D-alpha-amino acids IUPAC D-Amino acid KEGG_COMPOUND D-alpha-amino acids ChEBI A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4. 0 C6H4Cl2O InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H HFZWRUODUSTPEG-UHFFFAOYSA-N 163.00076 161.96392 Oc1ccc(Cl)cc1Cl CHEBI:11440 CHEBI:19350 CHEBI:909 Beilstein:742467 CAS:120-83-2 Gmelin:261170 HMDB:HMDB0004811 KEGG:C02625 MetaCyc:24-DICHLOROPHENOL PMID:10633543 Reaxys:742467 UM-BBD_compID:c0289 Wikipedia:2,4-Dichlorophenol 2,4-Dichlorophenol 2,4-dichlorophenol chebi_ontology CHEBI:16738 2,4-dichlorophenol Beilstein:742467 Beilstein CAS:120-83-2 ChemIDplus CAS:120-83-2 KEGG COMPOUND CAS:120-83-2 NIST Chemistry WebBook Gmelin:261170 Gmelin PMID:10633543 Europe PMC Reaxys:742467 Reaxys UM-BBD_compID:c0289 UM-BBD 2,4-Dichlorophenol KEGG_COMPOUND 2,4-dichlorophenol IUPAC 2,4-dichlorophenol UniProt Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001. chebi_ontology glycans CHEBI:167559 glycan glycans ChEBI An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. 0 C10H12N2 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N 160.21570 160.10005 NCCc1c[nH]c2ccccc12 CHEBI:15274 CHEBI:27161 CHEBI:46157 CHEBI:9767 Beilstein:125513 CAS:61-54-1 DrugBank:DB08653 Gmelin:603448 HMDB:HMDB0000303 KEGG:C00398 KNApSAcK:C00001434 MetaCyc:TRYPTAMINE PDBeChem:TSS PMID:16126914 PMID:22770225 PMID:24345948 PMID:24558969 Reaxys:125513 Wikipedia:Tryptamine 2-(1H-indol-3-yl)ethanamine Tryptamine chebi_ontology 1H-indole-3-ethanamine 2-(1H-INDOL-3-YL)ETHANAMINE 2-(3-indolyl)ethylamine 3-(2-Aminoethyl)indole CHEBI:16765 tryptamine Beilstein:125513 Beilstein CAS:61-54-1 ChemIDplus CAS:61-54-1 KEGG COMPOUND CAS:61-54-1 NIST Chemistry WebBook Gmelin:603448 Gmelin PMID:16126914 Europe PMC PMID:22770225 Europe PMC PMID:24345948 Europe PMC PMID:24558969 Europe PMC Reaxys:125513 Reaxys 2-(1H-indol-3-yl)ethanamine IUPAC Tryptamine KEGG_COMPOUND 1H-indole-3-ethanamine NIST_Chemistry_WebBook 2-(1H-INDOL-3-YL)ETHANAMINE PDBeChem 2-(3-indolyl)ethylamine ChemIDplus 3-(2-Aminoethyl)indole KEGG_COMPOUND A secondary ammonium ion that is the conjugate acid of morpholine resulting from the protonation of the NH group. Major microspecies at pH 7.3. +1 C4H10NO InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1 YNAVUWVOSKDBBP-UHFFFAOYSA-O 88.129 88.07569 C1COCC[NH2+]1 Chemspider:4199185 MetaCyc:MORPHOLINE PMID:19586072 PMID:25681783 PMID:26099357 PMID:26744296 PMID:28407378 PMID:28707619 PMID:32149213 PMID:32272314 morpholin-4-ium chebi_ontology CHEBI:167868 morpholinium PMID:19586072 Europe PMC PMID:25681783 Europe PMC PMID:26099357 Europe PMC PMID:26744296 Europe PMC PMID:28407378 Europe PMC PMID:28707619 Europe PMC PMID:32149213 Europe PMC PMID:32272314 Europe PMC morpholin-4-ium IUPAC A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. melatonin A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N 149.21238 149.05105 CSCCC(N)C(O)=O CHEBI:14590 CHEBI:25229 CHEBI:6829 Beilstein:636185 CAS:59-51-8 Gmelin:3117 KEGG:C01733 KEGG:D04983 PMID:16702333 PMID:22264337 PMID:2543976 Reaxys:636185 UM-BBD_compID:c0094 Wikipedia:Methionine Methionine methionine chebi_ontology 2-Amino-4-(methylthio)butyric acid 2-amino-4-(methylsulfanyl)butanoic acid 2-amino-4-(methylthio)butanoic acid DL-Methionine Hmet M Met Methionin Racemethionine alpha-amino-gamma-methylmercaptobutyric acid metionina CHEBI:16811 methionine methionine Beilstein:636185 Beilstein CAS:59-51-8 ChemIDplus CAS:59-51-8 KEGG COMPOUND CAS:59-51-8 NIST Chemistry WebBook Gmelin:3117 Gmelin PMID:16702333 Europe PMC PMID:22264337 Europe PMC PMID:2543976 Europe PMC Reaxys:636185 Reaxys UM-BBD_compID:c0094 UM-BBD Methionine KEGG_COMPOUND methionine ChEBI methionine IUPAC 2-Amino-4-(methylthio)butyric acid KEGG_COMPOUND 2-amino-4-(methylsulfanyl)butanoic acid IUPAC 2-amino-4-(methylthio)butanoic acid JCBN DL-Methionine KEGG_DRUG Hmet IUPAC M ChEBI Met ChEBI Methionin ChEBI Racemethionine KEGG_DRUG alpha-amino-gamma-methylmercaptobutyric acid NIST_Chemistry_WebBook metionina ChEBI The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. 0 CH5N InChI=1S/CH5N/c1-2/h2H2,1H3 BAVYZALUXZFZLV-UHFFFAOYSA-N 31.05714 31.04220 CN CHEBI:14595 CHEBI:25402 CHEBI:44374 CHEBI:6864 Beilstein:741851 CAS:74-89-5 DrugBank:DB01828 Gmelin:145 HMDB:HMDB0000164 KEGG:C00218 MetaCyc:METHYLAMINE PDBeChem:NME PMID:11580915 PMID:11991665 PMID:18312416 Reaxys:741851 UM-BBD_compID:c0137 Wikipedia:Methylamine METHYLAMINE Methylamine methanamine chebi_ontology CH3-NH2 MMA MeNH2 Methanamine aminomethane monomethylamine CHEBI:16830 methylamine Beilstein:741851 Beilstein CAS:74-89-5 ChemIDplus CAS:74-89-5 KEGG COMPOUND CAS:74-89-5 NIST Chemistry WebBook Gmelin:145 Gmelin PMID:11580915 Europe PMC PMID:11991665 Europe PMC PMID:18312416 Europe PMC Reaxys:741851 Reaxys UM-BBD_compID:c0137 UM-BBD METHYLAMINE PDBeChem Methylamine KEGG_COMPOUND methanamine IUPAC CH3-NH2 IUPAC MMA ChemIDplus MeNH2 ChEBI Methanamine KEGG_COMPOUND aminomethane NIST_Chemistry_WebBook monomethylamine NIST_Chemistry_WebBook A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. 0 C6H5NO3 InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N 139.10880 139.02694 Oc1ccc(cc1)[N+]([O-])=O CHEBI:12034 CHEBI:1913 CHEBI:20457 CHEBI:44390 Beilstein:1281877 CAS:100-02-7 DrugBank:DB04417 Gmelin:3311 HMDB:HMDB0001232 KEGG:C00870 MetaCyc:P-NITROPHENOL PDBeChem:NPO PMID:19365648 Reaxys:1281877 UM-BBD_compID:c0086 Wikipedia:4-Nitrophenol 4-Nitrophenol 4-nitrophenol chebi_ontology 4-Hydroxynitrobenzene Niphen P-NITROPHENOL PNP p-Nitrophenol p-hydroxynitrobenzene paranitrophenol CHEBI:16836 4-nitrophenol Beilstein:1281877 Beilstein CAS:100-02-7 ChemIDplus CAS:100-02-7 KEGG COMPOUND CAS:100-02-7 NIST Chemistry WebBook Gmelin:3311 Gmelin PMID:19365648 Europe PMC Reaxys:1281877 Reaxys UM-BBD_compID:c0086 UM-BBD 4-Nitrophenol KEGG_COMPOUND 4-nitrophenol IUPAC 4-Hydroxynitrobenzene KEGG_COMPOUND Niphen KEGG_COMPOUND P-NITROPHENOL PDBeChem PNP KEGG_COMPOUND p-Nitrophenol KEGG_COMPOUND p-hydroxynitrobenzene ChemIDplus paranitrophenol ChemIDplus A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. 0 C17H20O6 InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-N 320.33710 320.12599 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O CHEBI:43973 Beilstein:318158 CAS:24280-93-1 DrugBank:DB01024 Drug_Central:1860 KEGG:D05096 PDBeChem:MOA PMID:11272311 PMID:15470161 PMID:16629948 PMID:16640327 PMID:17482154 PMID:17498396 PMID:18194117 PMID:18611107 PMID:18996104 PMID:19689217 Patent:US4753935 Reaxys:318158 Wikipedia:Mycophenolic_acid (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid chebi_ontology (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid Micofenolico acido Mycophenolate Mycophenolsaeure acide mycophenolique acido micofenolico acidum mycophenolicum mycophenolic acid CHEBI:168396 mycophenolic acid Beilstein:318158 Beilstein CAS:24280-93-1 ChemIDplus CAS:24280-93-1 DrugBank CAS:24280-93-1 KEGG DRUG Drug_Central:1860 DrugCentral PMID:11272311 Europe PMC PMID:15470161 Europe PMC PMID:16629948 Europe PMC PMID:16640327 Europe PMC PMID:17482154 Europe PMC PMID:17498396 Europe PMC PMID:18194117 Europe PMC PMID:18611107 Europe PMC PMID:18996104 Europe PMC PMID:19689217 Europe PMC Reaxys:318158 Reaxys (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid IUPAC (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid ChemIDplus Micofenolico acido ChemIDplus Mycophenolate ChemIDplus Mycophenolsaeure ChemIDplus acide mycophenolique ChemIDplus acido micofenolico ChemIDplus acidum mycophenolicum ChemIDplus mycophenolic acid KEGG_DRUG An aldehyde resulting from the formal oxidation of methanol. 0 CH2O InChI=1S/CH2O/c1-2/h1H2 WSFSSNUMVMOOMR-UHFFFAOYSA-N 30.02598 30.01056 [H]C([H])=O CHEBI:14274 CHEBI:24077 CHEBI:337763 CHEBI:5142 Beilstein:1209228 CAS:50-00-0 DrugBank:DB03843 Drug_Central:3244 Gmelin:445 HMDB:HMDB0001426 KEGG:C00067 KEGG:D00017 MetaCyc:FORMALDEHYDE PDBeChem:FOR PMID:110589 PMID:12686735 PMID:15091529 PMID:16423181 PMID:17618393 PMID:18837732 PMID:25042713 PMID:7381846 PMID:7548723 PMID:7689168 PMID:7896413 PMID:9686972 PPDB:359 Reaxys:1209228 UM-BBD_compID:c0122 Wikipedia:Formaldehyde FORMALDEHYDE Formaldehyde formaldehyde chebi_ontology FORMALIN Formaldehyd Formalin Methanal Methylene oxide Oxomethane Oxomethylene CHEBI:16842 formaldehyde Beilstein:1209228 Beilstein CAS:50-00-0 ChemIDplus CAS:50-00-0 KEGG COMPOUND CAS:50-00-0 NIST Chemistry WebBook Drug_Central:3244 DrugCentral Gmelin:445 Gmelin PMID:110589 Europe PMC PMID:12686735 Europe PMC PMID:15091529 Europe PMC PMID:16423181 Europe PMC PMID:17618393 Europe PMC PMID:18837732 Europe PMC PMID:25042713 Europe PMC PMID:7381846 ChEMBL PMID:7548723 Europe PMC PMID:7689168 Europe PMC PMID:7896413 Europe PMC PMID:9686972 Europe PMC Reaxys:1209228 Reaxys UM-BBD_compID:c0122 UM-BBD FORMALDEHYDE PDBeChem Formaldehyde KEGG_COMPOUND formaldehyde IUPAC formaldehyde UniProt FORMALIN ChEMBL Formaldehyd NIST_Chemistry_WebBook Formalin KEGG_COMPOUND Methanal KEGG_COMPOUND Methylene oxide KEGG_COMPOUND Oxomethane KEGG_COMPOUND Oxomethylene KEGG_COMPOUND The D-enantiomer of the alpha-amino acid lysine. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 KDXKERNSBIXSRK-RXMQYKEDSA-N 146.18764 146.10553 NCCCC[C@@H](N)C(O)=O CHEBI:12994 CHEBI:21046 CHEBI:4203 CHEBI:42062 Beilstein:1722530 CAS:923-27-3 DrugBank:DB03252 Gmelin:1926332 HMDB:HMDB0003405 KEGG:C00739 MetaCyc:CPD-219 PDBeChem:DLY PMID:10571145 PMID:10930630 PMID:125972 PMID:15561717 PMID:15914930 PMID:16595662 PMID:17259313 PMID:22569959 PMID:23023754 PMID:23090865 PMID:2435906 PMID:2493343 PMID:2503300 PMID:2510957 PMID:4359655 PMID:4391118 PMID:4710063 PMID:5128165 PMID:6448848 PMID:7563967 PMID:77880 PMID:8063049 PMID:8234494 PMID:8405749 PMID:9163947 PMID:9430472 Reaxys:1722530 (2R)-2,6-diaminohexanoic acid D-LYSINE D-Lysine D-lysine chebi_ontology (R)-2,6-diaminohexanoic acid D-2,6-Diaminohexanoic acid D-Lysin DLY CHEBI:16855 D-lysine Beilstein:1722530 Beilstein CAS:923-27-3 ChemIDplus CAS:923-27-3 KEGG COMPOUND Gmelin:1926332 Gmelin PMID:10571145 Europe PMC PMID:10930630 Europe PMC PMID:125972 Europe PMC PMID:15561717 Europe PMC PMID:15914930 Europe PMC PMID:16595662 Europe PMC PMID:17259313 Europe PMC PMID:22569959 Europe PMC PMID:23023754 Europe PMC PMID:23090865 Europe PMC PMID:2435906 Europe PMC PMID:2493343 Europe PMC PMID:2503300 Europe PMC PMID:2510957 Europe PMC PMID:4359655 Europe PMC PMID:4391118 Europe PMC PMID:4710063 Europe PMC PMID:5128165 Europe PMC PMID:6448848 Europe PMC PMID:7563967 Europe PMC PMID:77880 Europe PMC PMID:8063049 Europe PMC PMID:8234494 Europe PMC PMID:8405749 Europe PMC PMID:9163947 Europe PMC PMID:9430472 Europe PMC Reaxys:1722530 Reaxys (2R)-2,6-diaminohexanoic acid IUPAC D-LYSINE PDBeChem D-Lysine KEGG_COMPOUND D-lysine IUPAC (R)-2,6-diaminohexanoic acid ChEBI D-2,6-Diaminohexanoic acid KEGG_COMPOUND D-Lysin ChEBI DLY PDBeChem A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. 0 C10H17N3O6S 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 RWSXRVCMGQZWBV-WDSKDSINSA-N 307.320 307.08381 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O CHEBI:12402 CHEBI:14327 CHEBI:24334 CHEBI:42873 CHEBI:43049 CHEBI:5437 CAS:70-18-8 Chemspider:111188 DrugBank:DB00143 Drug_Central:1312 FooDB:FDB001498 HMDB:HMDB0000125 KEGG:C00051 KEGG:D00014 KNApSAcK:C00001518 MetaCyc:GLUTATHIONE PDBeChem:GSH PMID:10577998 PMID:1362956 PMID:14988435 PMID:16112416 PMID:16316931 PMID:16391576 PMID:16404476 PMID:16621738 PMID:16650398 PMID:16780237 PMID:16877380 PMID:17439666 PMID:19580823 PMID:4200890 PMID:4745654 PMID:8207209 Reaxys:1729812 Wikipedia:Glutathione Glutathione L-gamma-glutamyl-L-cysteinylglycine chebi_ontology 5-L-Glutamyl-L-cysteinylglycine GSH Glutathione-SH N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine Reduced glutathione gamma-L-Glutamyl-L-cysteinyl-glycine CHEBI:16856 glutathione glutathione CAS:70-18-8 ChemIDplus CAS:70-18-8 KEGG COMPOUND Drug_Central:1312 DrugCentral PMID:10577998 Europe PMC PMID:1362956 Europe PMC PMID:14988435 Europe PMC PMID:16112416 Europe PMC PMID:16316931 Europe PMC PMID:16391576 Europe PMC PMID:16404476 Europe PMC PMID:16621738 Europe PMC PMID:16650398 Europe PMC PMID:16780237 Europe PMC PMID:16877380 Europe PMC PMID:17439666 Europe PMC PMID:19580823 Europe PMC PMID:4200890 Europe PMC PMID:4745654 Europe PMC PMID:8207209 Europe PMC Reaxys:1729812 Reaxys Glutathione KEGG_COMPOUND L-gamma-glutamyl-L-cysteinylglycine IUPAC 5-L-Glutamyl-L-cysteinylglycine KEGG_COMPOUND GSH KEGG_COMPOUND Glutathione-SH HMDB N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine KEGG_COMPOUND Reduced glutathione KEGG_COMPOUND gamma-L-Glutamyl-L-cysteinyl-glycine KEGG_COMPOUND A gamma-amino acid that is butanoic acid with the amino substituent located at C-4. 0 C4H9NO2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N 103.11980 103.06333 NCCCC(O)=O CHEBI:1786 CHEBI:193777 CHEBI:20318 CHEBI:40483 BPDB:2298 Beilstein:906818 CAS:56-12-2 DrugBank:DB02530 Drug_Central:1262 Gmelin:49775 HMDB:HMDB0000112 KEGG:C00334 KEGG:D00058 KNApSAcK:C00001337 LIPID_MAPS_instance:LMFA01100039 MetaCyc:4-AMINO-BUTYRATE PDBeChem:ABU PMID:10630630 PMID:10930630 PMID:16276116 PMID:21614609 PMID:22770225 Reaxys:906818 Wikipedia:Gamma-Aminobutyric_acid 4-aminobutanoic acid gamma-Aminobutyric acid gamma-aminobutyric acid chebi_ontology 4-Aminobutanoic acid 4-Aminobutyric acid 4-aminobutanoic acid 4-aminobutyric acid 4Abu GABA GAMMA-AMINO-BUTANOIC ACID gamma-Aminobuttersaeure gamma-amino-n-butyric acid gamma-aminobutanoic acid omega-aminobutyric acid piperidic acid piperidinic acid CHEBI:16865 gamma-aminobutyric acid Beilstein:906818 Beilstein CAS:56-12-2 ChemIDplus CAS:56-12-2 KEGG COMPOUND CAS:56-12-2 NIST Chemistry WebBook Drug_Central:1262 DrugCentral Gmelin:49775 Gmelin LIPID_MAPS_instance:LMFA01100039 LIPID MAPS PMID:10630630 Europe PMC PMID:10930630 Europe PMC PMID:16276116 Europe PMC PMID:21614609 Europe PMC PMID:22770225 Europe PMC Reaxys:906818 Reaxys 4-aminobutanoic acid IUPAC gamma-Aminobutyric acid KEGG_COMPOUND gamma-aminobutyric acid NIST_Chemistry_WebBook 4-Aminobutanoic acid KEGG_COMPOUND 4-Aminobutyric acid KEGG_COMPOUND 4-aminobutanoic acid ChEBI 4-aminobutyric acid ChEBI 4Abu ChEBI GABA IUPHAR GABA KEGG_COMPOUND GAMMA-AMINO-BUTANOIC ACID PDBeChem gamma-Aminobuttersaeure NIST_Chemistry_WebBook gamma-amino-n-butyric acid NIST_Chemistry_WebBook gamma-aminobutanoic acid NIST_Chemistry_WebBook omega-aminobutyric acid NIST_Chemistry_WebBook piperidic acid ChemIDplus piperidinic acid ChemIDplus A quinoline N-oxide carrying a nitro substituent at position 4. 0 C9H6N2O3 InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H YHQDZJICGQWFHK-UHFFFAOYSA-N 190.15550 190.03784 [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 CHEBI:12037 CHEBI:1917 CHEBI:20460 CHEBI:57944 CAS:56-57-5 KEGG:C03474 PMID:16448841 PMID:24105297 Reaxys:165756 Wikipedia:4-Nitroquinoline_1-oxide 4-Nitroquinoline N-oxide 4-nitroquinoline 1-oxide 4-nitroquinoline N-oxide chebi_ontology 4-Nitroquinoline 1-oxide 4-Nitroquinoline-1-oxide 4-Nitroquinoline-N-oxide 4-nitroquinoline 1-oxide Nitrochin CHEBI:16907 4-nitroquinoline N-oxide CAS:56-57-5 KEGG COMPOUND CAS:56-57-5 NIST Chemistry WebBook PMID:16448841 Europe PMC PMID:24105297 Europe PMC Reaxys:165756 Reaxys 4-Nitroquinoline N-oxide KEGG_COMPOUND 4-nitroquinoline 1-oxide IUPAC 4-nitroquinoline N-oxide ChEBI 4-nitroquinoline N-oxide UniProt 4-Nitroquinoline 1-oxide KEGG_COMPOUND 4-Nitroquinoline-1-oxide ChemIDplus 4-Nitroquinoline-N-oxide ChemIDplus 4-nitroquinoline 1-oxide ChEBI Nitrochin NIST_Chemistry_WebBook A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. 0 C7H6O3 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N 138.12070 138.03169 OC(=O)c1ccccc1O CHEBI:26597 CHEBI:45521 CHEBI:9006 Beilstein:774890 CAS:69-72-7 DrugBank:DB00936 Drug_Central:2416 Gmelin:3418 HMDB:HMDB0001895 KEGG:C00805 KEGG:D00097 KNApSAcK:C00000206 LINCS:LSM-4763 MetaCyc:CPD-110 PDBeChem:SAL PMID:11016405 PMID:12865403 PMID:1650428 PMID:19400653 PMID:19816125 PMID:22770225 PMID:29079364 PMID:32807953 PMID:3425858 Reaxys:774890 Wikipedia:Salicylic_Acid 2-hydroxybenzoic acid Salicylic acid chebi_ontology 2-HYDROXYBENZOIC ACID 2-carboxyphenol 2-hydroxybenzoic acid o-Hydroxybenzoic acid o-carboxyphenol o-hydroxybenzoic acid CHEBI:16914 salicylic acid salicylic acid Beilstein:774890 Beilstein CAS:69-72-7 ChemIDplus CAS:69-72-7 KEGG COMPOUND CAS:69-72-7 NIST Chemistry WebBook Drug_Central:2416 DrugCentral Gmelin:3418 Gmelin PMID:11016405 Europe PMC PMID:12865403 Europe PMC PMID:1650428 Europe PMC PMID:19400653 Europe PMC PMID:19816125 Europe PMC PMID:22770225 Europe PMC PMID:29079364 Europe PMC PMID:32807953 Europe PMC PMID:3425858 Europe PMC Reaxys:774890 Reaxys 2-hydroxybenzoic acid IUPAC Salicylic acid KEGG_COMPOUND 2-HYDROXYBENZOIC ACID PDBeChem 2-carboxyphenol NIST_Chemistry_WebBook o-Hydroxybenzoic acid KEGG_COMPOUND o-carboxyphenol NIST_Chemistry_WebBook o-hydroxybenzoic acid NIST_Chemistry_WebBook A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. 0 C3H7NO2 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N 89.09322 89.04768 NCCC(O)=O CHEBI:10343 CHEBI:12389 CHEBI:22821 CHEBI:41050 Beilstein:906793 CAS:107-95-9 DrugBank:DB03107 Gmelin:49614 HMDB:HMDB0000056 KEGG:C00099 KEGG:D07561 KNApSAcK:C00001333 MetaCyc:B-ALANINE PDBeChem:BAL PMID:11139233 PMID:11850512 PMID:12107759 PMID:12887142 PMID:14363188 PMID:16934791 PMID:18528519 PMID:18613640 PMID:19239140 PMID:19955842 PMID:20199122 PMID:20386120 PMID:20479615 PMID:20994958 PMID:22735334 Reaxys:906793 Wikipedia:Beta-Alanine 3-aminopropanoic acid BETA-ALANINE beta-Alanine beta-alanine chebi_ontology 3-Aminopropionic acid 3-aminopropanoic acid H-beta-Ala-OH bAla beta-aminopropionic acid omega-aminopropionic acid CHEBI:16958 beta-alanine Beilstein:906793 Beilstein CAS:107-95-9 ChemIDplus CAS:107-95-9 KEGG COMPOUND CAS:107-95-9 NIST Chemistry WebBook Gmelin:49614 Gmelin PMID:11139233 Europe PMC PMID:11850512 Europe PMC PMID:12107759 Europe PMC PMID:12887142 Europe PMC PMID:14363188 Europe PMC PMID:16934791 Europe PMC PMID:18528519 Europe PMC PMID:18613640 Europe PMC PMID:19239140 Europe PMC PMID:19955842 Europe PMC PMID:20199122 Europe PMC PMID:20386120 Europe PMC PMID:20479615 Europe PMC PMID:20994958 Europe PMC PMID:22735334 Europe PMC Reaxys:906793 Reaxys 3-aminopropanoic acid IUPAC BETA-ALANINE PDBeChem beta-Alanine KEGG_COMPOUND beta-alanine IUPAC 3-Aminopropionic acid KEGG_COMPOUND 3-aminopropanoic acid ChEBI H-beta-Ala-OH ChEBI bAla ChEBI beta-aminopropionic acid NIST_Chemistry_WebBook omega-aminopropionic acid ChEBI Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid. CHEBI:14542 CHEBI:36570 CHEBI:6606 chebi_ontology Lysophospholipid lysophospholipids monoacylglycerol phosphates monoacylglycerophosphate monoacylglycerophosphates CHEBI:16961 monoacylglycerol phosphate Lysophospholipid KEGG_COMPOUND lysophospholipids ChEBI monoacylglycerol phosphates ChEBI monoacylglycerophosphate ChEBI monoacylglycerophosphates ChEBI A C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. 0 C21H28O5 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 360.44402 360.19367 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO CHEBI:14026 CHEBI:23397 CHEBI:3896 Beilstein:1356062 CAS:53-06-5 HMDB:HMDB0002802 KEGG:C00762 KEGG:D07749 LIPID_MAPS_instance:LMST02030090 MetaCyc:CORTISONE PMID:11710540 PMID:14874924 PMID:2268561 PMID:24391193 PMID:8989250 Reaxys:1356062 Wikipedia:Cortisone 17,21-dihydroxypregn-4-ene-3,11,20-trione Cortisone cortisone chebi_ontology 11-dehydro-17-hydroxycorticosterone 17-hydroxy-11-dehydrocorticosterone 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione 17alpha,21-dihydroxy-4-pregnene-3,11,20-trione 4-pregnene-17alpha,21-diol-3,11,20-trione Cortison Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione Kendall's compound E Kortison Reichstein's substance Fa Wintersteiner's compound F pregn-4-en-17alpha,21-diol-3,11,20-trione CHEBI:16962 cortisone Beilstein:1356062 Beilstein CAS:53-06-5 ChemIDplus CAS:53-06-5 KEGG COMPOUND CAS:53-06-5 NIST Chemistry WebBook LIPID_MAPS_instance:LMST02030090 LIPID MAPS PMID:11710540 Europe PMC PMID:14874924 Europe PMC PMID:2268561 Europe PMC PMID:24391193 Europe PMC PMID:8989250 Europe PMC Reaxys:1356062 Reaxys 17,21-dihydroxypregn-4-ene-3,11,20-trione IUPAC Cortisone KEGG_COMPOUND cortisone UniProt 11-dehydro-17-hydroxycorticosterone ChemIDplus 17-hydroxy-11-dehydrocorticosterone ChemIDplus 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione KEGG_COMPOUND 17alpha,21-dihydroxy-4-pregnene-3,11,20-trione NIST_Chemistry_WebBook 4-pregnene-17alpha,21-diol-3,11,20-trione NIST_Chemistry_WebBook Cortison NIST_Chemistry_WebBook Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione ChEBI Kendall's compound E KEGG_COMPOUND Kortison ChEBI Reichstein's substance Fa KEGG_COMPOUND Wintersteiner's compound F ChemIDplus pregn-4-en-17alpha,21-diol-3,11,20-trione NIST_Chemistry_WebBook A mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. 0 C21H30O3 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 ZESRJSPZRDMNHY-YFWFAHHUSA-N 330.46110 330.21949 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO CHEBI:11314 CHEBI:19123 CHEBI:39642 CHEBI:713 CHEBI:86536 Beilstein:2062123 CAS:64-85-7 Drug_Central:820 KEGG:C03205 KEGG:D07792 LIPID_MAPS_instance:LMST02030087 MetaCyc:11-DEOXYCORTICOSTERONE PDBeChem:1CA PMID:22770225 Reaxys:2062123 Wikipedia:Desoxycorticosterone 11-Deoxycorticosterone 21-hydroxypregn-4-ene-3,20-dione chebi_ontology 21-Hydroxy-4-pregnene-3,20-dione 21-hydroxyprogesterone 4-pregnen-21-ol-3,20-dione Cortexone DESOXYCORTICOSTERONE DOC Deoxycorticosterone Desoxycortone Kendall's desoxy compound B Reichstein's substance Q desoxycortone CHEBI:16973 11-deoxycorticosterone Beilstein:2062123 Beilstein CAS:64-85-7 ChemIDplus CAS:64-85-7 KEGG COMPOUND CAS:64-85-7 NIST Chemistry WebBook Drug_Central:820 DrugCentral LIPID_MAPS_instance:LMST02030087 LIPID MAPS PMID:22770225 Europe PMC Reaxys:2062123 Reaxys 11-Deoxycorticosterone KEGG_COMPOUND 21-hydroxypregn-4-ene-3,20-dione IUPAC 21-Hydroxy-4-pregnene-3,20-dione KEGG_COMPOUND 21-hydroxyprogesterone ChemIDplus 21-hydroxyprogesterone UniProt 4-pregnen-21-ol-3,20-dione ChemIDplus Cortexone KEGG_COMPOUND DESOXYCORTICOSTERONE PDBeChem DOC KEGG_COMPOUND Deoxycorticosterone KEGG_COMPOUND Desoxycortone KEGG_COMPOUND Kendall's desoxy compound B ChemIDplus Reichstein's substance Q NIST_Chemistry_WebBook desoxycortone ChemIDplus 0 C4H8O7PR 199.07590 199.00076 O[C@H](COC([*])=O)COP(O)(O)=O CHEBI:11227 CHEBI:18993 CHEBI:590 KEGG:C00681 PMID:21376640 1-Acyl-sn-glycerol 3-phosphate chebi_ontology 1-acyl-sn-glycerol 3-phosphates 2-Lysophosphatidate Lysophosphatidate Lysophosphatidic acid lysophosphatidic acid CHEBI:16975 1-acyl-sn-glycerol 3-phosphate PMID:21376640 Europe PMC 1-Acyl-sn-glycerol 3-phosphate KEGG_COMPOUND 1-acyl-sn-glycerol 3-phosphates ChEBI 2-Lysophosphatidate KEGG_COMPOUND Lysophosphatidate KEGG_COMPOUND Lysophosphatidic acid KEGG_COMPOUND lysophosphatidic acid ChEBI The L-enantiomer of alanine. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N 89.09322 89.04768 C[C@H](N)C(O)=O CHEBI:13069 CHEBI:21216 CHEBI:40734 CHEBI:40735 CHEBI:46308 CHEBI:6171 Beilstein:1720248 CAS:56-41-7 DrugBank:DB00160 Drug_Central:4255 ECMDB:ECMDB00161 Gmelin:49628 HMDB:HMDB0000161 KEGG:C00041 KEGG:D00012 KNApSAcK:C00001332 MetaCyc:ALPHA-ALANINE PDBeChem:ALA_LFOH PMID:18235971 PMID:22735334 PMID:3275662 Reaxys:1720248 Wikipedia:Alanine YMDB:YMDB00154 L-Alanine L-alanine chebi_ontology (2S)-2-aminopropanoic acid (S)-2-aminopropanoic acid (S)-alanine A ALANINE Ala L-2-Aminopropionic acid L-Alanin L-alpha-Alanine L-alpha-alanine CHEBI:16977 L-alanine Beilstein:1720248 Beilstein CAS:56-41-7 ChemIDplus CAS:56-41-7 KEGG COMPOUND CAS:56-41-7 NIST Chemistry WebBook Drug_Central:4255 DrugCentral Gmelin:49628 Gmelin PMID:18235971 Europe PMC PMID:22735334 Europe PMC PMID:3275662 Europe PMC Reaxys:1720248 Reaxys L-Alanine KEGG_COMPOUND L-alanine IUPAC (2S)-2-aminopropanoic acid IUPAC (S)-2-aminopropanoic acid ChEBI (S)-alanine NIST_Chemistry_WebBook A ChEBI ALANINE PDBeChem Ala NIST_Chemistry_WebBook L-2-Aminopropionic acid KEGG_COMPOUND L-Alanin ChEBI L-alpha-Alanine KEGG_COMPOUND L-alpha-alanine NIST_Chemistry_WebBook A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde. 0 C5H10O5 150.12990 150.05282 CHEBI:13011 CHEBI:21078 DrugBank:DB01936 PMID:24404872 PMID:24752650 D-ribo-pentose D-ribose chebi_ontology D-Rib CHEBI:16988 D-ribose PMID:24404872 Europe PMC PMID:24752650 Europe PMC D-ribo-pentose IUPAC D-ribose IUPAC D-Rib JCBN High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms. CHEBI:13302 CHEBI:21123 CHEBI:33698 CHEBI:4291 CAS:9007-49-2 KEGG:C00039 Deoxyribonucleic acid deoxyribonucleic acids chebi_ontology (Deoxyribonucleotide)m (Deoxyribonucleotide)n (Deoxyribonucleotide)n+m DNA DNAn DNAn+1 DNS Desoxyribonukleinsaeure deoxyribonucleic acids desoxyribose nucleic acid thymus nucleic acid CHEBI:16991 deoxyribonucleic acid CAS:9007-49-2 ChemIDplus CAS:9007-49-2 KEGG COMPOUND Deoxyribonucleic acid KEGG_COMPOUND deoxyribonucleic acids IUPAC (Deoxyribonucleotide)m KEGG_COMPOUND (Deoxyribonucleotide)n KEGG_COMPOUND (Deoxyribonucleotide)n+m KEGG_COMPOUND DNA IUPAC DNA KEGG_COMPOUND DNA UniProt DNAn KEGG_COMPOUND DNAn+1 KEGG_COMPOUND DNS ChEBI Desoxyribonukleinsaeure ChEBI deoxyribonucleic acids ChEBI desoxyribose nucleic acid ChemIDplus thymus nucleic acid ChEBI An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. 0 C2H2O4 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) MUBZPKHOEPUJKR-UHFFFAOYSA-N 90.03490 89.99531 OC(=O)C(O)=O CHEBI:25730 CHEBI:44583 CHEBI:7811 Beilstein:385686 CAS:144-62-7 DrugBank:DB03902 Gmelin:2208 HMDB:HMDB0002329 KEGG:C00209 KNApSAcK:C00001198 LIPID_MAPS_instance:LMFA01170031 MetaCyc:OXALATE PDBeChem:OXD PMID:15587083 PMID:22735334 Reaxys:385686 Wikipedia:Oxalic_acid OXALIC ACID Oxalic acid oxalic acid chebi_ontology Ethandisaeure Ethanedioic acid H2ox HOOCCOOH Oxalsaeure ethane-1,2-dioic acid CHEBI:16995 oxalic acid oxalic acid Beilstein:385686 Beilstein CAS:144-62-7 ChemIDplus CAS:144-62-7 KEGG COMPOUND CAS:144-62-7 NIST Chemistry WebBook Gmelin:2208 Gmelin LIPID_MAPS_instance:LMFA01170031 LIPID MAPS PMID:15587083 Europe PMC PMID:22735334 Europe PMC Reaxys:385686 Reaxys OXALIC ACID PDBeChem Oxalic acid KEGG_COMPOUND oxalic acid IUPAC Ethandisaeure ChEBI Ethanedioic acid KEGG_COMPOUND H2ox IUPAC HOOCCOOH NIST_Chemistry_WebBook Oxalsaeure ChEBI ethane-1,2-dioic acid NIST_Chemistry_WebBook -1 C20H27O2 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- SHGAZHPCJJPHSC-XFYACQKRSA-M 299.435 299.20165 C1(C)(C)CCCC(C)=C1/C=C/C(=C/C=C/C(=C\C(=O)[O-])/C)/C PMID:12576512 13-cis-retinoate chebi_ontology (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate CHEBI:169952 13-cis-retinoate PMID:12576512 SUBMITTER 13-cis-retinoate UniProt (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate SUBMITTER propane-1,2-diol The D-enantiomer of phenylalanine. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-N 165.18918 165.07898 N[C@H](Cc1ccccc1)C(O)=O CHEBI:13007 CHEBI:21067 CHEBI:42207 CHEBI:4224 Beilstein:2804068 CAS:673-06-3 DrugBank:DB02556 ECMDB:ECMDB20144 Gmelin:83219 KEGG:C02265 MetaCyc:CPD-216 PDBeChem:DPN PMID:22382026 PMID:22397264 PMID:24464217 PMID:7114516 Reaxys:2804068 YMDB:YMDB00995 (2R)-2-amino-3-phenylpropanoic acid D-PHENYLALANINE D-Phenylalanine D-phenylalanine chebi_ontology D-Phe D-alpha-Amino-beta-phenylpropionic acid DPN phenylalanine D-form CHEBI:16998 D-phenylalanine Beilstein:2804068 Beilstein CAS:673-06-3 ChemIDplus CAS:673-06-3 KEGG COMPOUND Gmelin:83219 Gmelin PMID:22382026 Europe PMC PMID:22397264 Europe PMC PMID:24464217 Europe PMC PMID:7114516 Europe PMC Reaxys:2804068 Reaxys (2R)-2-amino-3-phenylpropanoic acid IUPAC D-PHENYLALANINE PDBeChem D-Phenylalanine KEGG_COMPOUND D-phenylalanine IUPAC D-Phe ChEBI D-alpha-Amino-beta-phenylpropionic acid KEGG_COMPOUND DPN PDBeChem phenylalanine D-form ChemIDplus D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-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. riboflavin vitamin b2 http://langual.org 0 C17H20N4O6 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 AUNGANRZJHBGPY-SCRDCRAPSA-N 376.369 376.13828 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 CHEBI:15044 CHEBI:27299 CHEBI:45214 CHEBI:529204 CHEBI:8843 Beilstein:97831 CAS:83-88-5 Chemspider:431981 Codex::101(i) DrugBank:DB00140 Drug_Central:2834 Europe::101 FooDB:FDB012160 HMDB:HMDB0000244 KEGG:C00255 KEGG:D00050 KNApSAcK:C00001552 LINCS:LSM-4084 MetaCyc:RIBOFLAVIN PDBeChem:RBF PMID:10566553 PMID:11399071 PMID:11606856 PMID:12083520 PMID:12354259 PMID:12927541 PMID:14963913 PMID:16273338 PMID:16460756 PMID:16658098 PMID:182198 PMID:18832377 PMID:19169240 PMID:19212411 PMID:19854891 PMID:22770225 PMID:2369885 PMID:23818044 PMID:24643482 PMID:24816110 PMID:25108762 PMID:25468971 PMID:25887755 PMID:2631092 PMID:29937405 PMID:3142982 PMID:33154451 PMID:33304888 PMID:33886098 PMID:33892358 PMID:34156642 PMID:3592624 PMID:3878498 PMID:4019261 PMID:6475825 PMID:6546833 PMID:6650303 PMID:7101408 PMID:7883462 PMID:8487103 PMID:8604671 PMID:8678471 PMID:8976642 PMID:9184778 PMID:9808225 PMID:9874201 Patent:US2807611 Patent:US2876169 Reaxys:97831 Wikipedia:Riboflavin http://www.langual.org/langual_thesaurus.asp?termid=B3233 http://www.langual.org/langual_thesaurus.asp?termid=B3756 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol chebi_ontology 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol 5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol 6,7-dimethyl-9-D-ribitylisoalloxazine 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione 7,8-dimethyl-10-ribitylisoalloxazine Aqua-Flave Beflavin Beflavine Bisulase Dermadram E101 Fiboflavin Flavaxin Flavin Bb Flaxain Hyflavin Vitamin B2 lactoflavin riboflavin riboflavin (vit B2) riboflavina riboflavine riboflavinum vitamin B2 vitamin G vitasan B2 riboflavin, synthetic CHEBI:17015 LanguaL term definition: Food additive; technological purpose(s): colour. riboflavin riboflavin Beilstein:97831 Beilstein CAS:83-88-5 ChemIDplus CAS:83-88-5 KEGG COMPOUND CAS:83-88-5 NIST Chemistry WebBook Drug_Central:2834 DrugCentral PMID:10566553 Europe PMC PMID:11399071 Europe PMC PMID:11606856 Europe PMC PMID:12083520 Europe PMC PMID:12354259 Europe PMC PMID:12927541 Europe PMC PMID:14963913 Europe PMC PMID:16273338 Europe PMC PMID:16460756 Europe PMC PMID:16658098 Europe PMC PMID:182198 Europe PMC PMID:18832377 Europe PMC PMID:19169240 Europe PMC PMID:19212411 Europe PMC PMID:19854891 Europe PMC PMID:22770225 Europe PMC PMID:2369885 Europe PMC PMID:23818044 Europe PMC PMID:24643482 Europe PMC PMID:24816110 Europe PMC PMID:25108762 Europe PMC PMID:25468971 Europe PMC PMID:25887755 Europe PMC PMID:2631092 Europe PMC PMID:29937405 Europe PMC PMID:3142982 Europe PMC PMID:33154451 Europe PMC PMID:33304888 Europe PMC PMID:33886098 Europe PMC PMID:33892358 Europe PMC PMID:34156642 Europe PMC PMID:3592624 Europe PMC PMID:3878498 Europe PMC PMID:4019261 Europe PMC PMID:6475825 Europe PMC PMID:6546833 Europe PMC PMID:6650303 Europe PMC PMID:7101408 Europe PMC PMID:7883462 Europe PMC PMID:8487103 Europe PMC PMID:8604671 Europe PMC PMID:8678471 Europe PMC PMID:8976642 Europe PMC PMID:9184778 Europe PMC PMID:9808225 Europe PMC PMID:9874201 Europe PMC Reaxys:97831 Reaxys 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol IUPAC 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol NIST_Chemistry_WebBook 5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol ChEBI 6,7-dimethyl-9-D-ribitylisoalloxazine ChemIDplus 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione ChEBI 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine ChemIDplus 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione IUPAC 7,8-dimethyl-10-ribitylisoalloxazine KEGG_COMPOUND Aqua-Flave ChemIDplus Beflavin ChemIDplus Beflavine ChemIDplus Bisulase KEGG_DRUG Dermadram ChemIDplus E101 ChEBI Fiboflavin ChemIDplus Flavaxin ChemIDplus Flavin Bb ChemIDplus Flaxain ChemIDplus Hyflavin ChemIDplus Vitamin B2 KEGG_COMPOUND lactoflavin KEGG_COMPOUND riboflavin WHO_MedNet riboflavin (vit B2) DrugCentral riboflavina WHO_MedNet riboflavine WHO_MedNet riboflavinum WHO_MedNet vitamin B2 ChEBI vitamin G DrugBank vitasan B2 ChemIDplus A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. 0 C21H30O2 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N 314.46170 314.22458 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O CHEBI:14896 CHEBI:18798 CHEBI:26269 CHEBI:439 CHEBI:45786 CHEBI:8453 Beilstein:1915950 CAS:57-83-0 DrugBank:DB00396 Drug_Central:2279 Gmelin:708590 HMDB:HMDB0001830 KEGG:C00410 KEGG:D00066 MetaCyc:PROGESTERONE PDBeChem:STR PMID:10438974 PMID:9506942 Reaxys:1915950 Wikipedia:Progesterone PROGESTERONE Progesterone pregn-4-ene-3,20-dione progesterone chebi_ontology (S)-4-Pregnene-3,20-dione (S)-Pregn-4-en-3,20-dione (S)-Progesterone 17alpha-progesterone 4-Pregnene-3,20-dione Agolutin Akrolutin Crinone Delta(4)-pregnene-3,20-dione Gelbkoerperhormon Progesteron corpus luteum hormone luteohormone CHEBI:17026 progesterone Beilstein:1915950 Beilstein CAS:57-83-0 ChemIDplus CAS:57-83-0 KEGG COMPOUND CAS:57-83-0 NIST Chemistry WebBook Drug_Central:2279 DrugCentral Gmelin:708590 Gmelin PMID:10438974 Europe PMC PMID:9506942 Europe PMC Reaxys:1915950 Reaxys PROGESTERONE PDBeChem Progesterone KEGG_COMPOUND pregn-4-ene-3,20-dione IUPAC progesterone UniProt (S)-4-Pregnene-3,20-dione KEGG_COMPOUND (S)-Pregn-4-en-3,20-dione KEGG_COMPOUND (S)-Progesterone KEGG_COMPOUND 17alpha-progesterone NIST_Chemistry_WebBook 4-Pregnene-3,20-dione KEGG_COMPOUND Agolutin NIST_Chemistry_WebBook Akrolutin ChEBI Crinone ChemIDplus Delta(4)-pregnene-3,20-dione ChEBI Gelbkoerperhormon ChEBI Progesteron ChEBI corpus luteum hormone ChemIDplus luteohormone ChemIDplus An aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. 0 H2O(C8H13NO5)n CHEBI:13962 CHEBI:23099 CHEBI:3596 CAS:1398-61-4 KEGG:C00461 KEGG:G10483 (1->4)-2-acetamido-2-deoxy-beta-D-glucan Chitin chitin chebi_ontology [1,4-(N-Acetyl-beta-D-glucosaminyl)]n [4)-beta-D-GlcpNAc(1->]n beta-1,4-Poly-N-acetyl-D-glucosamine CHEBI:17029 chitin CAS:1398-61-4 KEGG COMPOUND (1->4)-2-acetamido-2-deoxy-beta-D-glucan IUPAC Chitin KEGG_COMPOUND chitin IUPAC chitin UniProt [1,4-(N-Acetyl-beta-D-glucosaminyl)]n KEGG_COMPOUND [4)-beta-D-GlcpNAc(1->]n IUPAC beta-1,4-Poly-N-acetyl-D-glucosamine KEGG_COMPOUND 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. 0 C12H10O InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H LLEMOWNGBBNAJR-UHFFFAOYSA-N 170.20720 170.07316 Oc1ccccc1-c1ccccc1 CHEBI:1146 CHEBI:11591 CHEBI:19629 CAS:90-43-7 Drug_Central:4768 HMDB:HMDB0032582 KEGG:C02499 KEGG:D08367 PMID:14753781 PMID:23156781 PMID:23665931 PMID:24525378 PPDB:1340 Reaxys:606907 UM-BBD_compID:c0269 Wikipedia:Biphenyl-2-ol [1,1'-biphenyl]-2-ol biphenyl-2-ol chebi_ontology 2-Biphenylol 2-Hydroxybiphenyl 2-Phenylphenol Orthophenyl phenol o-diphenylol o-hydroxybiphenyl o-hydroxydiphenyl o-phenylphenol CHEBI:17043 biphenyl-2-ol biphenyl-2-ol A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. nitrous oxide http://langual.org Codex::942 Europe::942 http://www.langual.org/langual_thesaurus.asp?termid=B3174 LanguaL term definition: Food additive; technological purpose(s): antioxidant, foaming agent, packaging gas, propellant. dinitrogen oxide -1 F InChI=1S/FH/h1H/p-1 KRHYYFGTRYWZRS-UHFFFAOYSA-M 18.99840 18.99895 [F-] CHEBI:14271 CHEBI:49593 CHEBI:5113 CAS:16984-48-8 Gmelin:14905 KEGG:C00742 PDBeChem:F Fluoride fluoride fluoride(1-) chebi_ontology F(-) F- FLUORIDE ION Fluoride ion Fluorine anion CHEBI:17051 fluoride fluoride CAS:16984-48-8 ChemIDplus CAS:16984-48-8 NIST Chemistry WebBook Gmelin:14905 Gmelin Fluoride KEGG_COMPOUND fluoride IUPAC fluoride UniProt fluoride(1-) IUPAC F(-) IUPAC F- KEGG_COMPOUND FLUORIDE ION PDBeChem Fluoride ion KEGG_COMPOUND Fluorine anion NIST_Chemistry_WebBook The D-enantiomer of glutamine. 0 C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 ZDXPYRJPNDTMRX-GSVOUGTGSA-N 146.146 146.06914 O=C(O)[C@H](N)CCC(=O)N CHEBI:12980 CHEBI:21024 CHEBI:4184 Beilstein:1723796 CAS:5959-95-5 DrugBank:DB02174 ECMDB:ECMDB03423 Gmelin:1318700 HMDB:HMDB0003423 KEGG:C00819 MetaCyc:GLUTAMIDE PDBeChem:DGN PMID:21048866 PMID:21182880 PMID:22291598 PMID:3697715 PMID:7197365 Patent:WO2011109119 Reaxys:1723796 YMDB:YMDB00990 D-Glutamine D-glutamine chebi_ontology (2R)-2,5-diamino-5-oxopentanoic acid (2R)-2-amino-4-carbamoylbutanoic acid (R)-2,5-diamino-5-oxopentanoic acid D-2-Aminoglutaramic acid D-Glutamin D-Glutaminsaeure-5-amid DGN CHEBI:17061 D-glutamine Beilstein:1723796 Beilstein CAS:5959-95-5 ChemIDplus CAS:5959-95-5 KEGG COMPOUND Gmelin:1318700 Gmelin PMID:21048866 Europe PMC PMID:21182880 Europe PMC PMID:22291598 Europe PMC PMID:3697715 Europe PMC PMID:7197365 Europe PMC Reaxys:1723796 Reaxys D-Glutamine KEGG_COMPOUND D-glutamine IUPAC (2R)-2,5-diamino-5-oxopentanoic acid IUPAC (2R)-2-amino-4-carbamoylbutanoic acid JCBN (R)-2,5-diamino-5-oxopentanoic acid ChEBI D-2-Aminoglutaramic acid KEGG_COMPOUND D-Glutamin ChEBI D-Glutaminsaeure-5-amid ChEBI DGN PDBeChem 0 CH4NR 30.04920 30.03437 NC[*] CHEBI:13431 CHEBI:8749 KEGG:C00375 chebi_ontology RCH2NH2 primary aliphatic amines CHEBI:17062 primary aliphatic amine RCH2NH2 ChEBI RCH2NH2 KEGG_COMPOUND primary aliphatic amines ChEBI A nitroaniline carrying a nitro group at position 4. 0 C6H6N2O2 InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 TYMLOMAKGOJONV-UHFFFAOYSA-N 138.12400 138.04293 Nc1ccc(cc1)[N+]([O-])=O CHEBI:12032 CHEBI:1910 CHEBI:20455 CHEBI:44545 Beilstein:508690 CAS:100-01-6 Gmelin:27331 KEGG:C02126 MetaCyc:4-NITROANILINE PDBeChem:NIT PMID:23090935 PMID:24116023 Reaxys:508690 Wikipedia:4-Nitroaniline 4-NITROANILINE 4-Nitroaniline 4-nitroaniline chebi_ontology 1-amino-4-nitrobenzene 4-Nitrobenzeneamine 4-nitraniline p-Nitroaniline p-aminonitrobenzene p-nitraniline p-nitrophenylamine CHEBI:17064 4-nitroaniline Beilstein:508690 Beilstein CAS:100-01-6 ChemIDplus CAS:100-01-6 KEGG COMPOUND CAS:100-01-6 NIST Chemistry WebBook Gmelin:27331 Gmelin PMID:23090935 Europe PMC PMID:24116023 Europe PMC Reaxys:508690 Reaxys 4-NITROANILINE PDBeChem 4-Nitroaniline KEGG_COMPOUND 4-nitroaniline IUPAC 4-nitroaniline UniProt 1-amino-4-nitrobenzene NIST_Chemistry_WebBook 4-Nitrobenzeneamine KEGG_COMPOUND 4-nitraniline NIST_Chemistry_WebBook p-Nitroaniline KEGG_COMPOUND p-aminonitrobenzene NIST_Chemistry_WebBook p-nitraniline NIST_Chemistry_WebBook p-nitrophenylamine NIST_Chemistry_WebBook A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class 0 C21H39N7O12 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 UCSJYZPVAKXKNQ-HZYVHMACSA-N 581.57434 581.26567 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N CHEBI:15119 CHEBI:26784 CHEBI:45745 CHEBI:9284 Beilstein:74498 CAS:57-92-1 DrugBank:DB01082 Drug_Central:2481 HMDB:HMDB0015214 KEGG:C00413 KEGG:D08531 MetaCyc:STREPTOMYCIN PDBeChem:SRY PMID:11228320 PMID:11905029 PMID:12118520 PMID:13030054 PMID:13116094 PMID:13136149 PMID:13596285 PMID:13691614 PMID:13985260 PMID:13990247 PMID:14623118 PMID:14828344 PMID:14852338 PMID:14939639 PMID:15081082 PMID:15137533 PMID:15207172 PMID:15686853 PMID:15736038 PMID:16904706 PMID:17105735 PMID:17238915 PMID:17429930 PMID:18173084 PMID:18916143 PMID:19052412 PMID:19335957 PMID:21350946 PMID:21362244 PMID:21593257 PMID:21937264 PMID:22101040 Pesticides:streptomycin Reaxys:74498 Wikipedia:Streptomycin N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine STREPTOMYCIN chebi_ontology 2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside Kantrex SM [2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine} streomycin streptomycin CHEBI:17076 streptomycin Beilstein:74498 Beilstein CAS:57-92-1 ChemIDplus CAS:57-92-1 KEGG COMPOUND Drug_Central:2481 DrugCentral PMID:11228320 Europe PMC PMID:11905029 Europe PMC PMID:12118520 Europe PMC PMID:13030054 Europe PMC PMID:13116094 Europe PMC PMID:13136149 Europe PMC PMID:13596285 Europe PMC PMID:13691614 Europe PMC PMID:13985260 Europe PMC PMID:13990247 Europe PMC PMID:14623118 Europe PMC PMID:14828344 Europe PMC PMID:14852338 Europe PMC PMID:14939639 Europe PMC PMID:15081082 Europe PMC PMID:15137533 Europe PMC PMID:15207172 Europe PMC PMID:15686853 Europe PMC PMID:15736038 Europe PMC PMID:16904706 Europe PMC PMID:17105735 Europe PMC PMID:17238915 Europe PMC PMID:17429930 Europe PMC PMID:18173084 Europe PMC PMID:18916143 Europe PMC PMID:19052412 Europe PMC PMID:19335957 Europe PMC PMID:21350946 Europe PMC PMID:21362244 Europe PMC PMID:21593257 Europe PMC PMID:21937264 Europe PMC PMID:22101040 Europe PMC Pesticides:streptomycin Alan Wood's Pesticides Reaxys:74498 Reaxys N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine IUPAC STREPTOMYCIN PDBeChem 2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside ChemIDplus Kantrex DrugBank SM KEGG_DRUG [2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine} IUPAC streomycin ChEBI streptomycin KEGG_DRUG A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H). 0 COR2 28.010 27.99491 [*]C([*])=O CHEBI:13427 CHEBI:13646 CHEBI:24974 CHEBI:6127 CHEBI:8742 KEGG:C01450 Wikipedia:Ketone Ketone ketones chebi_ontology Keton R-CO-R' a ketone cetone ketones CHEBI:17087 ketone Ketone KEGG_COMPOUND ketones IUPAC Keton ChEBI R-CO-R' KEGG_COMPOUND a ketone UniProt cetone ChEBI ketones ChEBI An sn-glycero-3-phosphate compound having a single unspecified acyl group at either position 1 or position 2. CHEBI:13726 CHEBI:22224 CHEBI:2460 KEGG:C03849 chebi_ontology Acyl-sn-glycerol 3-phosphate acyl-sn-glycerol 3-phosphates CHEBI:17088 monoacyl-sn-glycerol 3-phosphate Acyl-sn-glycerol 3-phosphate KEGG_COMPOUND acyl-sn-glycerol 3-phosphates ChEBI A compound in which a carbohydrate component is covalently bound to a protein component. CHEBI:14349 CHEBI:5481 CHEBI:5493 KEGG:C00326 Glycoprotein glycoproteins chebi_ontology Glykoprotein Glykoproteine a glycoprotein glicoproteina glicoproteinas glycoproteine glycoproteines CHEBI:17089 glycoprotein Glycoprotein KEGG_COMPOUND glycoproteins IUPAC Glykoprotein ChEBI Glykoproteine ChEBI a glycoprotein UniProt glicoproteina ChEBI glicoproteinas ChEBI glycoproteine ChEBI glycoproteines ChEBI A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. biphenyl, diphenyl http://langual.org 0 C12H10 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H ZUOUZKKEUPVFJK-UHFFFAOYSA-N 154.20780 154.07825 c1ccc(cc1)-c1ccccc1 CHEBI:13909 CHEBI:22887 CHEBI:3113 CHEBI:41238 Beilstein:1634058 CAS:92-52-4 Codex::230 Europe::230 Gmelin:3808 HMDB:HMDB0034437 KEGG:C06588 MetaCyc:BIPHENYL PDBeChem:BNL PMID:21337247 PMID:21575716 PPDB:82 Pesticides:biphenyl Reaxys:1634058 UM-BBD_compID:c0371 Wikipedia:Biphenyl http://www.langual.org/langual_thesaurus.asp?termid=B3016 1,1'-biphenyl Biphenyl biphenyl chebi_ontology 1,1'-Biphenyl 1,1'-Diphenyl E230 Phenylbenzene diphenyl CHEBI:17097 LanguaL term definition: Food additive; technological purpose(s): preservative. biphenyl Beilstein:1634058 Beilstein CAS:92-52-4 ChemIDplus CAS:92-52-4 KEGG COMPOUND CAS:92-52-4 NIST Chemistry WebBook Gmelin:3808 Gmelin PMID:21337247 Europe PMC PMID:21575716 Europe PMC Pesticides:biphenyl Alan Wood's Pesticides Reaxys:1634058 Reaxys UM-BBD_compID:c0371 UM-BBD 1,1'-biphenyl IUPAC Biphenyl KEGG_COMPOUND biphenyl UniProt 1,1'-Biphenyl KEGG_COMPOUND 1,1'-Diphenyl KEGG_COMPOUND E230 ChEBI Phenylbenzene KEGG_COMPOUND A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2). CHEBI:14827 CHEBI:26076 CHEBI:8162 chebi_ontology phosphamide phosphamides phosphoramides CHEBI:17102 phosphoramide phosphamide ChEBI phosphamides ChEBI phosphoramides ChEBI A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). -1 C6H11O2 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 FUZZWVXGSFPDMH-UHFFFAOYSA-M 115.15034 115.07645 CCCCCC([O-])=O CHEBI:14398 CHEBI:24569 Beilstein:3601453 CAS:151-33-7 ECMDB:ECMDB21229 Gmelin:326340 KEGG:C01585 MetaCyc:HEXANOATE hexanoate chebi_ontology 1-hexanoate 1-pentacarboxylate 1-pentanecarboxylate CH3-[CH2]4-COO(-) butylacetate caproate capronate hexoate hexylate n-caproate n-hexanoate n-hexoate n-hexylate nPnCO2 anion pentanecarboxylate pentylformate CHEBI:17120 hexanoate Beilstein:3601453 Beilstein CAS:151-33-7 Beilstein Gmelin:326340 Gmelin hexanoate IUPAC hexanoate UniProt 1-hexanoate ChEBI 1-pentacarboxylate ChEBI 1-pentanecarboxylate ChEBI CH3-[CH2]4-COO(-) IUPAC butylacetate ChEBI caproate ChEBI capronate ChEBI hexoate ChEBI hexylate ChEBI n-caproate ChEBI n-hexanoate ChEBI n-hexoate ChEBI n-hexylate ChEBI nPnCO2 anion NIST_Chemistry_WebBook pentanecarboxylate ChEBI pentylformate ChEBI -1 HO3S InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 LSNNMFCWUKXFEE-UHFFFAOYSA-M 81.07214 80.96519 OS([O-])=O CHEBI:13367 CHEBI:5598 CAS:15181-46-1 Gmelin:1455 KEGG:C11481 PDBeChem:SO3 hydrogen(trioxidosulfate)(1-) hydrogensulfite(1-) hydrogentrioxosulfate(1-) hydrogentrioxosulfate(IV) hydroxidodioxidosulfate(1-) monohydrogentrioxosulfate chebi_ontology Bisulfite HSO3(-) HSO3- Hydrogen sulfite [SO2(OH)](-) bisulfite bisulphite hydrogen sulfite(1-) hydrosulfite anion CHEBI:17137 hydrogensulfite CAS:15181-46-1 ChemIDplus CAS:15181-46-1 KEGG COMPOUND Gmelin:1455 Gmelin hydrogen(trioxidosulfate)(1-) IUPAC hydrogensulfite(1-) IUPAC hydrogentrioxosulfate(1-) IUPAC hydrogentrioxosulfate(IV) IUPAC hydroxidodioxidosulfate(1-) IUPAC monohydrogentrioxosulfate IUPAC Bisulfite KEGG_COMPOUND HSO3(-) IUPAC HSO3- KEGG_COMPOUND Hydrogen sulfite KEGG_COMPOUND [SO2(OH)](-) IUPAC bisulfite ChemIDplus bisulphite ChemIDplus hydrogen sulfite(1-) ChemIDplus hydrosulfite anion ChemIDplus A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. 0 C4H12N2 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N 88.15150 88.10005 NCCCCN CHEBI:14972 CHEBI:26405 CHEBI:45092 CHEBI:8650 BPDB:1393 Beilstein:605282 CAS:110-60-1 DrugBank:DB01917 ECMDB:ECMDB01414 Gmelin:1715 HMDB:HMDB0001414 KEGG:C00134 KNApSAcK:C00001428 MetaCyc:PUTRESCINE PDBeChem:PUT PMID:12053479 PMID:15453685 PMID:16346523 PMID:18721677 PMID:22735334 PMID:24331418 PMID:24820075 PMID:24864091 Reaxys:605282 Wikipedia:Putrescine YMDB:YMDB00132 Putrescine butane-1,4-diamine chebi_ontology 1,4-Butanediamine 1,4-DIAMINOBUTANE 1,4-butylenediamine 1,4-tetramethylenediamine Butane-1,4-diamine H2N(CH2)4NH2 Putrescin Putreszin Tetramethylendiamin Tetramethylenediamine butylenediamine putrescina CHEBI:17148 putrescine Beilstein:605282 Beilstein CAS:110-60-1 ChemIDplus CAS:110-60-1 KEGG COMPOUND CAS:110-60-1 NIST Chemistry WebBook Gmelin:1715 Gmelin PMID:12053479 Europe PMC PMID:15453685 Europe PMC PMID:16346523 Europe PMC PMID:18721677 Europe PMC PMID:22735334 Europe PMC PMID:24331418 Europe PMC PMID:24820075 Europe PMC PMID:24864091 Europe PMC Reaxys:605282 Reaxys Putrescine KEGG_COMPOUND butane-1,4-diamine IUPAC 1,4-Butanediamine KEGG_COMPOUND 1,4-DIAMINOBUTANE PDBeChem 1,4-butylenediamine ChemIDplus 1,4-tetramethylenediamine NIST_Chemistry_WebBook Butane-1,4-diamine KEGG_COMPOUND H2N(CH2)4NH2 NIST_Chemistry_WebBook Putrescin ChEBI Putreszin ChEBI Tetramethylendiamin ChEBI Tetramethylenediamine KEGG_COMPOUND butylenediamine ChemIDplus putrescina ChEBI An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. 0 C3H6O InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 NBBJYMSMWIIQGU-UHFFFAOYSA-N 58.07910 58.04186 [H]C(=O)CC CHEBI:14898 CHEBI:26281 CHEBI:41359 CHEBI:45052 CHEBI:8468 CAS:123-38-6 HMDB:HMDB0003366 KEGG:C00479 MetaCyc:CPD-665 PDBeChem:CBG PMID:20097366 PMID:21568340 Reaxys:506010 UM-BBD_compID:c0207 Wikipedia:Propanal Propanal propanal propionaldehyde chebi_ontology 1-Propanal Aldehyde propionique C2H5CHO Methylacetaldehyde Propaldehyde Propanaldehyde Propional Propionaldehyde Propionic aldehyde Propyl aldehyde Propylaldehyde Propylic aldehyde n-Propanal n-Propionaldehyde CHEBI:17153 propanal CAS:123-38-6 ChemIDplus CAS:123-38-6 KEGG COMPOUND CAS:123-38-6 NIST Chemistry WebBook PMID:20097366 Europe PMC PMID:21568340 Europe PMC Reaxys:506010 Reaxys UM-BBD_compID:c0207 UM-BBD Propanal KEGG_COMPOUND propanal UniProt propionaldehyde IUPAC 1-Propanal NIST_Chemistry_WebBook Aldehyde propionique ChemIDplus C2H5CHO NIST_Chemistry_WebBook Methylacetaldehyde ChemIDplus Propaldehyde ChemIDplus Propanaldehyde ChemIDplus Propional ChemIDplus Propionaldehyde KEGG_COMPOUND Propionic aldehyde ChemIDplus Propyl aldehyde ChemIDplus Propylaldehyde ChemIDplus Propylic aldehyde ChemIDplus n-Propanal ChemIDplus n-Propionaldehyde NIST_Chemistry_WebBook A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. 0 C6H6N2O InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N 122.12472 122.04801 NC(=O)c1cccnc1 CHEBI:14645 CHEBI:25521 CHEBI:44258 CHEBI:7556 Beilstein:383619 CAS:98-92-0 DrugBank:DB02701 Drug_Central:1906 FooDB:FDB012485 Gmelin:3336 HMDB:HMDB0001406 KEGG:C00153 KEGG:D00036 KNApSAcK:C00000209 LINCS:LSM-5428 MetaCyc:NIACINAMIDE PDBeChem:NCA PMID:10884473 PMID:11355130 PMID:11814060 PMID:12014919 PMID:12487919 PMID:12519385 PMID:12709297 PMID:12782109 PMID:12890690 PMID:14729974 PMID:14757966 PMID:14871431 PMID:15497767 PMID:15563975 PMID:15780941 PMID:15807725 PMID:15834926 PMID:15995937 PMID:16029679 PMID:16209160 PMID:16596767 PMID:16766489 PMID:16871361 PMID:17021258 PMID:17129213 PMID:18234191 PMID:18316796 PMID:18368629 PMID:18373238 PMID:18389009 PMID:18514428 PMID:18930755 PMID:18987186 PMID:19212411 PMID:19539713 PMID:19544437 PMID:2026685 PMID:21503886 PMID:21891976 PMID:21918528 PMID:21926578 PMID:22067079 PMID:22160932 PMID:22207684 PMID:22232263 PMID:22281243 PMID:22359146 PMID:22361740 PMID:22407380 PMID:22456321 PMID:22536229 PMID:22543086 PMID:22626821 PMID:22699421 PMID:22709272 PMID:22763693 PMID:22770225 PMID:23016598 PMID:23028781 PMID:23043891 PMID:23047329 PMID:24027187 PMID:24077178 PMID:24559077 PMID:24635573 PMID:25504347 PMID:25561219 PMID:31710686 PMID:32249824 PMID:33196157 PMID:33471934 PMID:8620561 PMID:8767167 PMID:9518388 Patent:US2904552 Patent:US2993051 Reaxys:383619 Wikipedia:Nicotinamide nicotinamide pyridine-3-carboxamide chebi_ontology 3-carbamoylpyridine 3-pyridinecarboxamide Niacinamide Nicotinamid Nicotinsaeureamid Nikotinamid Nikotinsaeureamid Vitamin PP beta-pyridinecarboxamide m-(aminocarbonyl)pyridine niacin niamide nicotinamida nicotinamide nicotinamidum nicotine acid amide nicotine amide nicotinic acid amide nicotinic amide nicotylamide pyridine-3-carboxylic acid amide vitamin B3 CHEBI:17154 nicotinamide Beilstein:383619 Beilstein CAS:98-92-0 ChemIDplus CAS:98-92-0 KEGG COMPOUND CAS:98-92-0 NIST Chemistry WebBook Drug_Central:1906 DrugCentral Gmelin:3336 Gmelin PMID:10884473 Europe PMC PMID:11355130 Europe PMC PMID:11814060 Europe PMC PMID:12014919 Europe PMC PMID:12487919 Europe PMC PMID:12519385 Europe PMC PMID:12709297 Europe PMC PMID:12782109 Europe PMC PMID:12890690 Europe PMC PMID:14729974 Europe PMC PMID:14757966 Europe PMC PMID:14871431 Europe PMC PMID:15497767 Europe PMC PMID:15563975 Europe PMC PMID:15780941 Europe PMC PMID:15807725 Europe PMC PMID:15834926 Europe PMC PMID:15995937 Europe PMC PMID:16029679 Europe PMC PMID:16209160 Europe PMC PMID:16596767 Europe PMC PMID:16766489 Europe PMC PMID:16871361 Europe PMC PMID:17021258 Europe PMC PMID:17129213 Europe PMC PMID:18234191 Europe PMC PMID:18316796 Europe PMC PMID:18368629 Europe PMC PMID:18373238 Europe PMC PMID:18389009 Europe PMC PMID:18514428 Europe PMC PMID:18930755 Europe PMC PMID:18987186 Europe PMC PMID:19212411 Europe PMC PMID:19539713 Europe PMC PMID:19544437 Europe PMC PMID:2026685 Europe PMC PMID:21503886 Europe PMC PMID:21891976 Europe PMC PMID:21918528 Europe PMC PMID:21926578 Europe PMC PMID:22067079 Europe PMC PMID:22160932 Europe PMC PMID:22207684 Europe PMC PMID:22232263 Europe PMC PMID:22281243 Europe PMC PMID:22359146 Europe PMC PMID:22361740 Europe PMC PMID:22407380 Europe PMC PMID:22456321 Europe PMC PMID:22536229 Europe PMC PMID:22543086 Europe PMC PMID:22626821 Europe PMC PMID:22699421 Europe PMC PMID:22709272 Europe PMC PMID:22763693 Europe PMC PMID:22770225 Europe PMC PMID:23016598 Europe PMC PMID:23028781 Europe PMC PMID:23043891 Europe PMC PMID:23047329 Europe PMC PMID:24027187 Europe PMC PMID:24077178 Europe PMC PMID:24559077 Europe PMC PMID:24635573 Europe PMC PMID:25504347 Europe PMC PMID:25561219 Europe PMC PMID:31710686 Europe PMC PMID:32249824 Europe PMC PMID:33196157 Europe PMC PMID:33471934 Europe PMC PMID:8620561 Europe PMC PMID:8767167 Europe PMC PMID:9518388 Europe PMC Reaxys:383619 Reaxys nicotinamide UniProt pyridine-3-carboxamide IUPAC 3-carbamoylpyridine ChemIDplus 3-pyridinecarboxamide NIST_Chemistry_WebBook Niacinamide KEGG_COMPOUND Nicotinamid ChEBI Nicotinsaeureamid ChEBI Nikotinamid ChemIDplus Nikotinsaeureamid ChEBI Vitamin PP KEGG_COMPOUND beta-pyridinecarboxamide ChemIDplus beta-pyridinecarboxamide NIST_Chemistry_WebBook m-(aminocarbonyl)pyridine ChemIDplus niacin ChEBI niamide ChemIDplus nicotinamida WHO_MedNet nicotinamide WHO_MedNet nicotinamidum WHO_MedNet nicotine acid amide ChemIDplus nicotine amide ChemIDplus nicotinic acid amide ChemIDplus nicotinic amide ChemIDplus nicotylamide ChemIDplus pyridine-3-carboxylic acid amide ChemIDplus vitamin B3 ChemIDplus A 2-oxo aldehyde derived from propanal. 0 C3H4O2 InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 AIJULSRZWUXGPQ-UHFFFAOYSA-N 72.06266 72.02113 [H]C(=O)C(C)=O CHEBI:11643 CHEBI:14599 CHEBI:25303 CHEBI:6875 Beilstein:906750 CAS:78-98-8 KEGG:C00546 KNApSAcK:C00007562 PMID:10373458 PMID:10723098 PMID:11504881 PMID:15520007 PMID:17103372 PMID:19202315 PMID:20096340 PMID:22983866 PMID:23543734 PMID:23845007 PMID:24040205 PMID:24168114 PMID:26861824 PMID:9506998 Reaxys:906750 Wikipedia:Methylglyoxal 2-oxopropanal Methylglyoxal methylglyoxal chebi_ontology 1,2-propanedione 2-Ketopropionaldehyde 2-Oxopropanal 2-oxopropionaldehyde CH3COCHO Pyruvaldehyde Pyruvic aldehyde acetylformaldehyde acetylformyl alpha-ketopropionaldehyde CHEBI:17158 methylglyoxal Beilstein:906750 Beilstein CAS:78-98-8 ChemIDplus CAS:78-98-8 KEGG COMPOUND CAS:78-98-8 NIST Chemistry WebBook PMID:10373458 Europe PMC PMID:10723098 Europe PMC PMID:11504881 Europe PMC PMID:15520007 Europe PMC PMID:17103372 Europe PMC PMID:19202315 Europe PMC PMID:20096340 Europe PMC PMID:22983866 Europe PMC PMID:23543734 Europe PMC PMID:23845007 Europe PMC PMID:24040205 Europe PMC PMID:24168114 Europe PMC PMID:26861824 Europe PMC PMID:9506998 Europe PMC Reaxys:906750 Reaxys 2-oxopropanal IUPAC Methylglyoxal KEGG_COMPOUND methylglyoxal UniProt 1,2-propanedione NIST_Chemistry_WebBook 2-Ketopropionaldehyde KEGG_COMPOUND 2-Oxopropanal KEGG_COMPOUND 2-oxopropionaldehyde ChemIDplus CH3COCHO NIST_Chemistry_WebBook Pyruvaldehyde KEGG_COMPOUND Pyruvic aldehyde KEGG_COMPOUND acetylformaldehyde ChemIDplus acetylformyl NIST_Chemistry_WebBook alpha-ketopropionaldehyde NIST_Chemistry_WebBook An antiparasitic agent which is effective against amoeba, a genus of single-celled amoeboids in the family Amoebidae. chebi_ontology amebicide amebicides amoebicide amoebicides anti-amoebic agent anti-amoebic agents anti-amoebic drug anti-amoebic drugs antiamoebic antiamoebic agents antiamoebic drug antiamoebic drugs antiamoebics CHEBI:171664 antiamoebic agent amebicide ChEBI amebicides ChEBI amoebicide ChEBI amoebicides ChEBI anti-amoebic agent ChEBI anti-amoebic agents ChEBI anti-amoebic drug ChEBI anti-amoebic drugs ChEBI antiamoebic ChEBI antiamoebic agents ChEBI antiamoebic drug ChEBI antiamoebic drugs ChEBI antiamoebics ChEBI A secondary aliphatic amine where both N-substituents are methyl. 0 C2H7N InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 ROSDSFDQCJNGOL-UHFFFAOYSA-N 45.08372 45.05785 [H]N(C)C CHEBI:14170 CHEBI:23805 CHEBI:42136 CHEBI:4618 Beilstein:605257 CAS:124-40-3 Gmelin:849 HMDB:HMDB0000087 KEGG:C00543 MetaCyc:DIMETHYLAMINE PDBeChem:DMN PMID:17190852 PMID:18282650 PMID:22074457 Reaxys:605257 Wikipedia:Dimethylamine DIMETHYLAMINE Dimethylamine N-methylmethanamine chebi_ontology DMA HNMe2 Me2NH N,N-Dimethylamine N,N-dimethylamine CHEBI:17170 dimethylamine Beilstein:605257 Beilstein CAS:124-40-3 ChemIDplus CAS:124-40-3 KEGG COMPOUND CAS:124-40-3 NIST Chemistry WebBook Gmelin:849 Gmelin PMID:17190852 Europe PMC PMID:18282650 Europe PMC PMID:22074457 Europe PMC Reaxys:605257 Reaxys DIMETHYLAMINE PDBeChem Dimethylamine KEGG_COMPOUND N-methylmethanamine IUPAC DMA ChEBI HNMe2 ChEBI Me2NH ChEBI N,N-Dimethylamine HMDB N,N-dimethylamine NIST_Chemistry_WebBook 0 C10H16 136.234 136.12520 CHEBI:14839 CHEBI:26134 CHEBI:8215 KEGG:C06077 Pinene pinene chebi_ontology CHEBI:17187 pinene Pinene KEGG_COMPOUND pinene UniProt 0 C5H10O7PR 213.103 213.01641 O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O CHEBI:14676 CHEBI:25607 CHEBI:7439 CHEBI:7653 CHEBI:7654 KEGG:C01329 KEGG:C02520 chebi_ontology NMP Nucleoside monophosphate Nucleoside phosphate nucleoside monophosphate nucleoside monophosphates CHEBI:17188 nucleoside 5'-monophosphate NMP KEGG_COMPOUND Nucleoside monophosphate KEGG_COMPOUND Nucleoside phosphate KEGG_COMPOUND nucleoside monophosphate ChEBI nucleoside monophosphates ChEBI A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. 0 C7H3Br2NO InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H UPMXNNIRAGDFEH-UHFFFAOYSA-N 276.91286 274.85814 Oc1c(Br)cc(cc1Br)C#N CHEBI:11706 CHEBI:1396 CHEBI:19898 Beilstein:2364039 CAS:1689-84-5 Gmelin:1473439 KEGG:C04178 PMID:11910467 PMID:24458090 PPDB:96 Pesticides:bromoxynil UM-BBD_compID:c0480 Wikipedia:Bromoxynil 3,5-Dibromo-4-hydroxybenzonitrile 3,5-dibromo-4-hydroxybenzonitrile chebi_ontology 2,6-dibromo-4-cyanophenol bromoxynil CHEBI:17192 3,5-dibromo-4-hydroxybenzonitrile Beilstein:2364039 ChemIDplus CAS:1689-84-5 ChemIDplus CAS:1689-84-5 KEGG COMPOUND CAS:1689-84-5 NIST Chemistry WebBook Gmelin:1473439 Gmelin PMID:11910467 Europe PMC PMID:24458090 Europe PMC Pesticides:bromoxynil Alan Wood's Pesticides UM-BBD_compID:c0480 UM-BBD 3,5-Dibromo-4-hydroxybenzonitrile KEGG_COMPOUND 3,5-dibromo-4-hydroxybenzonitrile IUPAC 2,6-dibromo-4-cyanophenol NIST_Chemistry_WebBook bromoxynil ChemIDplus A halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom. 0 CH2BrCl InChI=1S/CH2BrCl/c2-1-3/h1H2 JPOXNPPZZKNXOV-UHFFFAOYSA-N 129.38328 127.90284 ClCBr CHEBI:13919 CHEBI:22932 CHEBI:3180 Beilstein:1730801 CAS:74-97-5 Gmelin:25577 KEGG:C02661 MetaCyc:CPD-614 PMID:19243639 PMID:22719758 PMID:23638678 Reaxys:1730801 Wikipedia:Bromochloromethane Bromochloromethane bromo(chloro)methane bromochloromethane chebi_ontology Methylene chlorobromide chlorobromomethane chloromethyl bromide monochloromonobromomethane CHEBI:17194 bromochloromethane Beilstein:1730801 Beilstein CAS:74-97-5 ChemIDplus CAS:74-97-5 KEGG COMPOUND CAS:74-97-5 NIST Chemistry WebBook Gmelin:25577 Gmelin PMID:19243639 Europe PMC PMID:22719758 Europe PMC PMID:23638678 Europe PMC Reaxys:1730801 Reaxys Bromochloromethane KEGG_COMPOUND bromo(chloro)methane IUPAC bromochloromethane UniProt Methylene chlorobromide KEGG_COMPOUND chlorobromomethane NIST_Chemistry_WebBook chloromethyl bromide ChemIDplus monochloromonobromomethane NIST_Chemistry_WebBook Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N 115.13050 115.06333 OC(=O)[C@@H]1CCCN1 CHEBI:13154 CHEBI:184637 CHEBI:21373 CHEBI:42067 CHEBI:45040 CHEBI:45100 CHEBI:45159 CHEBI:6286 Beilstein:80810 CAS:147-85-3 DrugBank:DB00172 Drug_Central:4125 Gmelin:50152 HMDB:HMDB0000162 KEGG:C00148 KEGG:D00035 KNApSAcK:C00001388 MetaCyc:PRO PDBeChem:PRO PMID:11076505 PMID:12770004 PMID:14975886 PMID:15576824 PMID:15838615 PMID:15894682 PMID:15973048 PMID:16033917 PMID:16190672 PMID:16501220 PMID:16656443 PMID:16657874 PMID:16668324 PMID:17127472 PMID:17608428 PMID:18551589 PMID:18802692 PMID:18973300 PMID:19215998 PMID:19580280 PMID:19656302 PMID:19688381 PMID:19811425 PMID:22139509 PMID:22201772 PMID:22451406 PMID:22475019 PMID:22482728 PMID:22491679 PMID:22770225 Reaxys:80810 Wikipedia:L-proline L-Proline L-proline chebi_ontology (-)-(S)-proline (-)-2-pyrrolidinecarboxylic acid (-)-proline (2S)-pyrrolidine-2-carboxylic acid (S)-2-carboxypyrrolidine (S)-2-pyrrolidinecarboxylic acid (S)-pyrrolidine-2-carboxylic acid 2-Pyrrolidinecarboxylic acid L-(-)-proline L-Prolin L-alpha-pyrrolidinecarboxylic acid L-pyrrolidine-2-carboxylic acid P PROLINE prolina proline prolinum CHEBI:17203 L-proline Beilstein:80810 Beilstein CAS:147-85-3 ChemIDplus CAS:147-85-3 KEGG COMPOUND CAS:147-85-3 NIST Chemistry WebBook Drug_Central:4125 DrugCentral Gmelin:50152 Gmelin PMID:11076505 Europe PMC PMID:12770004 Europe PMC PMID:14975886 Europe PMC PMID:15576824 Europe PMC PMID:15838615 Europe PMC PMID:15894682 Europe PMC PMID:15973048 Europe PMC PMID:16033917 Europe PMC PMID:16190672 Europe PMC PMID:16501220 Europe PMC PMID:16656443 Europe PMC PMID:16657874 Europe PMC PMID:16668324 Europe PMC PMID:17127472 Europe PMC PMID:17608428 Europe PMC PMID:18551589 Europe PMC PMID:18802692 Europe PMC PMID:18973300 Europe PMC PMID:19215998 Europe PMC PMID:19580280 Europe PMC PMID:19656302 Europe PMC PMID:19688381 Europe PMC PMID:19811425 Europe PMC PMID:22139509 Europe PMC PMID:22201772 Europe PMC PMID:22451406 Europe PMC PMID:22475019 Europe PMC PMID:22482728 Europe PMC PMID:22491679 Europe PMC PMID:22770225 Europe PMC Reaxys:80810 Reaxys L-Proline KEGG_COMPOUND L-proline IUPAC (-)-(S)-proline NIST_Chemistry_WebBook (-)-2-pyrrolidinecarboxylic acid ChemIDplus (-)-proline ChemIDplus (2S)-pyrrolidine-2-carboxylic acid IUPAC (S)-2-carboxypyrrolidine DrugBank (S)-2-pyrrolidinecarboxylic acid ChemIDplus (S)-pyrrolidine-2-carboxylic acid ChEBI 2-Pyrrolidinecarboxylic acid KEGG_COMPOUND L-(-)-proline NIST_Chemistry_WebBook L-Prolin ChEBI L-alpha-pyrrolidinecarboxylic acid ChemIDplus L-pyrrolidine-2-carboxylic acid ChemIDplus P ChEBI PROLINE PDBeChem prolina ChemIDplus proline ChemIDplus prolinum ChemIDplus A butenoic acid having the double bond at position C-2. 0 C4H6O2 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) LDHQCZJRKDOVOX-UHFFFAOYSA-N 86.08924 86.03678 [H]C(C)=CC(O)=O CHEBI:1027 CHEBI:19484 CHEBI:19485 Beilstein:1098434 CAS:3724-65-0 Gmelin:324286 KEGG:C01771 Reaxys:1098434 2-Butenoic acid but-2-enoic acid chebi_ontology 2-Butenoate 2-butenic acid 3-methylacrylic acid CTA Crotonic acid Crotonsaeure acide crotonique alpha-butenoic acid alpha-crotonic acid beta-methacrylic acid beta-methylacrylic acid CHEBI:17217 2-butenoic acid Beilstein:1098434 Beilstein CAS:3724-65-0 ChemIDplus CAS:3724-65-0 KEGG COMPOUND Gmelin:324286 Gmelin Reaxys:1098434 Reaxys 2-Butenoic acid KEGG_COMPOUND but-2-enoic acid IUPAC 2-Butenoate KEGG_COMPOUND 2-butenic acid ChEBI 3-methylacrylic acid ChemIDplus CTA ChEBI Crotonic acid KEGG_COMPOUND Crotonsaeure ChEBI acide crotonique ChEBI alpha-butenoic acid ChemIDplus alpha-crotonic acid ChemIDplus beta-methacrylic acid ChemIDplus beta-methylacrylic acid ChemIDplus Any 3beta-hydroxy-steroid that contains a double bond between positions 5 and 6. 0 C19H29OR 273.434 273.22184 C12C(C3C(C(CC3)*)(C)CC1)CC=C4C2(CC[C@@H](C4)O)C CHEBI:13608 CHEBI:136845 CHEBI:20245 KEGG:C03836 MetaCyc:3b-hydroxy-D5-steroids chebi_ontology 3beta-hydroxy Delta(5)-steroids 3beta-hydroxy-Delta(5)-steroids a 3beta-hydroxy-Delta(5)-steroid CHEBI:1722 3beta-hydroxy-Delta(5)-steroid 3beta-hydroxy Delta(5)-steroids ChEBI 3beta-hydroxy-Delta(5)-steroids ChEBI a 3beta-hydroxy-Delta(5)-steroid UniProt A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. 0 C7H8O InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 RLSSMJSEOOYNOY-UHFFFAOYSA-N 108.13780 108.05751 Cc1cccc(O)c1 CHEBI:11771 CHEBI:1476 CHEBI:19988 CHEBI:41602 Beilstein:506719 CAS:108-39-4 DrugBank:DB01776 Gmelin:101411 HMDB:HMDB0002048 KEGG:C01467 KEGG:D04951 MetaCyc:CPD-112 PDBeChem:CRS PMID:15687000 PMID:23190556 Reaxys:506719 UM-BBD_compID:c0282 Wikipedia:M-cresol 3-methylphenol M-CRESOL m-Cresol chebi_ontology 1-hydroxy-3-methylbenzene 3-Cresol 3-Hydroxytoluene 3-methylphenol m-Kresol m-methylphenol meta-cresol metacresol CHEBI:17231 m-cresol Beilstein:506719 Beilstein CAS:108-39-4 ChemIDplus CAS:108-39-4 KEGG COMPOUND CAS:108-39-4 NIST Chemistry WebBook Gmelin:101411 Gmelin PMID:15687000 Europe PMC PMID:23190556 Europe PMC Reaxys:506719 Reaxys UM-BBD_compID:c0282 UM-BBD 3-methylphenol IUPAC M-CRESOL PDBeChem m-Cresol KEGG_COMPOUND 1-hydroxy-3-methylbenzene NIST_Chemistry_WebBook 3-Cresol KEGG_COMPOUND 3-Hydroxytoluene KEGG_COMPOUND 3-methylphenol UniProt m-Kresol NIST_Chemistry_WebBook m-methylphenol NIST_Chemistry_WebBook meta-cresol NIST_Chemistry_WebBook metacresol ChemIDplus An aldohexose used as a source of energy and metabolic intermediate. 0 C6H12O6 180.15588 180.06339 CHEBI:14313 CHEBI:24277 CHEBI:33929 CHEBI:5418 CAS:50-99-7 KEGG:C00293 Wikipedia:Glucose Glucose gluco-hexose glucose chebi_ontology DL-glucose Glc Glukose CHEBI:17234 glucose glucose CAS:50-99-7 KEGG COMPOUND Glucose KEGG_COMPOUND gluco-hexose IUPAC glucose IUPAC DL-glucose ChEBI Glc JCBN Glukose ChEBI Any organobromine compound that is used as a flame retardant. These chemicals are widely incorporated as additives in consumer products such as electronics, vehicles, polyurethane foams etc, to make them less flammable. PMID:31797015 PMID:31931892 PMID:32588303 PMID:32990159 PMID:33218769 PMID:33252648 PMID:33265051 PMID:33297226 PMID:33310513 PMID:33378998 PMID:33406001 PMID:33427269 PMID:33592444 PMID:33736204 PMID:33773338 PMID:33778359 PMID:33837942 PMID:33857880 Wikipedia:Brominated_flame_retardant chebi_ontology BFR BFRs brominated flame retardants CHEBI:172368 brominated flame retardant PMID:31797015 Europe PMC PMID:31931892 Europe PMC PMID:32588303 Europe PMC PMID:32990159 Europe PMC PMID:33218769 Europe PMC PMID:33252648 Europe PMC PMID:33265051 Europe PMC PMID:33297226 Europe PMC PMID:33310513 Europe PMC PMID:33378998 Europe PMC PMID:33406001 Europe PMC PMID:33427269 Europe PMC PMID:33592444 Europe PMC PMID:33736204 Europe PMC PMID:33773338 Europe PMC PMID:33778359 Europe PMC PMID:33837942 Europe PMC PMID:33857880 Europe PMC BFR ChEBI BFRs ChEBI brominated flame retardants ChEBI A hydroxyether which contains both an ether and alcohol functional groups. It is one of the most versatile classes of organic solvents which are commonly used in paints, cleaners, adhesives, pharmaceuticals and cosmetics. PMID:28650840 PMID:29536623 PMID:30471335 PMID:31518935 PMID:32172156 Wikipedia:Glycol_ethers chebi_ontology glycol ethers CHEBI:172390 glycol ether PMID:28650840 Europe PMC PMID:29536623 Europe PMC PMID:30471335 Europe PMC PMID:31518935 Europe PMC PMID:32172156 Europe PMC glycol ethers ChEBI A perfluorinated compound in which the carbon chain atoms are completely fluorinated. Wikipedia:Per-_and_polyfluoroalkyl_substances chebi_ontology PFAS perfluorinated alkylated substance perfluorinated alkylated substances perfluoroalkyl compound perfluoroalkyl compounds perfluoroalkyl substances CHEBI:172397 perfluoroalkyl substance PFAS ChEBI perfluorinated alkylated substance ChEBI perfluorinated alkylated substances ChEBI perfluoroalkyl compound ChEBI perfluoroalkyl compounds ChEBI perfluoroalkyl substances ChEBI An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but atleast one of the carbon atoms in the chain is not fully fluorinated). Wikipedia:Per-_and_polyfluoroalkyl_substances chebi_ontology PFAS polyfluoroalkyl substances CHEBI:172406 polyfluoroalkyl substance PFAS ChEBI polyfluoroalkyl substances ChEBI The 1H-tautomer of pyrazole. 0 C3H4N2 InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) WTKZEGDFNFYCGP-UHFFFAOYSA-N 68.07734 68.03745 c1cn[nH]c1 CHEBI:26408 CHEBI:45151 CHEBI:8658 Beilstein:103775 CAS:288-13-1 DrugBank:DB02757 Gmelin:1360 KEGG:C00481 PDBeChem:PZO Reaxys:103775 1H-pyrazole chebi_ontology 1,2-Diazole 1H-Pyrazol Hpz PYRAZOLE Pyrazole pyrazole CHEBI:17241 1H-pyrazole Beilstein:103775 Beilstein CAS:288-13-1 ChemIDplus CAS:288-13-1 KEGG COMPOUND CAS:288-13-1 NIST Chemistry WebBook Gmelin:1360 Gmelin Reaxys:103775 Reaxys 1H-pyrazole IUPAC 1,2-Diazole KEGG_COMPOUND 1H-Pyrazol ChEBI Hpz IUPAC PYRAZOLE PDBeChem Pyrazole KEGG_COMPOUND pyrazole UniProt A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. 0 CO InChI=1S/CO/c1-2 UGFAIRIUMAVXCW-UHFFFAOYSA-N 28.01010 27.99491 [C-]#[O+] CHEBI:13281 CHEBI:23013 CHEBI:3282 CHEBI:41526 Beilstein:1900508 Beilstein:3535285 Beilstein:3587264 CAS:630-08-0 Gmelin:421 HMDB:HMDB0001361 KEGG:C00237 KEGG:D09706 MetaCyc:CARBON-MONOXIDE MolBase:753 PDBeChem:CMO PMID:10085152 PMID:10679539 PMID:11572959 PMID:14527438 PMID:14563665 PMID:15127883 PMID:15598489 PMID:16371440 PMID:16520836 PMID:17041734 PMID:18094356 PMID:19909254 PMID:23762709 PMID:7022476 PMID:8240252 PMID:8620577 UM-BBD_compID:c0369 Wikipedia:Carbon_monoxide CARBON MONOXIDE Carbon monoxide carbon monooxide carbon monoxide carbon(II) oxide chebi_ontology C#O CO [CO] CHEBI:17245 carbon monoxide Beilstein:1900508 Beilstein Beilstein:3535285 Beilstein Beilstein:3587264 Beilstein CAS:630-08-0 ChemIDplus CAS:630-08-0 KEGG COMPOUND CAS:630-08-0 NIST Chemistry WebBook Gmelin:421 Gmelin PMID:10085152 Europe PMC PMID:10679539 Europe PMC PMID:11572959 Europe PMC PMID:14527438 Europe PMC PMID:14563665 Europe PMC PMID:15127883 Europe PMC PMID:15598489 Europe PMC PMID:16371440 Europe PMC PMID:16520836 Europe PMC PMID:17041734 Europe PMC PMID:18094356 Europe PMC PMID:19909254 Europe PMC PMID:23762709 Europe PMC PMID:7022476 Europe PMC PMID:8240252 Europe PMC PMID:8620577 Europe PMC UM-BBD_compID:c0369 UM-BBD CARBON MONOXIDE PDBeChem Carbon monoxide KEGG_COMPOUND carbon monooxide IUPAC carbon monoxide IUPAC carbon(II) oxide IUPAC C#O ChEBI CO KEGG_COMPOUND CO UniProt [CO] MolBase The 7H-tautomer of purine. 0 C5H4N4 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N 120.11222 120.04360 c1ncc2[nH]cnc2n1 CHEBI:14968 CHEBI:8639 Beilstein:3200 Gmelin:601779 HMDB:HMDB0001366 KEGG:C15587 Reaxys:3200 7H-purine chebi_ontology Purine Purine base CHEBI:17258 7H-purine Beilstein:3200 Beilstein Gmelin:601779 Gmelin Reaxys:3200 Reaxys 7H-purine IUPAC Purine KEGG_COMPOUND Purine base KEGG_COMPOUND A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. 0 C18H22O2 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 DNXHEGUUPJUMQT-CBZIJGRNSA-N 270.36608 270.16198 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 CHEBI:14220 CHEBI:23971 CHEBI:4870 Beilstein:1915077 CAS:53-16-7 DrugBank:DB00655 Drug_Central:3188 Gmelin:542591 HMDB:HMDB0000145 KEGG:C00468 KEGG:D00067 KNApSAcK:C00003663 LINCS:LSM-3837 LIPID_MAPS_instance:LMST02010004 PDBeChem:J3Z PMID:11786692 PMID:13908815 PMID:15784278 PMID:17447557 PMID:19610377 PMID:23647561 PMID:24390165 PMID:24398390 Patent:FR1305992 Patent:US1967350 Patent:US1967351 Reaxys:1915077 Wikipedia:Estrone 3-hydroxyestra-1,3,5(10)-trien-17-one Estrone estrone chebi_ontology 3-Hydroxy-1,3,5(10)-estratrien-17-one estrone follicular hormone folliculin oestrone CHEBI:17263 estrone Beilstein:1915077 ChemIDplus CAS:53-16-7 ChemIDplus CAS:53-16-7 KEGG COMPOUND CAS:53-16-7 NIST Chemistry WebBook Drug_Central:3188 DrugCentral Gmelin:542591 Gmelin LIPID_MAPS_instance:LMST02010004 LIPID MAPS PMID:11786692 Europe PMC PMID:13908815 Europe PMC PMID:15784278 Europe PMC PMID:17447557 Europe PMC PMID:19610377 Europe PMC PMID:23647561 Europe PMC PMID:24390165 Europe PMC PMID:24398390 Europe PMC Reaxys:1915077 Reaxys 3-hydroxyestra-1,3,5(10)-trien-17-one IUPAC Estrone KEGG_COMPOUND estrone UniProt 3-Hydroxy-1,3,5(10)-estratrien-17-one KEGG_COMPOUND estrone DrugBank follicular hormone NIST_Chemistry_WebBook folliculin NIST_Chemistry_WebBook oestrone NIST_Chemistry_WebBook The conjugate base of propionic acid; a key precursor in lipid biosynthesis. -1 C3H5O2 InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 XBDQKXXYIPTUBI-UHFFFAOYSA-M 73.07060 73.02950 CCC([O-])=O CHEBI:14903 CHEBI:26290 Beilstein:3587503 CAS:72-03-7 Gmelin:1820 KEGG:C00163 PMID:17951291 PMID:18375549 PMID:2647392 UM-BBD_compID:c0277 propanoate propionate chebi_ontology CH3-CH2-COO(-) EtCO2 anion carboxylatoethane ethanecarboxylate ethylformate metacetonate methylacetate propanate propanoate propanoic acid, ion(1-) pseudoacetate CHEBI:17272 propionate UM-BBD_compID:c0277 UM-BBD propanoate IUPAC propionate IUPAC CH3-CH2-COO(-) IUPAC EtCO2 anion NIST_Chemistry_WebBook carboxylatoethane ChEBI ethanecarboxylate ChEBI ethylformate ChEBI metacetonate ChEBI methylacetate ChEBI propanate ChEBI propanoate UniProt propanoic acid, ion(1-) ChemIDplus pseudoacetate ChEBI Beilstein:3587503 Beilstein CAS:72-03-7 ChemIDplus CAS:72-03-7 NIST Chemistry WebBook Gmelin:1820 Gmelin PMID:17951291 Europe PMC PMID:18375549 Europe PMC PMID:2647392 Europe PMC The L-enantiomer of phenylalanine. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N 165.18918 165.07898 N[C@@H](Cc1ccccc1)C(O)=O CHEBI:13151 CHEBI:21370 CHEBI:44851 CHEBI:44885 CHEBI:45079 CHEBI:6282 Beilstein:1910408 CAS:63-91-2 DrugBank:DB00120 Drug_Central:2144 ECMDB:ECMDB00159 Gmelin:50837 HMDB:HMDB0000159 KEGG:C00079 KEGG:D00021 KNApSAcK:C00001386 MetaCyc:PHE PDBeChem:PHE PMID:13945318 PMID:16893175 PMID:17784858 PMID:21203787 PMID:21956539 PMID:22081386 PMID:22112574 PMID:22143120 PMID:22209218 PMID:22494897 PMID:23836015 PMID:24464217 PMID:24733517 PMID:24966042 Reaxys:1910408 Wikipedia:Phenylalanine YMDB:YMDB00304 (2S)-2-amino-3-phenylpropanoic acid L-Phenylalanine L-phenylalanine chebi_ontology (S)-2-Amino-3-phenylpropionic acid (S)-alpha-Amino-beta-phenylpropionic acid 3-phenyl-L-alanine F PHENYLALANINE Phe beta-phenyl-L-alanine CHEBI:17295 L-phenylalanine Beilstein:1910408 Beilstein CAS:63-91-2 ChemIDplus CAS:63-91-2 KEGG COMPOUND CAS:63-91-2 NIST Chemistry WebBook Drug_Central:2144 DrugCentral Gmelin:50837 Gmelin PMID:13945318 Europe PMC PMID:16893175 Europe PMC PMID:17784858 Europe PMC PMID:21203787 Europe PMC PMID:21956539 Europe PMC PMID:22081386 Europe PMC PMID:22112574 Europe PMC PMID:22143120 Europe PMC PMID:22209218 Europe PMC PMID:22494897 Europe PMC PMID:23836015 Europe PMC PMID:24464217 Europe PMC PMID:24733517 Europe PMC PMID:24966042 Europe PMC Reaxys:1910408 Reaxys (2S)-2-amino-3-phenylpropanoic acid IUPAC L-Phenylalanine KEGG_COMPOUND L-phenylalanine IUPAC (S)-2-Amino-3-phenylpropionic acid HMDB (S)-alpha-Amino-beta-phenylpropionic acid KEGG_COMPOUND 3-phenyl-L-alanine NIST_Chemistry_WebBook F ChEBI PHENYLALANINE PDBeChem Phe ChEBI beta-phenyl-L-alanine NIST_Chemistry_WebBook A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. 0 C6H7N InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N 93.12650 93.05785 Nc1ccccc1 CHEBI:13834 CHEBI:22561 CHEBI:2732 CHEBI:40796 Beilstein:605631 CAS:62-53-3 DrugBank:DB06728 Gmelin:2796 HMDB:HMDB0003012 KEGG:C00292 MetaCyc:ANILINE PDBeChem:ANL PMID:11304127 PMID:17135213 PMID:23821252 PMID:3779628 PMID:6205897 Reaxys:605631 Wikipedia:Aniline ANILINE Aniline aniline chebi_ontology Anilin Benzenamine Phenylamine aminobenzene aminophen benzeneamine kyanol CHEBI:17296 aniline Beilstein:605631 Beilstein CAS:62-53-3 ChemIDplus CAS:62-53-3 KEGG COMPOUND CAS:62-53-3 NIST Chemistry WebBook Gmelin:2796 Gmelin PMID:11304127 Europe PMC PMID:17135213 Europe PMC PMID:23821252 Europe PMC PMID:3779628 Europe PMC PMID:6205897 Europe PMC Reaxys:605631 Reaxys ANILINE PDBeChem Aniline KEGG_COMPOUND aniline IUPAC aniline UniProt Anilin NIST_Chemistry_WebBook Benzenamine KEGG_COMPOUND Phenylamine KEGG_COMPOUND aminobenzene ChemIDplus aminophen ChemIDplus benzeneamine NIST_Chemistry_WebBook kyanol NIST_Chemistry_WebBook A chlorocarbon that is tetrachloro substituted ethene. 0 C2Cl4 InChI=1S/C2Cl4/c3-1(4)2(5)6 CYTYCFOTNPOANT-UHFFFAOYSA-N 165.83220 163.87541 ClC(Cl)=C(Cl)Cl CHEBI:15216 CHEBI:26890 CHEBI:9471 Beilstein:1304635 CAS:127-18-4 Drug_Central:3587 Gmelin:101142 HMDB:HMDB0041980 KEGG:C06789 LINCS:LSM-37168 MetaCyc:TETRACHLOROETHENE PMID:23416178 PMID:23466729 PMID:25042713 PMID:25605280 PMID:25690329 Reaxys:1304635 UM-BBD_compID:c0004 Wikipedia:Tetrachloroethene Tetrachloroethene tetrachloroethene chebi_ontology 1,1,2,2-tetrachloroethylene PCE PERC PERK Perchloroethylene Tetrachloraethen ethylene tetrachloride perchloroethylene tetrachlorethylene tetrachloroethylene CHEBI:17300 tetrachloroethene Beilstein:1304635 Beilstein CAS:127-18-4 ChemIDplus CAS:127-18-4 KEGG COMPOUND CAS:127-18-4 NIST Chemistry WebBook Drug_Central:3587 DrugCentral Gmelin:101142 Gmelin PMID:23416178 Europe PMC PMID:23466729 Europe PMC PMID:25042713 Europe PMC PMID:25605280 Europe PMC PMID:25690329 Europe PMC Reaxys:1304635 Reaxys UM-BBD_compID:c0004 UM-BBD Tetrachloroethene KEGG_COMPOUND tetrachloroethene IUPAC tetrachloroethene UniProt 1,1,2,2-tetrachloroethylene UM-BBD PCE KEGG_COMPOUND PERC NIST_Chemistry_WebBook PERK ChemIDplus Perchloroethylene KEGG_COMPOUND Tetrachloraethen ChEBI ethylene tetrachloride ChemIDplus perchloroethylene ChEBI tetrachlorethylene ChemIDplus tetrachloroethylene ChEBI tetrachloroethylene ChemIDplus A morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). 0 C17H19NO3 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N 285.33770 285.13649 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45 CHEBI:14622 CHEBI:25419 CHEBI:44202 CHEBI:7001 Beilstein:93704 CAS:57-27-2 DrugBank:DB00295 Drug_Central:1845 KEGG:C01516 KEGG:D08233 KNApSAcK:C00001889 MetaCyc:MORPHINE PDB:1Q0Y PDBeChem:MOI PMID:12593758 PMID:15019787 PMID:17171884 PMID:17667569 PMID:19371311 PMID:20071451 PMID:21061062 PMID:23292329 PMID:23325235 PMID:23555556 PMID:23927484 PMID:23988259 PMID:24096538 PMID:24306419 PMID:27735107 PMID:27815868 PMID:27866460 PMID:29368335 PMID:9231550 Reaxys:93704 VSDB:2982 Wikipedia:Morphine 17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol Morphine chebi_ontology (-)-morphine (5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol (5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol (5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL Morphia Morphin morfina morphinum morphium CHEBI:17303 morphine Beilstein:93704 Beilstein Beilstein:93704 Beilstein CAS:57-27-2 ChemIDplus CAS:57-27-2 KEGG COMPOUND CAS:57-27-2 NIST Chemistry WebBook CAS:57-27-2 ChemIDplus CAS:57-27-2 KEGG COMPOUND CAS:57-27-2 NIST Chemistry WebBook Drug_Central:1845 DrugCentral Drug_Central:1845 DrugCentral PMID:12593758 Europe PMC PMID:12593758 Europe PMC PMID:15019787 Europe PMC PMID:15019787 Europe PMC PMID:17171884 Europe PMC PMID:17171884 Europe PMC PMID:17667569 Europe PMC PMID:17667569 Europe PMC PMID:19371311 Europe PMC PMID:19371311 Europe PMC PMID:20071451 Europe PMC PMID:20071451 Europe PMC PMID:21061062 Europe PMC PMID:23292329 Europe PMC PMID:23292329 Europe PMC PMID:23325235 Europe PMC PMID:23325235 Europe PMC PMID:23555556 Europe PMC PMID:23555556 Europe PMC PMID:23927484 Europe PMC PMID:23927484 Europe PMC PMID:23988259 Europe PMC PMID:23988259 Europe PMC PMID:24096538 Europe PMC PMID:24096538 Europe PMC PMID:24306419 Europe PMC PMID:24306419 Europe PMC PMID:27735107 Europe PMC PMID:27735107 Europe PMC PMID:27815868 Europe PMC PMID:27815868 Europe PMC PMID:27866460 Europe PMC PMID:27866460 Europe PMC PMID:29368335 Europe PMC PMID:29368335 Europe PMC PMID:9231550 Europe PMC PMID:9231550 Europe PMC Reaxys:93704 Reaxys Reaxys:93704 Reaxys 17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol IUPAC Morphine KEGG_COMPOUND (-)-morphine ChemIDplus (5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol ChemIDplus (5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol ChEBI (5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol NIST_Chemistry_WebBook (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL PDBeChem Morphia ChemIDplus Morphin ChemIDplus morfina ChEBI morphinum ChemIDplus morphium ChemIDplus A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. maltose http://langual.org 0 C12H22O11 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 GUBGYTABKSRVRQ-PICCSMPSSA-N 342.29648 342.11621 OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CHEBI:14568 CHEBI:25144 CHEBI:6668 Beilstein:1292747 CAS:69-79-4 DrugBank:DB03323 KEGG:C00208 KEGG:D00044 KEGG:G00275 KNApSAcK:C00001140 PMID:16332759 PMID:17723085 PMID:22094343 PMID:22185612 PMID:22246222 PMID:22252265 PMID:22411612 PMID:22424089 PMID:22451670 PMID:22469630 PMID:22529943 PMID:22573161 PMID:22669197 Reaxys:1292747 Wikipedia:Maltose http://www.langual.org/langual_thesaurus.asp?termid=C0206 Maltose alpha-D-glucopyranosyl-(1->4)-D-glucopyranose alpha-D-glucopyranosyl-(1->4)-D-glucose chebi_ontology 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose 4-(alpha-D-glucopyranosido)-alpha-glucopyranose 4-(alpha-D-glucosido)-D-glucose 4-O-alpha-D-glucopyranosyl-D-glucopyranose 4-O-alpha-D-glucopyranosyl-D-glucose Cextromaltose D-(+)-maltose D-maltose Malt sugar Malzzucker alpha-D-Glcp-(1->4)-D-Glcp alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose alpha-malt sugar maltobiose CHEBI:17306 LanguaL curation note: Used when maltose or a high maltose sweetener is the major ingredient. maltose Beilstein:1292747 Beilstein CAS:69-79-4 ChemIDplus CAS:69-79-4 KEGG COMPOUND CAS:69-79-4 NIST Chemistry WebBook PMID:16332759 Europe PMC PMID:17723085 Europe PMC PMID:22094343 Europe PMC PMID:22185612 Europe PMC PMID:22246222 Europe PMC PMID:22252265 Europe PMC PMID:22411612 Europe PMC PMID:22424089 Europe PMC PMID:22451670 Europe PMC PMID:22469630 Europe PMC PMID:22529943 Europe PMC PMID:22573161 Europe PMC PMID:22669197 Europe PMC Reaxys:1292747 Reaxys Maltose KEGG_COMPOUND alpha-D-glucopyranosyl-(1->4)-D-glucopyranose IUPAC alpha-D-glucopyranosyl-(1->4)-D-glucose IUPAC 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose KEGG_COMPOUND 4-(alpha-D-glucopyranosido)-alpha-glucopyranose NIST_Chemistry_WebBook 4-(alpha-D-glucosido)-D-glucose NIST_Chemistry_WebBook 4-O-alpha-D-glucopyranosyl-D-glucopyranose IUPAC 4-O-alpha-D-glucopyranosyl-D-glucose NIST_Chemistry_WebBook Cextromaltose NIST_Chemistry_WebBook D-(+)-maltose ChemIDplus D-maltose NIST_Chemistry_WebBook D-maltose UniProt Malt sugar KEGG_COMPOUND Malzzucker ChEBI alpha-D-Glcp-(1->4)-D-Glcp IUPAC alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose KEGG_COMPOUND alpha-malt sugar NIST_Chemistry_WebBook maltobiose NIST_Chemistry_WebBook Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms. PMID:32015325 PMID:32256352 PMID:32413317 PMID:33495651 Wikipedia:Ferroptosis chebi_ontology ferroptosis inhibitors CHEBI:173084 ferroptosis inhibitor PMID:32015325 SUBMITTER PMID:32256352 Europe PMC PMID:32413317 Europe PMC PMID:33495651 Europe PMC ferroptosis inhibitors ChEBI Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms. PMID:31899616 PMID:32015325 PMID:33167414 PMID:34012798 Wikipedia:Ferroptosis chebi_ontology ferroptosis inducers CHEBI:173085 ferroptosis inducer PMID:31899616 Europe PMC PMID:32015325 SUBMITTER PMID:33167414 Europe PMC PMID:34012798 Europe PMC ferroptosis inducers ChEBI 0 ClHO3 HClO3 InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4) XTEGARKTQYYJKE-UHFFFAOYSA-N 84.45884 83.96142 [H]OCl(=O)=O CHEBI:23113 CHEBI:3607 CAS:7790-93-4 Gmelin:1492 KEGG:C01485 PDBeChem:LCO Chloric acid chloric acid hydroxidodioxidochlorine chebi_ontology Chlorate Chlorsaeure HClO3 [ClO2(OH)] CHEBI:17322 chloric acid CAS:7790-93-4 ChemIDplus CAS:7790-93-4 KEGG COMPOUND CAS:7790-93-4 NIST Chemistry WebBook Gmelin:1492 Gmelin Chloric acid KEGG_COMPOUND chloric acid IUPAC hydroxidodioxidochlorine IUPAC Chlorate KEGG_COMPOUND Chlorsaeure ChEBI HClO3 IUPAC [ClO2(OH)] IUPAC 0 C5H12O13P3R 373.063 372.94908 [C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)(O)O)(=O)O)(=O)O CHEBI:13411 CHEBI:14677 CHEBI:25610 CHEBI:7442 CHEBI:7655 KEGG:C00201 chebi_ontology NTP Nucleoside triphosphate nucleoside triphosphates CHEBI:17326 nucleoside 5'-triphoshate NTP KEGG_COMPOUND Nucleoside triphosphate KEGG_COMPOUND nucleoside triphosphates ChEBI A retinol in which all four exocyclic double bonds have E- (trans-) geometry. 0 C20H30O 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+ FPIPGXGPPPQFEQ-OVSJKPMPSA-N 286.459 286.22967 C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C CHEBI:12783 CHEBI:22349 CHEBI:8816 Beilstein:403040 CAS:11103-57-4 CAS:68-26-8 Chemspider:393012 DrugBank:DB00162 Drug_Central:2831 Gmelin:247497 HMDB:HMDB0000305 KEGG:C00473 KEGG:C17276 KEGG:D00069 KEGG:D06543 KNApSAcK:C00031437 LIPID_MAPS_instance:LMPR01090001 MetaCyc:CPD-13524 PDBeChem:RTL PMID:10637381 PMID:12074187 PMID:12221269 PMID:12229281 PMID:12548314 PMID:12600856 PMID:1414975 PMID:15041701 PMID:15051608 PMID:15531678 PMID:15622799 PMID:15929633 PMID:16469975 PMID:16507353 PMID:16825693 PMID:17790232 PMID:19264891 PMID:20697621 PMID:2217163 PMID:22444309 PMID:2295828 PMID:25478840 PMID:30510477 PMID:31484771 PMID:7971717 PMID:8464067 PMID:8496140 PMID:9155646 PMID:9736606 Wikipedia:Retinol all-trans-Retinol all-trans-retinol chebi_ontology (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol Alphalin Aquasol A Chocola A Vitamin A1 all-trans retinol all-trans-retinyl alcohol all-trans-vitamin A all-trans-vitamin A alcohol retinol retinol (vit A) retinolum trans-retinol vitamin A vitamin A alcohol vitamin A1 vitamin A1 alcohol CHEBI:17336 all-trans-retinol all-trans-retinol Beilstein:403040 Beilstein CAS:11103-57-4 ChemIDplus CAS:68-26-8 ChemIDplus CAS:68-26-8 KEGG COMPOUND CAS:68-26-8 NIST Chemistry WebBook Drug_Central:2831 DrugCentral Gmelin:247497 Gmelin LIPID_MAPS_instance:LMPR01090001 LIPID MAPS PMID:10637381 Europe PMC PMID:12074187 Europe PMC PMID:12221269 Europe PMC PMID:12229281 Europe PMC PMID:12548314 Europe PMC PMID:12600856 Europe PMC PMID:1414975 Europe PMC PMID:15041701 Europe PMC PMID:15051608 Europe PMC PMID:15531678 Europe PMC PMID:15622799 Europe PMC PMID:15929633 Europe PMC PMID:16469975 Europe PMC PMID:16507353 Europe PMC PMID:16825693 Europe PMC PMID:17790232 Europe PMC PMID:19264891 Europe PMC PMID:20697621 Europe PMC PMID:2217163 Europe PMC PMID:22444309 Europe PMC PMID:2295828 Europe PMC PMID:25478840 Europe PMC PMID:30510477 Europe PMC PMID:31484771 Europe PMC PMID:7971717 Europe PMC PMID:8464067 Europe PMC PMID:8496140 Europe PMC PMID:9155646 Europe PMC PMID:9736606 Europe PMC all-trans-Retinol KEGG_COMPOUND all-trans-retinol IUPAC all-trans-retinol UniProt (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol HMDB Alphalin ChemIDplus Aquasol A KEGG_DRUG Chocola A ChemIDplus Vitamin A1 KEGG_COMPOUND all-trans retinol ChemIDplus all-trans-retinyl alcohol ChemIDplus all-trans-vitamin A ChemIDplus all-trans-vitamin A alcohol NIST_Chemistry_WebBook retinol WHO_MedNet retinol (vit A) DrugCentral retinolum WHO_MedNet trans-retinol HMDB vitamin A KEGG_COMPOUND vitamin A alcohol ChemIDplus vitamin A1 ChEBI vitamin A1 alcohol ChemIDplus A purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. 0 C10H14N5O8P InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N 363.22082 363.05800 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O CHEBI:13341 CHEBI:14381 CHEBI:24449 CHEBI:24450 CHEBI:40119 CHEBI:42647 CHEBI:42831 CHEBI:42887 CHEBI:42979 CHEBI:47450 CHEBI:5228 CAS:85-32-5 DrugBank:DB01972 HMDB:HMDB0001397 KEGG:C00144 KNApSAcK:C00019635 MetaCyc:GMP PDBeChem:5GP PMID:11233304 PMID:11670950 PMID:22735334 PMID:2559771 PMID:3569407 Reaxys:59430 Wikipedia:Guanosine_monophosphate 5'-guanylic acid Guanosine 5'-monophosphate [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate chebi_ontology 5'-GMP GMP Guanosine 5'-phosphate Guanosine monophosphate Guanylic acid guanosine-5'-monophosphate pG CHEBI:17345 guanosine 5'-monophosphate CAS:85-32-5 ChemIDplus CAS:85-32-5 KEGG COMPOUND PMID:11233304 Europe PMC PMID:11670950 Europe PMC PMID:22735334 Europe PMC PMID:2559771 Europe PMC PMID:3569407 Europe PMC Reaxys:59430 Reaxys 5'-guanylic acid IUPAC Guanosine 5'-monophosphate KEGG_COMPOUND [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC 5'-GMP ChemIDplus GMP KEGG_COMPOUND Guanosine 5'-phosphate KEGG_COMPOUND Guanosine monophosphate KEGG_COMPOUND Guanylic acid KEGG_COMPOUND guanosine-5'-monophosphate PDBeChem pG ChEBI An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. 0 C19H28O2 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 MUMGGOZAMZWBJJ-DYKIIFRCSA-N 288.42440 288.20893 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] CHEBI:15214 CHEBI:26883 CHEBI:45798 CHEBI:9461 Beilstein:1915399 Beilstein:3653705 CAS:58-22-0 DrugBank:DB00624 Drug_Central:2607 Gmelin:538843 HMDB:HMDB0000234 KEGG:C00535 KEGG:D00075 KNApSAcK:C00003675 LIPID_MAPS_instance:LMST02020002 PDBeChem:TES PMID:10438974 PMID:11786693 PMID:18900503 PMID:24498482 Reaxys:1915399 Wikipedia:Testosterone 17beta-hydroxyandrost-4-en-3-one TESTOSTERONE Testosterone testosterone chebi_ontology 17beta-Hydroxy-4-androsten-3-one 17beta-hydroxy-4-androsten-3-one 4-androsten-17beta-ol-3-one Androderm Testosteron testosterona testosterone testosteronum CHEBI:17347 testosterone Beilstein:1915399 Beilstein Beilstein:3653705 Beilstein CAS:58-22-0 ChemIDplus CAS:58-22-0 KEGG COMPOUND CAS:58-22-0 NIST Chemistry WebBook Drug_Central:2607 DrugCentral Gmelin:538843 Gmelin LIPID_MAPS_instance:LMST02020002 LIPID MAPS PMID:10438974 Europe PMC PMID:11786693 Europe PMC PMID:18900503 Europe PMC PMID:24498482 Europe PMC Reaxys:1915399 Reaxys 17beta-hydroxyandrost-4-en-3-one IUPAC TESTOSTERONE PDBeChem Testosterone KEGG_COMPOUND testosterone UniProt 17beta-Hydroxy-4-androsten-3-one KEGG_COMPOUND 17beta-hydroxy-4-androsten-3-one ChEBI 4-androsten-17beta-ol-3-one NIST_Chemistry_WebBook Androderm ChemIDplus Testosteron ChemIDplus testosterona ChemIDplus testosterone ChemIDplus testosteronum ChemIDplus An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. 0 C18H32O2 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- OYHQOLUKZRVURQ-HZJYTTRNSA-N 280.44550 280.24023 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O CHEBI:25047 CHEBI:42395 CHEBI:6479 Beilstein:1727101 CAS:60-33-3 Drug_Central:3323 Gmelin:57557 HMDB:HMDB0000673 KEGG:C01595 KNApSAcK:C00001224 LIPID_MAPS_instance:LMFA01030120 MetaCyc:LINOLEIC_ACID PDBeChem:EIC PMID:11113630 PMID:11304127 PMID:11322990 PMID:14667063 PMID:14993245 PMID:15115315 PMID:15642793 PMID:15969511 PMID:16254037 PMID:16563718 PMID:17647039 PMID:18044828 PMID:18990554 PMID:19628674 PMID:19936816 PMID:23900039 PMID:24081493 PMID:6205897 Reaxys:1727101 Wikipedia:Linoleic_acid (9Z,12Z)-octadeca-9,12-dienoic acid LINOLEIC ACID Linoleic acid chebi_ontology (9Z,12Z)-Octadecadienoic acid (Z,Z)-9,12-octadecadienoic acid 9-cis,12-cis-Octadecadienoic acid 9Z,12Z-octadecadienoic acid C18:2 9c, 12c omega6 todos cis-9,12-octadienoico C18:2, n-6,9 all-cis LA acide cis-linoleique acide linoleique acido linoleico all-cis-9,12-octadecadienoic acid cis,cis-9,12-octadecadienoic acid cis,cis-linoleic acid cis-Delta(9,12)-octadecadienoic acid linolic acid CHEBI:17351 linoleic acid Beilstein:1727101 Beilstein CAS:60-33-3 ChemIDplus CAS:60-33-3 KEGG COMPOUND CAS:60-33-3 NIST Chemistry WebBook Drug_Central:3323 DrugCentral Gmelin:57557 Gmelin LIPID_MAPS_instance:LMFA01030120 LIPID MAPS PMID:11113630 Europe PMC PMID:11304127 Europe PMC PMID:11322990 Europe PMC PMID:14667063 Europe PMC PMID:14993245 Europe PMC PMID:15115315 Europe PMC PMID:15642793 Europe PMC PMID:15969511 Europe PMC PMID:16254037 Europe PMC PMID:16563718 Europe PMC PMID:17647039 Europe PMC PMID:18044828 Europe PMC PMID:18990554 Europe PMC PMID:19628674 Europe PMC PMID:19936816 Europe PMC PMID:23900039 Europe PMC PMID:24081493 Europe PMC PMID:6205897 Europe PMC Reaxys:1727101 Reaxys (9Z,12Z)-octadeca-9,12-dienoic acid IUPAC LINOLEIC ACID PDBeChem Linoleic acid KEGG_COMPOUND (9Z,12Z)-Octadecadienoic acid KEGG_COMPOUND (Z,Z)-9,12-octadecadienoic acid NIST_Chemistry_WebBook 9-cis,12-cis-Octadecadienoic acid KEGG_COMPOUND 9Z,12Z-octadecadienoic acid LIPID_MAPS C18:2 9c, 12c omega6 todos cis-9,12-octadienoico ChEBI C18:2, n-6,9 all-cis ChEBI LA ChEBI acide cis-linoleique ChEBI acide linoleique ChEBI acido linoleico ChEBI all-cis-9,12-octadecadienoic acid ChEBI cis,cis-9,12-octadecadienoic acid ChEBI cis,cis-linoleic acid ChEBI cis,cis-linoleic acid NIST_Chemistry_WebBook cis-Delta(9,12)-octadecadienoic acid ChemIDplus linolic acid ChEBI A 16-hydroxy steroid in which the hydroxy group at position 16 has a beta-configuration. 0 C19H31OR 275.450 275.23749 C12C(C3C(C([C@H](C3)O)*)(C)CC1)CCC4C2(CCCC4)C CHEBI:11334 CHEBI:19166 CHEBI:779 KEGG:C03050 MetaCyc:16-BETA-HYDROXYSTEROID chebi_ontology 16beta-Hydroxysteroid 16beta-hydroxy steroids a 16beta-hydroxysteroid CHEBI:17354 16beta-hydroxy steroid 16beta-Hydroxysteroid KEGG_COMPOUND 16beta-hydroxy steroids ChEBI a 16beta-hydroxysteroid UniProt The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. 0 C15H13NO InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) CZIHNRWJTSTCEX-UHFFFAOYSA-N 223.270 223.09971 C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C CHEBI:11494 CHEBI:19431 CHEBI:40645 CHEBI:981 Beilstein:2807677 CAS:53-96-3 KEGG:C02778 LINCS:LSM-37153 PDBeChem:AFF PMID:15380103 PMID:17434228 PMID:21417629 PMID:21668357 PMID:22514719 PMID:23536516 PMID:24021430 PMID:7151044 Reaxys:2807677 Wikipedia:2-Acetylaminofluorene 2-Acetamidofluorene 2-acetamidofluorene N-(9H-fluoren-2-yl)acetamide chebi_ontology 2-(Acetylamino)fluorene 2-AAF 2-ACETYLAMINOFLUORENE-3-YL 2-Acetaminofluorene 2-Acetoaminofluorene 2-Acetylaminofluorene 2-FAA N-2-Fluorenylacetamide N-Acetyl-2-aminofluorene N-fluoren-2-ylacetamide CHEBI:17356 2-acetamidofluorene Beilstein:2807677 Beilstein CAS:53-96-3 ChemIDplus CAS:53-96-3 KEGG COMPOUND CAS:53-96-3 NIST Chemistry WebBook PMID:15380103 Europe PMC PMID:17434228 Europe PMC PMID:21417629 Europe PMC PMID:21668357 Europe PMC PMID:22514719 Europe PMC PMID:23536516 Europe PMC PMID:24021430 Europe PMC PMID:7151044 Europe PMC Reaxys:2807677 Reaxys 2-Acetamidofluorene KEGG_COMPOUND 2-acetamidofluorene UniProt N-(9H-fluoren-2-yl)acetamide IUPAC 2-(Acetylamino)fluorene ChemIDplus 2-AAF NIST_Chemistry_WebBook 2-ACETYLAMINOFLUORENE-3-YL PDBeChem 2-Acetaminofluorene ChemIDplus 2-Acetoaminofluorene ChemIDplus 2-Acetylaminofluorene ChemIDplus 2-FAA NIST_Chemistry_WebBook N-2-Fluorenylacetamide KEGG_COMPOUND N-Acetyl-2-aminofluorene ChemIDplus N-fluoren-2-ylacetamide NIST_Chemistry_WebBook A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). -2 O3S InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 LSNNMFCWUKXFEE-UHFFFAOYSA-L 80.06420 79.95791 [O-]S([O-])=O CHEBI:15139 CHEBI:45548 CAS:14265-45-3 Gmelin:1449 PDBeChem:SO3 sulfite trioxidosulfate(2-) trioxosulfate(2-) trioxosulfate(IV) chebi_ontology SO3 SO3(2-) SULFITE ION [SO3](2-) sulphite CHEBI:17359 sulfite CAS:14265-45-3 ChemIDplus Gmelin:1449 Gmelin sulfite IUPAC sulfite UniProt trioxidosulfate(2-) IUPAC trioxosulfate(2-) IUPAC trioxosulfate(IV) IUPAC SO3 ChEBI SO3(2-) IUPAC SULFITE ION PDBeChem [SO3](2-) IUPAC sulphite ChEBI The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. 0 C9H7N InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-UHFFFAOYSA-N 129.15860 129.05785 c1ccc2ncccc2c1 CHEBI:15007 CHEBI:8727 Beilstein:107477 CAS:91-22-5 Gmelin:27201 HMDB:HMDB0033731 KEGG:C06413 KNApSAcK:C00026478 MetaCyc:QUINOLINE PMID:16406213 PMID:8070089 Reaxys:107477 Wikipedia:Quinoline Quinoline quinoline chebi_ontology Chinolin benzo[b]pyridine CHEBI:17362 quinoline Beilstein:107477 Beilstein CAS:91-22-5 ChemIDplus CAS:91-22-5 KEGG COMPOUND CAS:91-22-5 NIST Chemistry WebBook Gmelin:27201 Gmelin PMID:16406213 Europe PMC PMID:8070089 Europe PMC Reaxys:107477 Reaxys Quinoline KEGG_COMPOUND quinoline IUPAC quinoline UniProt Chinolin NIST_Chemistry_WebBook benzo[b]pyridine NIST_Chemistry_WebBook A 2-hydroxy monocarboxylic acid in which the carbon at position 2 has (S)-configuration. 0 C2H3O3R 75.044 75.00822 C([C@@H](O)*)(=O)O CHEBI:11031 CHEBI:18737 CHEBI:378 CHEBI:381 chebi_ontology (2S)-2-hydroxy monocarboxylic acids (S)-2-Hydroxy acid (S)-2-Hydroxyalkanoic acid (S)-2-Hydroxycarboxylic acid (S)-2-Hydroxymonocarboxylic acid (S)-2-hydroxy acid CHEBI:17375 (2S)-2-hydroxy monocarboxylic acid (2S)-2-hydroxy monocarboxylic acids ChEBI (S)-2-Hydroxy acid KEGG_COMPOUND (S)-2-Hydroxyalkanoic acid KEGG_COMPOUND (S)-2-Hydroxycarboxylic acid KEGG_COMPOUND (S)-2-Hydroxymonocarboxylic acid KEGG_COMPOUND (S)-2-hydroxy acid UniProt A straight-chain saturated fatty acid containing five carbon atoms. 0 C5H10O2 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N 102.13170 102.06808 CCCCC(O)=O CHEBI:113448 CHEBI:27263 CHEBI:27264 CHEBI:43606 CHEBI:44803 CHEBI:7980 Beilstein:969454 CAS:109-52-4 DrugBank:DB02406 Gmelin:26714 HMDB:HMDB0000892 KEGG:C00803 KNApSAcK:C00001208 LIPID_MAPS_instance:LMFA01010005 PDBeChem:LEA PMID:20507156 PPDB:3130 Reaxys:969454 Wikipedia:Valeric_acid Valeric acid pentanoic acid chebi_ontology 1-butanecarboxylic acid CH3-[CH2]3-COOH PENTANOIC ACID Pentanoate Pentanoic acid Valerate Valerianic acid Valeriansaeure n-BuCOOH n-Pentanoate n-Valeric acid n-pentanoic acid n-valeric acid pentoic acid propylacetic acid valeric acid, normal CHEBI:17418 valeric acid Beilstein:969454 Beilstein CAS:109-52-4 ChemIDplus CAS:109-52-4 KEGG COMPOUND CAS:109-52-4 NIST Chemistry WebBook Gmelin:26714 Gmelin LIPID_MAPS_instance:LMFA01010005 LIPID MAPS PMID:20507156 Europe PMC Reaxys:969454 Reaxys Valeric acid KEGG_COMPOUND pentanoic acid IUPAC 1-butanecarboxylic acid ChemIDplus 1-butanecarboxylic acid NIST_Chemistry_WebBook CH3-[CH2]3-COOH IUPAC PENTANOIC ACID PDBeChem Pentanoate KEGG_COMPOUND Pentanoic acid KEGG_COMPOUND Valerate KEGG_COMPOUND Valerianic acid KEGG_COMPOUND Valeriansaeure ChEBI n-BuCOOH ChEBI n-Pentanoate KEGG_COMPOUND n-Valeric acid KEGG_COMPOUND n-pentanoic acid ChemIDplus n-valeric acid ChemIDplus pentoic acid ChEBI propylacetic acid ChemIDplus valeric acid, normal ChemIDplus A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. 0 C10H18O InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ GLZPCOQZEFWAFX-JXMROGBWSA-N 154.24932 154.13577 CC(C)=CCC\C(C)=C\CO CHEBI:14297 CHEBI:24219 CHEBI:5329 BPDB:2374 Beilstein:1722456 CAS:106-24-1 Gmelin:185248 KEGG:C01500 KNApSAcK:C00000845 LIPID_MAPS_instance:LMPR0102010016 PMID:18824010 PMID:20573166 PMID:23102596 PMID:23108028 PMID:23168261 PMID:23200656 PMID:23399806 PMID:23415329 PMID:23499697 PMID:23510343 VSDB:2374 Wikipedia:Geraniol (2E)-3,7-dimethylocta-2,6-dien-1-ol Geraniol chebi_ontology (2E)-3,7-dimethyl-2,6-octadien-1-ol (2E)-geraniol (E)-3,7-dimethyl-2,6-octadien-1-ol (E)-geraniol (E)-nerol 2-trans-3,7-Dimethyl-2,6-octadien-1-ol 3,7-dimethyl-trans-2,6-octadien-1-ol geranyl alcohol lemonol t-geraniol trans-3,7-dimethyl-2,6-octadien-1-ol trans-geraniol CHEBI:17447 geraniol geraniol A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group. 0 CHOR 29.01800 29.00274 [H]C([*])=O CHEBI:13432 CHEBI:13753 CHEBI:13805 CHEBI:13806 CHEBI:22291 CHEBI:2554 CHEBI:8750 KEGG:C00071 Aldehyde aldehyde aldehydes chebi_ontology Aldehyd RC(=O)H RCHO aldehido aldehidos aldehydes aldehydum an aldehyde CHEBI:17478 aldehyde Aldehyde KEGG_COMPOUND aldehyde ChEBI aldehyde IUPAC aldehydes IUPAC Aldehyd ChEBI RC(=O)H IUPAC RCHO KEGG_COMPOUND aldehido ChEBI aldehidos ChEBI aldehydes ChEBI aldehydum ChEBI an aldehyde UniProt A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. 0 C10H12N5O6P InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N 329.20614 329.05252 Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O CHEBI:11673 CHEBI:1325 CHEBI:19827 CHEBI:41588 Beilstein:52645 CAS:60-92-4 DrugBank:DB02527 HMDB:HMDB0000058 KEGG:C00575 KNApSAcK:C00001497 MetaCyc:CAMP PDBeChem:CMP PMID:16295522 PMID:18372334 PMID:22770225 Reaxys:52645 Wikipedia:Cyclic_AMP 3',5'-Cyclic AMP adenosine 3',5'-(hydrogen phosphate) chebi_ontology ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE Adenosine 3',5'-cyclic phosphate Adenosine 3',5'-phosphate Cyclic AMP Cyclic adenylic acid adenosine 3',5'-cyclic monophosphate cAMP CHEBI:17489 3',5'-cyclic AMP Beilstein:52645 Beilstein CAS:60-92-4 ChemIDplus CAS:60-92-4 KEGG COMPOUND CAS:60-92-4 NIST Chemistry WebBook PMID:16295522 Europe PMC PMID:18372334 Europe PMC PMID:22770225 Europe PMC Reaxys:52645 Reaxys 3',5'-Cyclic AMP KEGG_COMPOUND adenosine 3',5'-(hydrogen phosphate) IUPAC ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE PDBeChem Adenosine 3',5'-cyclic phosphate KEGG_COMPOUND Adenosine 3',5'-phosphate KEGG_COMPOUND Cyclic AMP KEGG_COMPOUND Cyclic adenylic acid KEGG_COMPOUND adenosine 3',5'-cyclic monophosphate NIST_Chemistry_WebBook cAMP KEGG_COMPOUND A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. 0 C2H4O3 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) AEMRFAOFKBGASW-UHFFFAOYSA-N 76.05136 76.01604 OCC(O)=O CHEBI:24390 CHEBI:42865 CHEBI:5475 CAS:79-14-1 Drug_Central:4645 HMDB:HMDB0000115 KEGG:C00160 KNApSAcK:C00007461 LIPID_MAPS_instance:LMFA01050148 MetaCyc:GLYCOLLATE PDBeChem:GOA PMID:14585457 PMID:15662707 PMID:15716481 PMID:15716482 PMID:18498500 PMID:19025792 PMID:21950544 PMID:22044748 PMID:22128110 PMID:22360337 PMID:22421647 Reaxys:1209322 Wikipedia:Glycolic_acid GLYCOLIC ACID Glycolic acid hydroxyacetic acid chebi_ontology 2-Hydroxyacetic acid 2-Hydroxyethanoic acid Glycollic acid HOCH2COOH Hydroxyacetic acid Hydroxyethanoic acid alpha-Hydroxyacetic acid alpha-hydroxyacetic acid CHEBI:17497 glycolic acid CAS:79-14-1 ChemIDplus CAS:79-14-1 KEGG COMPOUND CAS:79-14-1 NIST Chemistry WebBook Drug_Central:4645 DrugCentral LIPID_MAPS_instance:LMFA01050148 LIPID MAPS PMID:14585457 Europe PMC PMID:15662707 Europe PMC PMID:15716481 Europe PMC PMID:15716482 Europe PMC PMID:18498500 Europe PMC PMID:19025792 Europe PMC PMID:21950544 Europe PMC PMID:22044748 Europe PMC PMID:22128110 Europe PMC PMID:22360337 Europe PMC PMID:22421647 Europe PMC Reaxys:1209322 Reaxys GLYCOLIC ACID PDBeChem Glycolic acid KEGG_COMPOUND hydroxyacetic acid IUPAC 2-Hydroxyacetic acid ChemIDplus 2-Hydroxyethanoic acid NIST_Chemistry_WebBook Glycollic acid ChemIDplus HOCH2COOH NIST_Chemistry_WebBook Hydroxyacetic acid KEGG_COMPOUND Hydroxyethanoic acid ChemIDplus alpha-Hydroxyacetic acid HMDB alpha-hydroxyacetic acid NIST_Chemistry_WebBook A molecular entity that can undergo oxidation by the loss of hydrogen atom(s). 0 RH2 2.016 2.01565 *([H])[H] CHEBI:13233 CHEBI:15018 CHEBI:8785 KEGG:C00030 chebi_ontology AH2 Donor Hydrogen-donor Reduced acceptor CHEBI:17499 hydrogen donor AH2 KEGG_COMPOUND AH2 UniProt Donor KEGG_COMPOUND Hydrogen-donor KEGG_COMPOUND Reduced acceptor KEGG_COMPOUND A pseudohalide anion that is the conjugate base of hydrogen cyanide. -1 CN InChI=1S/CN/c1-2/q-1 XFXPMWWXUTWYJX-UHFFFAOYSA-N 26.01740 26.00362 [C-]#N CHEBI:14038 CHEBI:3969 CHEBI:41780 Beilstein:1900509 CAS:57-12-5 Gmelin:89 HMDB:HMDB0002084 KEGG:C00177 MetaCyc:CPD-13584 PDBeChem:CYN PMID:11386635 PMID:14871577 PMID:17554165 PMID:7839575 Reaxys:1900509 Wikipedia:Cyanide Cyanide cyanide nitridocarbonate(1-) chebi_ontology CN(-) CN- CYANIDE ION Prussiate Zyanid CHEBI:17514 cyanide Beilstein:1900509 Beilstein CAS:57-12-5 ChemIDplus CAS:57-12-5 KEGG COMPOUND CAS:57-12-5 NIST Chemistry WebBook Gmelin:89 Gmelin PMID:11386635 Europe PMC PMID:14871577 Europe PMC PMID:17554165 Europe PMC PMID:7839575 Europe PMC Reaxys:1900509 Reaxys Cyanide ChEBI Cyanide KEGG_COMPOUND cyanide IUPAC nitridocarbonate(1-) IUPAC CN(-) IUPAC CN- KEGG_COMPOUND CYANIDE ION PDBeChem Prussiate KEGG_COMPOUND Zyanid ChEBI A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group). 0 (CH2O)nC2H6O2 CHEBI:13754 CHEBI:22298 CHEBI:2556 KEGG:C00717 Wikipedia:Glycerin Alditol alditol chebi_ontology Glycitol Sugar alcohol alditols CHEBI:17522 alditol Alditol KEGG_COMPOUND alditol UniProt Glycitol KEGG_COMPOUND Sugar alcohol KEGG_COMPOUND alditols ChEBI The carbon oxoanion resulting from the removal of a proton from carbonic acid. -1 CHO3 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 BVKZGUZCCUSVTD-UHFFFAOYSA-M 61.01684 60.99312 OC([O-])=O CHEBI:13363 CHEBI:22863 CHEBI:40961 CHEBI:5589 Beilstein:3903504 CAS:71-52-3 Gmelin:49249 HMDB:HMDB0000595 KEGG:C00288 MetaCyc:HCO3 PDBeChem:BCT PMID:17215880 PMID:17505962 PMID:18439416 PMID:28732801 PMID:29150416 PMID:29460248 PMID:29466234 PMID:4208463 Wikipedia:Bicarbonate Hydrogencarbonate hydrogen(trioxidocarbonate)(1-) hydrogencarbonate hydrogencarbonate(1-) hydrogentrioxocarbonate(1-) hydrogentrioxocarbonate(IV) hydroxidodioxidocarbonate(1-) chebi_ontology Acid carbonate BICARBONATE ION Bicarbonate HCO3(-) HCO3- [CO2(OH)](-) hydrogen carbonate CHEBI:17544 hydrogencarbonate Beilstein:3903504 Beilstein CAS:71-52-3 ChemIDplus Gmelin:49249 Gmelin PMID:17215880 Europe PMC PMID:17505962 Europe PMC PMID:18439416 Europe PMC PMID:28732801 Europe PMC PMID:29150416 Europe PMC PMID:29460248 Europe PMC PMID:29466234 Europe PMC PMID:4208463 Europe PMC Hydrogencarbonate KEGG_COMPOUND hydrogen(trioxidocarbonate)(1-) IUPAC hydrogencarbonate IUPAC hydrogencarbonate UniProt hydrogencarbonate(1-) IUPAC hydrogentrioxocarbonate(1-) IUPAC hydrogentrioxocarbonate(IV) IUPAC hydroxidodioxidocarbonate(1-) IUPAC Acid carbonate KEGG_COMPOUND BICARBONATE ION PDBeChem Bicarbonate KEGG_COMPOUND HCO3(-) IUPAC HCO3- KEGG_COMPOUND [CO2(OH)](-) IUPAC hydrogen carbonate PDBeChem An optically active form of cysteine having L-configuration. l-cysteine http://langual.org 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N 121.15800 121.01975 N[C@@H](CS)C(O)=O CHEBI:13095 CHEBI:21261 CHEBI:41227 CHEBI:41700 CHEBI:41768 CHEBI:41781 CHEBI:41811 CHEBI:6207 Beilstein:1721408 CAS:52-90-4 Codex::920 DrugBank:DB00151 Drug_Central:769 ECMDB:ECMDB00574 Europe::920 Gmelin:49991 HMDB:HMDB0000574 KEGG:C00097 KEGG:D00026 KNApSAcK:C00001351 MetaCyc:CYS PDBeChem:CYS PMID:11732994 PMID:13761469 PMID:22735334 Reaxys:1721408 Wikipedia:Cysteine YMDB:YMDB00046 http://www.langual.org/langual_thesaurus.asp?termid=B4426 L-Cysteine L-cysteine chebi_ontology (2R)-2-amino-3-mercaptopropanoic acid (2R)-2-amino-3-sulfanylpropanoic acid (R)-2-amino-3-mercaptopropanoic acid C CYSTEINE Cys E 920 E-920 E920 FREE CYSTEINE L-2-Amino-3-mercaptopropionic acid L-Cystein L-Zystein cysteine, l- and its hydrochlorides - sodium and potassium salts CHEBI:17561 LanguaL term definition: Food additive; technological purpose(s): flour treatment agent. L-cysteine Beilstein:1721408 Beilstein CAS:52-90-4 ChemIDplus CAS:52-90-4 KEGG COMPOUND CAS:52-90-4 NIST Chemistry WebBook Drug_Central:769 DrugCentral Gmelin:49991 Gmelin PMID:11732994 Europe PMC PMID:13761469 Europe PMC PMID:22735334 Europe PMC Reaxys:1721408 Reaxys L-Cysteine KEGG_COMPOUND L-cysteine IUPAC (2R)-2-amino-3-mercaptopropanoic acid JCBN (2R)-2-amino-3-sulfanylpropanoic acid IUPAC (R)-2-amino-3-mercaptopropanoic acid NIST_Chemistry_WebBook C ChEBI CYSTEINE PDBeChem Cys ChEBI E 920 ChEBI E-920 ChEBI E920 ChEBI FREE CYSTEINE PDBeChem L-2-Amino-3-mercaptopropionic acid KEGG_COMPOUND L-Cystein ChEBI L-Zystein ChEBI A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. -2 C8H4O4 InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 XNGIFLGASWRNHJ-UHFFFAOYSA-L 164.11496 164.01206 [O-]C(=O)c1ccccc1C([O-])=O CHEBI:14831 CHEBI:26090 Beilstein:3906509 CAS:3198-29-6 Gmelin:3530 KEGG:C01606 Reaxys:3906509 UM-BBD_compID:c0181 benzene-1,2-dicarboxylate chebi_ontology 1,2-benzenedicarboxylate phthalate CHEBI:17563 phthalate(2-) Beilstein:3906509 Beilstein CAS:3198-29-6 ChemIDplus Gmelin:3530 Gmelin Reaxys:3906509 Reaxys UM-BBD_compID:c0181 UM-BBD benzene-1,2-dicarboxylate IUPAC 1,2-benzenedicarboxylate ChEBI phthalate UniProt A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. 0 C4H4N2O2 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N 112.08684 112.02728 O=c1cc[nH]c(=O)[nH]1 CHEBI:15288 CHEBI:27210