http://dx.doi.org/10.1186/2041-1480-4-30 http://orcid.org/0000-0002-1373-1705 http://orcid.org/0000-0002-7073-9172 https://orcid.org/0000-0001-5948-3092 https://orcid.org/0000-0002-0027-0858 A miscellaneous ontology of terms used for curation in FlyBase, including the DPO. FlyBase Controlled Vocabulary (FBcv) https://creativecommons.org/licenses/by/3.0/ 14:01:2021 18:56 FlyBase miscellaneous CV 1.2 2021-01-14 editor preferred term example of usage has curation status definition definition textual definition 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 textual definition editor note term editor alternative term definition source curator note imported from has ontology root term Ontology annotation property. Relates an ontology to a term that is a designated root term of the ontology. Display tools like OLS can use terms annotated with this property as the starting point for rendering the ontology class hierarchy. There can be more than one root. Nicolas Matentzoglu has ontology root term has ontology root term preferred_root term replaced by An assertion that holds between an OWL Object Property and a temporal interpretation that elucidates how OWL Class Axioms that use this property are to be interpreted in a temporal context. temporal interpretation https://github.com/oborel/obo-relations/wiki/ROAndTime 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 part-of is homeomorphic for independent continuants. R is homemorphic for C iff (1) there exists some x,y such that x R y, and x and y instantiate C and (2) for all x, if x is an instance of C, and there exists some y some such that x R y, then it follows that y is an instance of C. cjm 2018-10-21T19:46:34Z R homeomorphic-for C expands to: C SubClassOf R only C. Additionally, for any class D that is disjoint with C, we can also expand to C DisjointWith R some D, D DisjointWith R some C. is homeomorphic for pg 2020-09-22T11:05:29Z valid_for_go_annotation_extension pg 2020-09-22T11:05:18Z valid_for_go_gp2term pg 2020-09-22T11:04:12Z valid_for_go_ontology pg 2020-09-22T11:05:45Z valid_for_gocam camcur BrainName official abbreviation BRAND NAME EmbDevSlim FORMULA FlyTed temp subset for edit tracking purposes Testis slim INN IUPAC NAME InChI InChIKey terms for rd test ontology SMILES Abnormal/normal slim Absent/present slim Attribute slim camcur cell_quality Terms to summarize typical use of a gene from one organism that is introduced into another organism primarily for use an experimental tool, rather than to study the function of the gene cur warning of impending obsoletion Term not to be used for direct annotation do not annotate Term not to be used for direct manual annotation MGI ribbon terms fbcvsubset_mgiribbons larval olfactory system lethal phase terms Relational slim: types of quality that require an additional entity in order to exist Systematic synonym Value slim eco subset uberon dc-source true dc-source derived from resource subset_property synonym_type_property consider has_alternative_id has_broad_synonym database_cross_reference has_exact_synonym has_narrow_synonym has_obo_format_version has_obo_namespace has_related_synonym has_scope in_subset in_subset shorthand 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) 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 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 OBO_REL:part_of part_of external quality relationship uberon part_of part_of part of part of part_of http://www.obofoundry.org/ro/#OBO_REL:part_of 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 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 OBO_REL:has_part chebi_ontology external quality relationship 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 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 djs93 2009-10-09T10:00:53Z BFO:0000062 OBO_REL:preceded_by is preceded by takes place after relationship uberon 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 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 has_age FBdv:00018001 relationship substage_of substage_of Creating this relation as a temporary fix, pending adding the axiom occurrent_part_of subproperty of happens_during to RO. substage_of inheres in this fragility inheres in this vase this red color inheres in this apple 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 fly_anatomy.ontology inheres_in inheres_in inheres in inheres_in bearer of this apple is bearer of this red color this vase is bearer of this fragility 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 bearer of 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 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 has participant 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 role of 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 FlyBase miscellaneous CV chebi_ontology has_role false false has_role has role has role 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 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 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 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 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 has component process dos 2017-09-17T13:52:24Z 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 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 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 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 X ends_after Y iff: end(Y) before_or_simultaneous_with end(X) ends after David Osumi-Sutherland starts_at_end_of X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y) immediately preceded by David Osumi-Sutherland ends_at_start_of meets X immediately_precedes_Y iff: end(X) simultaneous_with start(Y) immediately precedes x overlaps y if and only if there exists some z such that x has part z and z part of y http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y) overlaps true 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. 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 inverse of develops from Chris Mungall David Osumi-Sutherland Terry Meehan develops into 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 regulates 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. Chris Mungall negatively regulates (process to process) 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. Chris Mungall positively regulates (process to process) 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)". 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 capable of part of true 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 A relation that holds between two occurrents. This is a grouping relation that collects together all the Allen relations. temporally related to 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 has input 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. 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. affects acts upstream of or within Inverse of developmentally preceded by Chris Mungall developmentally succeeded by cjm 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 cjm 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 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 inheres in part of Chris Mungall inheres in part of true 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 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 developmentally related to a particular instances of akt-2 enables some instance of protein kinase activity 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. 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 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 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 involved in inverse of enables Chris Mungall enabled by inverse of regulates Chris Mungall regulated by (processual) regulated by inverse of negatively regulates Chris Mungall negatively regulated by inverse of positively regulates Chris Mungall 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 RO:0002351 uberon has_member has_member has member has member inverse of has input Chris Mungall input of 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 causally downstream of Chris Mungall immediately causally downstream of This relation groups causal relations between material entities and causal relations between processes 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. causally related to p is causally upstream of q if and only if p precedes q and p and q are linked in a causal chain Chris Mungall 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. Chris Mungall 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. We would like to make this disjoint with 'preceded by', but this is prohibited in OWL2 Chris Mungall influences (processual) affects causally upstream of or within inverse of causally upstream of or within Chris Mungall 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 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 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 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 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. in pairwise interaction with interacts with 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 molecularly interacts with 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. 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 molecularly controls 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 molecularly decreases 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 molecularly increases 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. helper property (not for use in curation) 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 is kinase activity A relationship between a material entity and a process where the material entity has some causal role that influences the 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. 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. causal relation between processes Chris Mungall depends on q towards e2 if and only if q is a relational quality such that q inheres-in some e, and e != e2 and q is dependent on e2 This relation is provided in order to support the use of relational qualities such as 'concentration of'; for example, the concentration of C in V is a quality that inheres in V, but pertains to C. Chris Mungall towards 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. causal relation between entities Chris Mungall causally influenced by (entity-centric) causally influenced by Chris Mungall interaction relation helper property https://github.com/oborel/obo-relations/wiki/InteractionRelations Chris Mungall 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) causally influences A relation that holds between an attribute or a qualifier and another attribute. Chris Mungall This relation is intended to be used in combination with PATO, to be able to refine PATO quality classes using modifiers such as 'abnormal' and 'normal'. It has yet to be formally aligned into an ontological framework; it's not clear what the ontological status of the "modifiers" are. has modifier 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. Chris Mungall directly regulates (processual) 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 has part structure that is capable 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 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. capable of regulating Holds between c and p if and only if c is capable of some activity a, and a negatively regulates p. 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. capable of positively regulating Inverse of 'causal agent in process' 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. directly positively regulates (process to process) 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. directly negatively regulates (process to process) directly negatively regulates 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 enables subfunction cjm 2018-01-26T23:49:30Z acts upstream of or within, positive effect cjm 2018-01-26T23:49:51Z 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 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 acts upstream of, negative effect cjm 2018-03-13T23:55:05Z causally upstream of or within, negative effect cjm 2018-03-13T23:55:19Z causally upstream of or within, positive effect 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 regulates activity of 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 chebi_ontology is_tautomer_of true is tautomer of FlyBase miscellaneous CV conditionality conditionality has_role has role 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. continuant An entity that has temporal parts and that happens, unfolds or develops through time. occurrent A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything. independent continuant An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. process 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. realizable entity quality 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. specifically dependent continuant 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. role 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. generically dependent continuant An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time. material entity anatomical entity biological entity 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 144.16992 144.05751 Oc1ccc2ccccc2c1 Beilstein:742134 CAS:135-19-3 Drug_Central:3370 Gmelin:27395 HMDB:HMDB0012322 KEGG:C11713 PMID:14751800 PMID:18515997 PMID:22740618 Reaxys:742134 Wikipedia:2-Naphthol 2-Naphthol naphthalen-2-ol chebi_ontology 2-hydroxynaphthalene 2-naphthalenol beta-Naphthol beta-hydroxynaphthalene beta-naphthol 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:14751800 Europe PMC PMID:18515997 Europe PMC PMID:22740618 Europe PMC Reaxys:742134 Reaxys 2-Naphthol KEGG_COMPOUND naphthalen-2-ol IUPAC 2-hydroxynaphthalene HMDB 2-naphthalenol NIST_Chemistry_WebBook beta-Naphthol KEGG_COMPOUND beta-hydroxynaphthalene NIST_Chemistry_WebBook beta-naphthol NIST_Chemistry_WebBook 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 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 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 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 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 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 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 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 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 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 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 -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 FlyBase miscellaneous CV 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 Any methoxyflavanone having a methoxy substituent located at position 4'. 0 C16H5O3R9 245.210 245.02387 C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)OC)*)*)*)*)*)* MetaCyc:4-Methoxyflavanones 2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one chebi_ontology a 4'-methoxyflavanone CHEBI:140332 4'-methoxyflavanones MetaCyc:4-Methoxyflavanones SUBMITTER 2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one IUPAC a 4'-methoxyflavanone UniProt 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 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 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 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 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 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 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 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 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 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 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 CAS:7664-41-7 ChemIDplus CAS:7664-41-7 KEGG COMPOUND CAS:7664-41-7 NIST Chemistry WebBook Drug_Central:4625 DrugCentral Gmelin:79 Gmelin PMID:110589 Europe PMC PMID:11139349 Europe PMC PMID:11540049 Europe PMC PMID:11746427 Europe PMC PMID:11783653 Europe PMC PMID:13753780 Europe PMC PMID:14663195 Europe PMC PMID:15092448 Europe PMC PMID:15094021 Europe PMC PMID:15554424 Europe PMC PMID:15969015 Europe PMC PMID:16008360 Europe PMC PMID:16050680 Europe PMC PMID:16348008 Europe PMC PMID:16349403 Europe PMC PMID:16614889 Europe PMC PMID:16664306 Europe PMC PMID:16842901 Europe PMC PMID:17025297 Europe PMC PMID:17439666 Europe PMC PMID:17569513 Europe PMC PMID:17737668 Europe PMC PMID:18670398 Europe PMC PMID:22002069 Europe PMC PMID:22081570 Europe PMC PMID:22088435 Europe PMC PMID:22100291 Europe PMC PMID:22130175 Europe PMC PMID:22150211 Europe PMC PMID:22240068 Europe PMC PMID:22290316 Europe PMC PMID:22342082 Europe PMC PMID:22385337 Europe PMC PMID:22443779 Europe PMC PMID:22560242 Europe PMC 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 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 A carbonyl group with two C-bound amine groups. 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 DrugBank:DB03904 Drug_Central:4264 ECMDB:ECMDB04172 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 UREA Urea urea chebi_ontology 1728 Carbamide E927b H2NC(O)NH2 Harnstoff Karbamid carbamide carbonyldiamide ur uree CHEBI:16199 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 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 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 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 The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. 0 C6H4O2 InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H AZQWKYJCGOJGHM-UHFFFAOYSA-N 108.09480 108.02113 O=C1C=CC(=O)C=C1 CHEBI:12837 CHEBI:15009 CHEBI:18927 CHEBI:49820 CHEBI:8730 Beilstein:773967 CAS:106-51-4 Gmelin:2741 HMDB:HMDB0003364 KEGG:C00472 KEGG:C15602 MetaCyc:P-BENZOQUINONE PDBeChem:PLQ PMID:10462055 PMID:11304127 PMID:1395635 PMID:15182198 PMID:15618234 PMID:15920754 PMID:16484134 PMID:24023812 PMID:25057895 PMID:9118901 Reaxys:773967 UM-BBD_compID:c0261 Wikipedia:1,4-Benzoquinone 1,4-Benzoquinone 1,4-benzoquinone cyclohexa-2,5-diene-1,4-dione chebi_ontology 1,4-Benzochinon 2,5-Cyclohexadiene-1,4-dione Quinone benzo-1,4-quinone benzoquinone p-Benzoquinone p-Chinon p-quinone para-benzoquinone CHEBI:16509 1,4-benzoquinone Beilstein:773967 Beilstein CAS:106-51-4 ChemIDplus CAS:106-51-4 KEGG COMPOUND CAS:106-51-4 NIST Chemistry WebBook Gmelin:2741 Gmelin PMID:10462055 Europe PMC PMID:11304127 Europe PMC PMID:1395635 Europe PMC PMID:15182198 Europe PMC PMID:15618234 Europe PMC PMID:15920754 Europe PMC PMID:16484134 Europe PMC PMID:24023812 Europe PMC PMID:25057895 Europe PMC PMID:9118901 Europe PMC Reaxys:773967 Reaxys UM-BBD_compID:c0261 UM-BBD 1,4-Benzoquinone KEGG_COMPOUND 1,4-benzoquinone NIST_Chemistry_WebBook 1,4-benzoquinone UniProt cyclohexa-2,5-diene-1,4-dione IUPAC 1,4-Benzochinon ChEBI 2,5-Cyclohexadiene-1,4-dione KEGG_COMPOUND Quinone KEGG_COMPOUND benzo-1,4-quinone NIST_Chemistry_WebBook benzoquinone ChemIDplus p-Benzoquinone KEGG_COMPOUND p-Chinon NIST_Chemistry_WebBook p-quinone HMDB para-benzoquinone HMDB 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 carbohidrato carbohidratos glucide glucides glucido glucidos hydrates de carbone saccharide saccharides saccharidum CHEBI:16646 carbohydrate carbohydrate IUPAC carbohydrates IUPAC Kohlenhydrat ChEBI Kohlenhydrate ChEBI carbohidrato IUPAC carbohidratos IUPAC glucide ChEBI glucides ChEBI glucido ChEBI glucidos ChEBI hydrates de carbone ChEBI saccharide IUPAC saccharides IUPAC saccharidum ChEBI 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 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 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 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 PDBeChem:FLH 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 FlyBase miscellaneous CV 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 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 FlyBase miscellaneous CV 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 DNAn KEGG_COMPOUND DNAn+1 KEGG_COMPOUND DNS ChEBI Desoxyribonukleinsaeure ChEBI deoxyribonucleic acids ChEBI desoxyribose nucleic acid ChemIDplus thymus nucleic acid ChEBI 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 -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 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 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 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 -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 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 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 Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite. -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 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 PDBeChem:PEI 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 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 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 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 CHEBI:46375 CHEBI:9882 Beilstein:606623 CAS:66-22-8 DrugBank:DB03419 Gmelin:2896 HMDB:HMDB0000300 KEGG:C00106 KEGG:D00027 KNApSAcK:C00001513 MetaCyc:URACIL PDBeChem:URA PMID:11279060 PMID:12855717 PMID:15274295 PMID:16834123 PMID:17439666 PMID:18533995 PMID:18815805 PMID:19175333 PMID:22020693 PMID:22074393 PMID:22120518 PMID:22171528 PMID:22237209 PMID:22299724 PMID:22356544 PMID:22447672 PMID:22483865 PMID:22567906 PMID:22685418 PMID:3654008 Reaxys:606623 Wikipedia:Uracil URACIL Uracil pyrimidine-2,4(1H,3H)-dione uracil chebi_ontology 2,4(1H,3H)-pyrimidinedione 2,4-Dioxopyrimidine 2,4-Pyrimidinedione U Ura Urazil CHEBI:17568 uracil Beilstein:606623 Beilstein CAS:66-22-8 ChemIDplus CAS:66-22-8 KEGG COMPOUND CAS:66-22-8 NIST Chemistry WebBook Gmelin:2896 Gmelin PMID:11279060 Europe PMC PMID:12855717 Europe PMC PMID:15274295 Europe PMC PMID:16834123 Europe PMC PMID:17439666 Europe PMC PMID:18533995 Europe PMC PMID:18815805 Europe PMC PMID:19175333 Europe PMC PMID:22020693 Europe PMC PMID:22074393 Europe PMC PMID:22120518 Europe PMC PMID:22171528 Europe PMC PMID:22237209 Europe PMC PMID:22299724 Europe PMC PMID:22356544 Europe PMC PMID:22447672 Europe PMC PMID:22483865 Europe PMC PMID:22567906 Europe PMC PMID:22685418 Europe PMC PMID:3654008 Europe PMC Reaxys:606623 Reaxys URACIL PDBeChem Uracil KEGG_COMPOUND pyrimidine-2,4(1H,3H)-dione IUPAC uracil UniProt 2,4(1H,3H)-pyrimidinedione NIST_Chemistry_WebBook 2,4-Dioxopyrimidine HMDB 2,4-Pyrimidinedione HMDB U ChEBI Ura CBN Urazil ChEBI The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. 0 C7H8 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N 92.13842 92.06260 Cc1ccccc1 CHEBI:15248 CHEBI:27022 CHEBI:44023 CHEBI:9624 Beilstein:635760 CAS:108-88-3 DrugBank:DB01900 Gmelin:2456 KEGG:C01455 PDBeChem:MBN PMID:11182169 PMID:11314682 PMID:11846266 PMID:11991009 PMID:12062755 PMID:12213539 PMID:12237258 PMID:12784113 PMID:12876426 PMID:14512097 PMID:14559343 PMID:14605898 PMID:15015825 PMID:15019953 PMID:15119846 PMID:15193425 PMID:15542760 PMID:15567510 PMID:15695158 PMID:15796064 PMID:16316648 PMID:16348226 PMID:16601996 PMID:17145141 PMID:17175136 PMID:17497535 PMID:17725881 PMID:18397809 PMID:18832024 PMID:19261054 PMID:19384711 PMID:19429395 PMID:19635754 PMID:19765629 PMID:19825861 PMID:19928203 PMID:19969016 PMID:20347282 PMID:20837561 PMID:21430649 PMID:21655021 PMID:21731073 PMID:21802510 PMID:21840036 Reaxys:635760 UM-BBD_compID:c0114 Wikipedia:Toluene TOLUENE Toluene toluene chebi_ontology Toluen Toluol methylbenzene phenylmethane CHEBI:17578 toluene PMID:12237258 Europe PMC PMID:12784113 Europe PMC PMID:12876426 Europe PMC PMID:14512097 Europe PMC PMID:14559343 Europe PMC PMID:14605898 Europe PMC PMID:15015825 Europe PMC PMID:15019953 Europe PMC PMID:15119846 Europe PMC PMID:15193425 Europe PMC PMID:15542760 Europe PMC PMID:15567510 Europe PMC PMID:15695158 Europe PMC PMID:15796064 Europe PMC PMID:16316648 Europe PMC PMID:16348226 Europe PMC PMID:16601996 Europe PMC PMID:17145141 Europe PMC PMID:17175136 Europe PMC PMID:17497535 Europe PMC PMID:17725881 Europe PMC PMID:18397809 Europe PMC PMID:18832024 Europe PMC PMID:19261054 Europe PMC PMID:19384711 Europe PMC PMID:19429395 Europe PMC PMID:19635754 Europe PMC PMID:19765629 Europe PMC PMID:19825861 Europe PMC PMID:19928203 Europe PMC PMID:19969016 Europe PMC PMID:20347282 Europe PMC PMID:20837561 Europe PMC PMID:21430649 Europe PMC PMID:21655021 Europe PMC PMID:21731073 Europe PMC PMID:21802510 Europe PMC PMID:21840036 Europe PMC Reaxys:635760 Reaxys UM-BBD_compID:c0114 UM-BBD TOLUENE PDBeChem Toluene KEGG_COMPOUND toluene ChEBI toluene IUPAC toluene UniProt Toluen NIST_Chemistry_WebBook Toluol NIST_Chemistry_WebBook methylbenzene PDBeChem phenylmethane ChemIDplus Beilstein:635760 Beilstein CAS:108-88-3 ChemIDplus CAS:108-88-3 KEGG COMPOUND CAS:108-88-3 NIST Chemistry WebBook Gmelin:2456 Gmelin PMID:11182169 Europe PMC PMID:11314682 Europe PMC PMID:11846266 Europe PMC PMID:11991009 Europe PMC PMID:12062755 Europe PMC PMID:12213539 Europe PMC A straight chain alkane composed of 8 carbon atoms. 0 C8H18 InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 TVMXDCGIABBOFY-UHFFFAOYSA-N 114.22852 114.14085 CCCCCCCC CHEBI:14680 CHEBI:25465 CHEBI:25645 CHEBI:44621 CHEBI:7723 Beilstein:1696875 CAS:111-65-9 DrugBank:DB02440 Gmelin:82412 HMDB:HMDB0001485 KEGG:C01387 LIPID_MAPS_instance:LMFA11000002 MetaCyc:CPD-148 PDBeChem:OCT PMID:11255151 PMID:24354334 Reaxys:1696875 UM-BBD_compID:c0044 Wikipedia:Octane Octane octane chebi_ontology CH3-[CH2]6-CH3 N-OCTANE Oktan n-Octane n-Oktan CHEBI:17590 octane Beilstein:1696875 Beilstein CAS:111-65-9 ChemIDplus CAS:111-65-9 KEGG COMPOUND CAS:111-65-9 NIST Chemistry WebBook Gmelin:82412 Gmelin LIPID_MAPS_instance:LMFA11000002 LIPID MAPS PMID:11255151 Europe PMC PMID:24354334 Europe PMC Reaxys:1696875 Reaxys UM-BBD_compID:c0044 UM-BBD Octane KEGG_COMPOUND octane IUPAC octane UniProt CH3-[CH2]6-CH3 IUPAC N-OCTANE PDBeChem Oktan NIST_Chemistry_WebBook n-Octane KEGG_COMPOUND n-Oktan ChEBI A benzenediol comprising benzene core carrying two hydroxy substituents para to each other. 0 C6H6O2 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N 110.11064 110.03678 Oc1ccc(O)cc1 CHEBI:14416 CHEBI:24645 CHEBI:5793 Beilstein:605970 CAS:123-31-9 Drug_Central:3282 Gmelin:2742 HMDB:HMDB0002434 KEGG:C00530 KEGG:C15603 KEGG:D00073 KNApSAcK:C00002656 MetaCyc:HYDROQUINONE PMID:11170505 PMID:12213471 PMID:1395635 PMID:15618234 PMID:15894107 PMID:1899343 PMID:19148301 PMID:24407054 PMID:24858384 PMID:25586344 PPDB:1503 Reaxys:605970 UM-BBD_compID:c0091 Wikipedia:Hydroquinone Hydroquinone benzene-1,4-diol hydroquinone chebi_ontology 1,4-Benzenediol 1,4-Dihydroxybenzene 4-Hydroxyphenol Benzene-1,4-diol Eldoquin Quinol p-Benzenediol p-Hydroquinone p-hydroxyphenol CHEBI:17594 hydroquinone Beilstein:605970 Beilstein CAS:123-31-9 ChemIDplus CAS:123-31-9 KEGG COMPOUND CAS:123-31-9 NIST Chemistry WebBook Drug_Central:3282 DrugCentral Gmelin:2742 Gmelin PMID:11170505 Europe PMC PMID:12213471 Europe PMC PMID:1395635 Europe PMC PMID:15618234 Europe PMC PMID:15894107 Europe PMC PMID:1899343 Europe PMC PMID:19148301 Europe PMC PMID:24407054 Europe PMC PMID:24858384 Europe PMC PMID:25586344 Europe PMC Reaxys:605970 Reaxys UM-BBD_compID:c0091 UM-BBD Hydroquinone KEGG_COMPOUND benzene-1,4-diol IUPAC hydroquinone UniProt 1,4-Benzenediol KEGG_COMPOUND 1,4-Dihydroxybenzene KEGG_COMPOUND 4-Hydroxyphenol KEGG_COMPOUND Benzene-1,4-diol KEGG_COMPOUND Eldoquin ChemIDplus Quinol KEGG_COMPOUND p-Benzenediol KEGG_COMPOUND p-Hydroquinone KEGG_COMPOUND p-hydroxyphenol NIST_Chemistry_WebBook 0 C6H6O2 110.111 110.03678 CHEBI:13878 CHEBI:3027 CAS:12385-08-9 KEGG:C01785 Benzenediol benzenediol chebi_ontology dihydroxybenzene CHEBI:17701 benzenediol CAS:12385-08-9 ChemIDplus CAS:12385-08-9 KEGG COMPOUND Benzenediol KEGG_COMPOUND benzenediol IUPAC dihydroxybenzene ChEBI A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms. 0 ClH HCl InChI=1S/ClH/h1H VEXZGXHMUGYJMC-UHFFFAOYSA-N 36.46064 35.97668 Cl[H] CHEBI:13364 CHEBI:24635 CHEBI:5590 CAS:7647-01-0 Drug_Central:4568 Gmelin:322 HMDB:HMDB0002306 KEGG:C01327 KEGG:D02057 MetaCyc:HCL PMID:15823700 PMID:17492841 PMID:22804993 Reaxys:1098214 Wikipedia:HCl Wikipedia:Hydrochloric_acid Hydrogen chloride chlorane chloridohydrogen hydrogen chloride chebi_ontology Chlorwasserstoff HCl Hydrochloride Hydrogenchlorid Wasserstoffchlorid [HCl] chlorure d'hydrogene cloruro de hidrogeno hydrochloric acid CHEBI:17883 hydrogen chloride CAS:7647-01-0 ChemIDplus CAS:7647-01-0 KEGG COMPOUND CAS:7647-01-0 NIST Chemistry WebBook Drug_Central:4568 DrugCentral Gmelin:322 Gmelin PMID:15823700 Europe PMC PMID:17492841 Europe PMC PMID:22804993 Europe PMC Reaxys:1098214 Reaxys Hydrogen chloride KEGG_COMPOUND chlorane IUPAC chloridohydrogen IUPAC hydrogen chloride IUPAC Chlorwasserstoff ChEBI HCl KEGG_COMPOUND Hydrochloride KEGG_COMPOUND Hydrogenchlorid ChEBI Wasserstoffchlorid ChEBI [HCl] IUPAC chlorure d'hydrogene ChEBI cloruro de hidrogeno ChEBI hydrochloric acid ChemIDplus A molecular entity that can transfer ("donate") an electron, a pair of electrons, an atom or a group to another molecular entity. CHEBI:14202 CHEBI:4697 KEGG:C01351 Donor chebi_ontology Donator donneur CHEBI:17891 donor Donor KEGG_COMPOUND Donator ChEBI donneur ChEBI A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) JOYRKODLDBILNP-UHFFFAOYSA-N 89.09322 89.04768 CCOC(N)=O CHEBI:15295 CHEBI:27225 CHEBI:9892 CAS:51-79-6 DrugBank:DB04827 HMDB:HMDB0031219 KEGG:C01537 LINCS:LSM-37020 PMID:15790490 PMID:24386880 Reaxys:635810 Wikipedia:Ethyl_carbamate Urethane ethyl carbamate urethane FlyBase miscellaneous CV chebi_ontology Ethyl carbamate carbamic acid ethyl ester CHEBI:17967 urethane CAS:51-79-6 KEGG COMPOUND PMID:15790490 Europe PMC PMID:24386880 Europe PMC Reaxys:635810 Reaxys Urethane KEGG_COMPOUND ethyl carbamate IUPAC urethane UniProt Ethyl carbamate KEGG_COMPOUND carbamic acid ethyl ester ChEBI A halide anion formed when chlorine picks up an electron to form an an anion. -1 Cl InChI=1S/ClH/h1H/p-1 VEXZGXHMUGYJMC-UHFFFAOYSA-M 35.45270 34.96940 [Cl-] CHEBI:13291 CHEBI:13970 CHEBI:3616 CHEBI:3731 CHEBI:48804 Beilstein:3587171 CAS:16887-00-6 Gmelin:14910 KEGG:C00115 KEGG:C00698 PDBeChem:CL UM-BBD_compID:c0884 Chloride chloride chloride(1-) chebi_ontology CHLORIDE ION Chloride ion Chloride(1-) Chlorine anion Cl(-) Cl- CHEBI:17996 chloride Beilstein:3587171 Beilstein CAS:16887-00-6 ChemIDplus CAS:16887-00-6 KEGG COMPOUND CAS:16887-00-6 NIST Chemistry WebBook Gmelin:14910 Gmelin UM-BBD_compID:c0884 UM-BBD Chloride KEGG_COMPOUND chloride IUPAC chloride UniProt chloride(1-) IUPAC CHLORIDE ION PDBeChem Chloride ion KEGG_COMPOUND Chloride(1-) ChemIDplus Chlorine anion NIST_Chemistry_WebBook Cl(-) IUPAC Cl- KEGG_COMPOUND 'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids. CHEBI:14517 CHEBI:25054 CHEBI:6486 KEGG:C01356 Lipid lipids chebi_ontology CHEBI:18059 lipid Lipid KEGG_COMPOUND lipids IUPAC 0 HX 1.008 1.00783 [F,Cl,Br,I] CHEBI:13368 CHEBI:37140 CHEBI:5599 hydrogen halide hydrogen halides chebi_ontology HX hydrogen halides CHEBI:18140 hydrogen halide hydrogen halide IUPAC hydrogen halides IUPAC HX UniProt hydrogen halides ChEBI An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. 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) WHUUTDBJXJRKMK-UHFFFAOYSA-N 147.12930 147.05316 NC(CCC(O)=O)C(O)=O CHEBI:24314 CHEBI:5431 Beilstein:1723799 CAS:617-65-2 Gmelin:101971 KEGG:C00302 KEGG:D04341 KNApSAcK:C00001358 KNApSAcK:C00019577 PMID:15739367 PMID:17190852 PMID:24616376 PMID:24984001 Reaxys:1723799 Wikipedia:Glutamic_acid 2-aminopentanedioic acid Glutamic acid glutamic acid chebi_ontology 2-Aminoglutaric acid DL-Glutamic acid DL-Glutaminic acid E Glu Glutamate Glutaminic acid Glutaminsaeure CHEBI:18237 glutamic acid Beilstein:1723799 Beilstein CAS:617-65-2 ChemIDplus CAS:617-65-2 KEGG COMPOUND CAS:617-65-2 NIST Chemistry WebBook Gmelin:101971 Gmelin PMID:15739367 Europe PMC PMID:17190852 Europe PMC PMID:24616376 Europe PMC PMID:24984001 Europe PMC Reaxys:1723799 Reaxys 2-aminopentanedioic acid IUPAC Glutamic acid KEGG_COMPOUND glutamic acid IUPAC 2-Aminoglutaric acid KEGG_COMPOUND DL-Glutamic acid KEGG_DRUG DL-Glutaminic acid KEGG_COMPOUND E ChEBI Glu ChEBI Glutamate KEGG_COMPOUND Glutaminic acid KEGG_COMPOUND Glutaminsaeure ChEBI Any nucleoside where the sugar component is D-ribose. 0 C5H9O4R 133.123 133.05008 OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O CHEBI:13014 CHEBI:13015 CHEBI:13685 CHEBI:21085 CHEBI:26560 CHEBI:4240 CHEBI:8844 KEGG:C00911 Ribonucleoside chebi_ontology a ribonucleoside ribonucleosides CHEBI:18254 ribonucleoside Ribonucleoside KEGG_COMPOUND a ribonucleoside UniProt ribonucleosides ChEBI That part of DNA or RNA that may be involved in pairing. CHEBI:13873 CHEBI:25598 CHEBI:2995 KEGG:C00701 Wikipedia:Nucleobase chebi_ontology Base nucleobases CHEBI:18282 nucleobase Base KEGG_COMPOUND nucleobases ChEBI An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. 0 CH3R 15.035 15.02348 C[*] CHEBI:13435 CHEBI:22317 CHEBI:2576 KEGG:C01371 Alkane alkane alkanes chebi_ontology Alkan RH alcane alcanes alcano alcanos an alkane CHEBI:18310 alkane Alkane KEGG_COMPOUND alkane IUPAC alkanes IUPAC Alkan ChEBI RH KEGG_COMPOUND alcane IUPAC alcanes IUPAC alcano IUPAC alcanos IUPAC an alkane UniProt A phosphate ion that is the conjugate base of hydrogenphosphate. -3 O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 NBIIXXVUZAFLBC-UHFFFAOYSA-K 94.97136 94.95507 [O-]P([O-])([O-])=O CHEBI:14791 CHEBI:45024 CHEBI:7793 Beilstein:3903772 CAS:14265-44-2 Gmelin:1997 KEGG:C00009 PDBeChem:PO4 Reaxys:3903772 phosphate tetraoxidophosphate(3-) tetraoxophosphate(3-) tetraoxophosphate(V) chebi_ontology Orthophosphate PHOSPHATE ION PO4(3-) Phosphate [PO4](3-) CHEBI:18367 phosphate(3-) Beilstein:3903772 Beilstein CAS:14265-44-2 ChemIDplus CAS:14265-44-2 KEGG COMPOUND Gmelin:1997 Gmelin PDBeChem:PO4 ChEBI Reaxys:3903772 Reaxys phosphate IUPAC tetraoxidophosphate(3-) IUPAC tetraoxophosphate(3-) IUPAC tetraoxophosphate(V) IUPAC Orthophosphate KEGG_COMPOUND PHOSPHATE ION PDBeChem PO4(3-) IUPAC Phosphate KEGG_COMPOUND [PO4](3-) IUPAC 0 C10H9NO4S InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) RXCMFQDTWCCLBL-UHFFFAOYSA-N 239.24880 239.02523 Nc1c(O)cc(c2ccccc12)S(O)(=O)=O Beilstein:2697469 CAS:116-63-2 Gmelin:241697 4-amino-3-hydroxynaphthalene-1-sulfonic acid FlyBase miscellaneous CV chebi_ontology 1-amino-2-naphthol-4-sulfonic acid 1-amino-4-sulfo-2-naphthol 4-amino-3-hydroxynaphthalene-1-sulphonic acid CHEBI:19024 4-amino-3-hydroxynaphthalene-1-sulfonic acid Beilstein:2697469 Beilstein CAS:116-63-2 ChemIDplus CAS:116-63-2 NIST Chemistry WebBook Gmelin:241697 Gmelin 4-amino-3-hydroxynaphthalene-1-sulfonic acid IUPAC 1-amino-2-naphthol-4-sulfonic acid ChemIDplus 1-amino-4-sulfo-2-naphthol ChemIDplus 4-amino-3-hydroxynaphthalene-1-sulphonic acid ChemIDplus A haloalkane that is bromoethane substituted by chlorine at position 2. 0 C2H4BrCl InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 IBYHHJPAARCAIE-UHFFFAOYSA-N 143.40986 141.91849 ClCCBr Beilstein:605265 CAS:107-04-0 Gmelin:984479 PMID:6357525 PMID:8200089 Reaxys:605265 1-bromo-2-chloroethane FlyBase miscellaneous CV chebi_ontology 1,2-bromochloroethane 1,2-chlorobromoethane 2-bromo-1-chloroethane 2-bromoethyl chloride 2-chloroethyl bromide beta-chloroethyl bromide ethylene chlorobromide CHEBI:19032 1-bromo-2-chloroethane Beilstein:605265 Beilstein CAS:107-04-0 ChemIDplus CAS:107-04-0 NIST Chemistry WebBook Gmelin:984479 Gmelin PMID:6357525 Europe PMC PMID:8200089 Europe PMC Reaxys:605265 Reaxys 1-bromo-2-chloroethane IUPAC 1,2-bromochloroethane NIST_Chemistry_WebBook 1,2-chlorobromoethane ChemIDplus 2-bromo-1-chloroethane ChemIDplus 2-bromoethyl chloride NIST_Chemistry_WebBook 2-chloroethyl bromide NIST_Chemistry_WebBook beta-chloroethyl bromide NIST_Chemistry_WebBook ethylene chlorobromide ChemIDplus A member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. 0 C10H10N2O2 InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2 RCWJMKCTHJPXJV-UHFFFAOYSA-N 190.19868 190.07423 O=C1C=C(N2CC2)C(=O)C=C1N1CC1 Beilstein:169182 CAS:526-62-5 PMID:10373575 PMID:10978162 PMID:11211879 PMID:13415397 PMID:17094478 PMID:1751490 PMID:8137269 PMID:8461296 PMID:9690517 Reaxys:169182 2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione FlyBase miscellaneous CV chebi_ontology 2,5,-bis(ethyleneimine)-1,4-benzoquinone 2,5,-bisethylene-imine-1,4-benzoquinone 2,5-Bisaethyleniminobenzochinon-1,4 2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione 2,5-bis(1-aziridinyl)-p-benzoquinone 2,5-bis(1-aziridynyl)benzoquinone 2,5-bis(aziridino)-1,4-benzoquinone 2,5-bis(aziridino)benzoquinone 2,5-bis(ethyleneimino)-1,4-benzoquinone 2,5-bis-ethyleniminobenzoquinone 2,5-bisethyleneiminebenzoquinone 2,5-di(ethyleneimino)-1,4-benzoquinone 2,5-diaziridinyl-1,4-benzoquinone 3,6-diaziridinyl-1,4-benzoquinone DZQ TW 13 ethylenimine quinone CHEBI:19363 2,5-bis(aziridin-1-yl)-1,4-benzoquinone Beilstein:169182 Beilstein CAS:526-62-5 ChemIDplus PMID:10373575 Europe PMC PMID:10978162 Europe PMC PMID:11211879 Europe PMC PMID:13415397 Europe PMC PMID:17094478 Europe PMC PMID:1751490 Europe PMC PMID:8137269 Europe PMC PMID:8461296 Europe PMC PMID:9690517 Europe PMC Reaxys:169182 Reaxys 2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione IUPAC 2,5,-bis(ethyleneimine)-1,4-benzoquinone ChEBI 2,5,-bisethylene-imine-1,4-benzoquinone ChEBI 2,5-Bisaethyleniminobenzochinon-1,4 ChEBI 2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione ChemIDplus 2,5-bis(1-aziridinyl)-p-benzoquinone ChemIDplus 2,5-bis(1-aziridynyl)benzoquinone ChemIDplus 2,5-bis(aziridino)-1,4-benzoquinone ChemIDplus 2,5-bis(aziridino)benzoquinone ChemIDplus 2,5-bis(ethyleneimino)-1,4-benzoquinone ChemIDplus 2,5-bis-ethyleniminobenzoquinone ChemIDplus 2,5-bisethyleneiminebenzoquinone ChemIDplus 2,5-di(ethyleneimino)-1,4-benzoquinone ChemIDplus 2,5-diaziridinyl-1,4-benzoquinone ChemIDplus 3,6-diaziridinyl-1,4-benzoquinone ChEBI DZQ ChEBI TW 13 ChemIDplus ethylenimine quinone ChemIDplus FlyBase miscellaneous CV chebi_ontology CHEBI:19508 2-chloroethyl methanesulfonate FlyBase miscellaneous CV chebi_ontology CHEBI:19579 2-fluoroethyl methanesulfonate A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. 0 C4H3BrN2O2 InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) LQLQRFGHAALLLE-UHFFFAOYSA-N 190.98300 189.93779 Brc1c[nH]c(=O)[nH]c1=O Beilstein:127176 CAS:51-20-7 Gmelin:486432 PMID:14522043 PMID:28166217 PMID:28320905 PMID:3950402 5-bromopyrimidine-2,4(1H,3H)-dione FlyBase miscellaneous CV chebi_ontology 1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione 5-BU 5-BrU 5-bromo-2,4(1H,3H)-pyrimidinedione bromouracil CHEBI:20552 5-bromouracil Beilstein:127176 Beilstein CAS:51-20-7 ChemIDplus CAS:51-20-7 NIST Chemistry WebBook Gmelin:486432 Gmelin PMID:14522043 Europe PMC PMID:28166217 Europe PMC PMID:28320905 Europe PMC PMID:3950402 Europe PMC 5-bromopyrimidine-2,4(1H,3H)-dione IUPAC 1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione NIST_Chemistry_WebBook 5-BU ChemIDplus 5-BrU ChemIDplus 5-bromo-2,4(1H,3H)-pyrimidinedione NIST_Chemistry_WebBook bromouracil ChemIDplus A uridine having a bromo substituent at the 5-position. 0 C9H11BrN2O6 InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 AGFIRQJZCNVMCW-UAKXSSHOSA-N 323.09752 321.98005 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O Beilstein:33664 CAS:957-75-5 Gmelin:723432 PMID:3950402 5-bromouridine FlyBase miscellaneous CV chebi_ontology 1-beta-ribofuranosyl-5-bromo-uracil 5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione BrU CHEBI:20553 5-bromouridine Beilstein:33664 Beilstein CAS:957-75-5 ChemIDplus Gmelin:723432 Gmelin PMID:3950402 Europe PMC 5-bromouridine ChEBI 5-bromouridine IUPAC 1-beta-ribofuranosyl-5-bromo-uracil ChemIDplus 5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione ChEBI BrU ChEBI Any aminopurine having the amino substituent at the 2-position. 2-aminopurines chebi_ontology CHEBI:20702 2-aminopurines 2-aminopurines ChEBI A member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. 0 C20H15Br InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3 IBWBDNBSIFGSLW-UHFFFAOYSA-N 335.23710 334.03571 Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12 Beilstein:2056479 CAS:16238-56-5 PMID:10838135 PMID:3114533 PMID:8625451 Reaxys:2056479 7-(bromomethyl)-12-methyltetraphene FlyBase miscellaneous CV chebi_ontology 7-BrMe-12-MeBA 7-bromomethyl-12-methylbenz[a]anthracene 7-bromomethyl-12-methylbenzanthracene CHEBI:20787 7-bromomethyl-12-methyltetraphene Beilstein:2056479 Beilstein CAS:16238-56-5 ChemIDplus PMID:10838135 Europe PMC PMID:3114533 Europe PMC PMID:8625451 Europe PMC Reaxys:2056479 Reaxys 7-(bromomethyl)-12-methyltetraphene IUPAC 7-BrMe-12-MeBA ChEBI 7-bromomethyl-12-methylbenz[a]anthracene ChemIDplus 7-bromomethyl-12-methylbenzanthracene ChemIDplus 0 C21H27Cl4N3O InChI=1S/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H PWGOWIIEVDAYTC-UHFFFAOYSA-N 479.26950 477.09082 Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 CAS:146-59-8 N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride FlyBase miscellaneous CV chebi_ontology ICR 170 N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride acridine mustard CHEBI:21183 ICR-170 CAS:146-59-8 ChemIDplus N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride IUPAC ICR 170 ChemIDplus N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride ChemIDplus acridine mustard ChemIDplus 0 C30H31ClN6 InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1 XXACTDWGHQXLGW-UHFFFAOYSA-M 511.06028 510.22987 [Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\N=N\c1ccc(cc1)N(C)C Beilstein:9748061 CAS:2869-83-2 Patent:US2882209 3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride FlyBase miscellaneous CV chebi_ontology 3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride 3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride Janus Green B Janus Green V CHEBI:21184 Janus Green B chloride Beilstein:9748061 Beilstein CAS:2869-83-2 ChemIDplus 3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride IUPAC 3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride ChemIDplus 3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride ChemIDplus Janus Green B ChemIDplus Janus Green V ChemIDplus Any N-acylamino acid having L-configuration. chebi_ontology CHEBI:21644 N-acyl-L-amino acid A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond. glycosylamine chebi_ontology N-glycoside N-glycosides N-glycosyl compounds glycosylamines CHEBI:21731 N-glycosyl compound glycosylamine IUPAC N-glycoside ChEBI N-glycosides ChEBI N-glycosyl compounds ChEBI glycosylamines IUPAC An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position 0 C2H5N5O3 InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4) VZUNGTLZRAYYDE-UHFFFAOYSA-N 147.09280 147.03924 CN(N=O)C(=N)N[N+]([O-])=O CHEBI:34872 Beilstein:1779490 CAS:70-25-7 KEGG:C14592 1-methyl-3-nitro-1-nitrosoguanidine N-Methyl-N'-nitro-N-nitrosoguanidine FlyBase miscellaneous CV chebi_ontology 1-Methyl-1-nitroso-3-nitroguanidine 1-Methyl-3-nitro-1-nitrosoguanidine 1-Nitroso-3-nitro-1-methylguanidine MNG MNNG Methylnitronitrosoguanidine N'-Nitro-N-nitroso-N-methylguanidine N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide N-Methyl-N-nitroso-N'-nitroguanidine N-Methyl-N-nitrosonitroguanidin N-Nitroso-N-methyl-N'-nitroguanidine CHEBI:21759 N-methyl-N'-nitro-N-nitrosoguanidine Beilstein:1779490 Beilstein CAS:70-25-7 ChemIDplus CAS:70-25-7 KEGG COMPOUND CAS:70-25-7 NIST Chemistry WebBook 1-methyl-3-nitro-1-nitrosoguanidine IUPAC N-Methyl-N'-nitro-N-nitrosoguanidine KEGG_COMPOUND 1-Methyl-1-nitroso-3-nitroguanidine ChemIDplus 1-Methyl-3-nitro-1-nitrosoguanidine KEGG_COMPOUND 1-Nitroso-3-nitro-1-methylguanidine ChemIDplus MNG ChemIDplus MNNG ChemIDplus MNNG KEGG_COMPOUND Methylnitronitrosoguanidine KEGG_COMPOUND N'-Nitro-N-nitroso-N-methylguanidine ChemIDplus N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide NIST_Chemistry_WebBook N-Methyl-N-nitroso-N'-nitroguanidine ChEBI N-Methyl-N-nitroso-N'-nitroguanidine ChemIDplus N-Methyl-N-nitrosonitroguanidin ChEBI N-Nitroso-N-methyl-N'-nitroguanidine ChemIDplus FlyBase miscellaneous CV chebi_ontology CHEBI:22025 S-2-chloroethylcysteine An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H). CHEBI:35813 sulfoxide chebi_ontology S-oxides sulfoxides CHEBI:22063 sulfoxide sulfoxide ChEBI S-oxides ChEBI sulfoxides ChEBI Compounds with the general formula RNHC(=O)CH3. chebi_ontology CHEBI:22160 acetamides chebi_ontology CHEBI:22213 acridines An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids. acyl group alkanoyl chebi_ontology acyl groups alkanoyl group groupe acyle CHEBI:22221 acyl group acyl group IUPAC alkanoyl IUPAC acyl groups ChEBI alkanoyl group ChEBI groupe acyle IUPAC alkali metals chebi_ontology Alkalimetall Alkalimetalle alkali metal metal alcalin metal alcalino metales alcalinos metaux alcalins CHEBI:22314 alkali metal atom alkali metals IUPAC Alkalimetall ChEBI Alkalimetalle ChEBI alkali metal ChEBI metal alcalin ChEBI metal alcalino ChEBI metales alcalinos ChEBI metaux alcalins ChEBI Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids. Wikipedia:Alkaloid Alkaloid alkaloids chebi_ontology Alkaloide alcaloide alcaloides CHEBI:22315 alkaloid Alkaloid ChEBI alkaloids IUPAC Alkaloide ChEBI alcaloide ChEBI alcaloides ChEBI A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom. alkyl group alkyl groups chebi_ontology groupe alkyle grupo alquilo grupos alquilo CHEBI:22323 alkyl group alkyl group IUPAC alkyl groups IUPAC groupe alkyle IUPAC grupo alquilo IUPAC grupos alquilo IUPAC chebi_ontology aliphatic thioether aliphatic thioethers CHEBI:22327 aliphatic sulfide aliphatic thioether ChEBI aliphatic thioethers ChEBI Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases. chebi_ontology CHEBI:22333 alkylating agent chebi_ontology aminobenzoates CHEBI:22494 aminobenzoate aminobenzoates ChEBI 0 C19H20N8O5 InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 TVZGACDUOSZQKY-LBPRGKRZSA-N 440.41302 440.15567 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Beilstein:69045 CAS:54-62-6 Drug_Central:21 PMID:18789931 4-aminofolic acid N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid FlyBase miscellaneous CV chebi_ontology 4-amino-PGA 4-aminopteroylglutamic acid N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid aminopterin CHEBI:22526 4-aminofolic acid Beilstein:69045 Beilstein CAS:54-62-6 ChemIDplus Drug_Central:21 DrugCentral PMID:18789931 Europe PMC 4-aminofolic acid ChemIDplus N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid IUPAC 4-amino-PGA ChemIDplus 4-aminopteroylglutamic acid ChemIDplus N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid ChemIDplus aminopterin ChemIDplus Any purine having at least one amino substituent. chebi_ontology aminopurines CHEBI:22527 aminopurine aminopurines ChEBI A monoatomic or polyatomic species having one or more elementary charges of the electron. Anion anion chebi_ontology Anionen aniones anions CHEBI:22563 anion Anion ChEBI anion ChEBI anion IUPAC Anionen ChEBI aniones ChEBI anions IUPAC A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. chebi_ontology antioxidants antioxydant antoxidant CHEBI:22586 antioxidant antioxidants ChEBI antioxydant ChEBI antoxidant ChEBI chebi_ontology CHEBI:22681 aziridines A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base). KEGG:C00701 Base base chebi_ontology Base1 Base2 Basen Nucleobase bases CHEBI:22695 base Base ChEBI base ChEBI base IUPAC Base1 KEGG_COMPOUND Base2 KEGG_COMPOUND Basen ChEBI Nucleobase KEGG_COMPOUND bases ChEBI Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives. chebi_ontology CHEBI:22712 benzenes chebi_ontology arenesulfonates CHEBI:22713 arenesulfonate oxoanion arenesulfonates ChEBI A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid. chebi_ontology benzoate anion CHEBI:22718 benzoates benzoate anion ChEBI Wikipedia:Benzopyran chebi_ontology benzopyrans CHEBI:22727 benzopyran benzopyrans ChEBI Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives. chebi_ontology CHEBI:22729 benzoquinones 0 C7H7 91.13048 91.05478 benzyl chebi_ontology Bn C6H5-CH2- phenylalanine side-chain phenylmethyl CHEBI:22744 benzyl group benzyl IUPAC Bn ChEBI C6H5-CH2- IUPAC phenylalanine side-chain ChEBI phenylmethyl IUPAC -3 BO3 InChI=1S/BO3/c2-1(3)4/q-3 BTBUEUYNUDRHOZ-UHFFFAOYSA-N 58.80920 58.99569 [O-]B([O-])[O-] Gmelin:164057 borate trioxidoborate(3-) chebi_ontology (BO3)3- BO3(3-) [BO3](3-) borate ion trioxoborate(3-) ion trioxoborate(III) anion CHEBI:22908 borate Gmelin:164057 Gmelin borate IUPAC trioxidoborate(3-) IUPAC (BO3)3- ChEBI BO3(3-) IUPAC [BO3](3-) IUPAC borate ion ChEBI trioxoborate(3-) ion ChEBI trioxoborate(III) anion ChEBI Any inorganic anion that is formally derived from boric acid. The term includes polymeric anions containing chains of BO3 structural units sharing one oxygen atom (e.g. di-, tri-, and tetraborates) as well as chains or rings sharing two oxygen atoms (e.g. metaborates). Wikipedia:Borate borate ion chebi_ontology borate anions borate ions CHEBI:22909 borate ion borate ion ChEBI borate anions ChEBI borate ions ChEBI boron molecular entity chebi_ontology boron compounds boron molecular entities CHEBI:22916 boron molecular entity boron molecular entity ChEBI boron compounds ChEBI boron molecular entities ChEBI A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom. chebi_ontology brominated hydrocarbons bromohydrocarbons CHEBI:22926 bromohydrocarbon brominated hydrocarbons ChEBI bromohydrocarbons ChEBI 0 Br InChI=1S/Br WKBOTKDWSSQWDR-UHFFFAOYSA-N 79.90400 78.91834 [Br] WebElements:Br bromine chebi_ontology 35Br Br Brom brome bromine bromo bromum CHEBI:22927 bromine atom bromine IUPAC 35Br IUPAC Br ChEBI Brom ChEBI brome ChEBI bromine ChEBI bromo ChEBI bromum ChEBI bromine molecular entity chebi_ontology bromine compounds bromine molecular entities CHEBI:22928 bromine molecular entity bromine molecular entity ChEBI bromine compounds ChEBI bromine molecular entities ChEBI Any haloalkane that consists of an alkane substituted by at least one bromine atom. chebi_ontology alkyl bromide alkyl bromides bromoalkanes CHEBI:22929 bromoalkane alkyl bromide ChEBI alkyl bromides ChEBI bromoalkanes ChEBI A diol that is a butanediol or a derivative of a butanediol. chebi_ontology CHEBI:22944 butanediols Any ester of carbamic acid or its N-substituted derivatives. Wikipedia:Carbamate chebi_ontology carbamate esters carbamates CHEBI:23003 carbamate ester carbamate esters ChEBI carbamates ChEBI The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid. 0 CH2NO 44.03272 44.01364 PMID:24168430 carbamoyl chebi_ontology -C(O)NH2 -CONH2 aminocarbonyl carbamyl carbamyl group carboxamide CHEBI:23004 carbamoyl group PMID:24168430 Europe PMC carbamoyl IUPAC -C(O)NH2 ChEBI -CONH2 IUPAC aminocarbonyl IUPAC carbamyl ChEBI carbamyl group ChEBI carboxamide IUPAC 0 CO 28.01010 27.99491 carbonyl carbonyl group chebi_ontology >C=O CHEBI:23019 carbonyl group carbonyl IUPAC carbonyl group ChEBI carbonyl group UniProt >C=O IUPAC A substance intended to sterilize any organism. Wikipedia:Chemosterilant chebi_ontology chemosterilants CHEBI:23092 chemosterilant chemosterilants ChEBI chebi_ontology chloride salts chlorides CHEBI:23114 chloride salt chloride salts ChEBI chlorides ChEBI 0 Cl InChI=1S/Cl ZAMOUSCENKQFHK-UHFFFAOYSA-N 35.45270 34.96885 [Cl] WebElements:Cl chlorine chebi_ontology 17Cl Chlor Cl chlore chlorine chlorum cloro CHEBI:23116 chlorine atom chlorine IUPAC 17Cl IUPAC Chlor ChEBI Cl IUPAC chlore ChEBI chlorine ChEBI chlorum ChEBI cloro ChEBI A halogen molecular entity containing one or more atoms of chlorine. chebi_ontology CHEBI:23117 chlorine molecular entity Any haloalkane that consists of an alkane substituted by at least one chloro group. chloroalkane chebi_ontology alkyl chloride alkyl chlorides chloroalkanes CHEBI:23128 chloroalkane chloroalkane ChEBI alkyl chloride ChEBI alkyl chlorides ChEBI chloroalkanes ChEBI chebi_ontology CHEBI:23239 chromopeptide An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group). Wikipedia:Cofactor_(biochemistry) cofactor cofactors chebi_ontology CHEBI:23357 cofactor cofactor IUPAC cofactors IUPAC An alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. 0 C22H25NO6 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) IAKHMKGGTNLKSZ-UHFFFAOYSA-N 399.43704 399.16819 COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC Beilstein:2228812 CAS:54192-66-4 DrugBank:DB01394 HMDB:HMDB0015466 LINCS:LSM-6449 PMID:10680067 PMID:24074178 PMID:7200520 PMID:9819133 Reaxys:2228812 N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide FlyBase miscellaneous CV chebi_ontology CHEBI:23359 colchicine Beilstein:2228812 Beilstein CAS:54192-66-4 NIST Chemistry WebBook PMID:10680067 Europe PMC PMID:24074178 Europe PMC PMID:7200520 Europe PMC PMID:9819133 Europe PMC Reaxys:2228812 Reaxys N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide IUPAC Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. molecular entity chebi_ontology entidad molecular entidades moleculares entite moleculaire molecular entities molekulare Entitaet CHEBI:23367 molecular entity molecular entity IUPAC entidad molecular IUPAC entidades moleculares IUPAC entite moleculaire IUPAC molecular entities IUPAC molekulare Entitaet ChEBI copper molecular entity chebi_ontology copper compounds copper molecular entities CHEBI:23377 copper molecular entity copper molecular entity ChEBI copper compounds ChEBI copper molecular entities ChEBI Cu 63.546 62.92960 copper cation chebi_ontology Cu cation copper cations CHEBI:23378 copper cation copper cation IUPAC Cu cation UniProt copper cations ChEBI A metal sulfate compound having copper(2+) as the metal ion. 0 CuO4S InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 ARUVKPQLZAKDPS-UHFFFAOYSA-L 159.60960 158.88133 [Cu++].[O-]S([O-])(=O)=O CAS:7758-98-7 Gmelin:8294 KEGG:C18713 PMID:10469300 PMID:29079364 PMID:8566016 PPDB:178 Wikipedia:Copper(II)_sulfate Copper(II) sulfate copper(2+) sulfate copper(II) sulfate FlyBase miscellaneous CV chebi_ontology CuSO4 Cupric sulfate copper sulfate cupric sulfate anhydrous CHEBI:23414 copper(II) sulfate CAS:7758-98-7 ChemIDplus CAS:7758-98-7 KEGG COMPOUND Gmelin:8294 Gmelin PMID:10469300 Europe PMC PMID:29079364 Europe PMC PMID:8566016 Europe PMC Copper(II) sulfate KEGG_COMPOUND copper(2+) sulfate IUPAC copper(II) sulfate IUPAC CuSO4 IUPAC Cupric sulfate ChemIDplus copper sulfate ChemIDplus cupric sulfate anhydrous ChemIDplus An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues. cysteine derivative chebi_ontology CHEBI:23509 cysteine derivative cysteine derivative ChEBI 0 C4H6O2 InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2 ZFIVKAOQEXOYFY-UHFFFAOYSA-N 86.08924 86.03678 C1OC1C1CO1 Beilstein:79831 CAS:1464-53-5 2,2'-bioxirane FlyBase miscellaneous CV chebi_ontology 1,1'-bi[ethylene oxide] 1,2:3,4-butadiene diepoxide 1,2:3,4-dianhydrothreitol 1,2:3,4-diepoxybutane 1,3-butadiene diepoxide Butadiendioxyd DEB bioxirane butadiene diepoxide butadiene dioxide butane diepoxide dioxybutadiene CHEBI:23704 diepoxybutane Beilstein:79831 Beilstein CAS:1464-53-5 ChemIDplus CAS:1464-53-5 NIST Chemistry WebBook 2,2'-bioxirane IUPAC 1,1'-bi[ethylene oxide] NIST_Chemistry_WebBook 1,2:3,4-butadiene diepoxide ChemIDplus 1,2:3,4-dianhydrothreitol NIST_Chemistry_WebBook 1,2:3,4-diepoxybutane ChemIDplus 1,3-butadiene diepoxide NIST_Chemistry_WebBook Butadiendioxyd ChemIDplus DEB NIST_Chemistry_WebBook bioxirane NIST_Chemistry_WebBook butadiene diepoxide NIST_Chemistry_WebBook butadiene dioxide NIST_Chemistry_WebBook butane diepoxide NIST_Chemistry_WebBook dioxybutadiene ChemIDplus 0 C8H14O2 InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2 LFKLPJRVSHJZPL-UHFFFAOYSA-N 142.19556 142.09938 C(CCC1CO1)CC1CO1 Beilstein:104873 CAS:2426-07-5 2,2'-butane-1,4-diyldioxirane FlyBase miscellaneous CV chebi_ontology 1,2,7,8-Diepoxyoctane 1,2-Epoxy-7,8-epoxyoctane 1,7-Octadiene diepoxide 2,2'-(1,4-Butanediyl)bisoxirane CHEBI:23705 1,2:7,8-diepoxyoctane Beilstein:104873 Beilstein CAS:2426-07-5 ChemIDplus CAS:2426-07-5 NIST Chemistry WebBook 2,2'-butane-1,4-diyldioxirane IUPAC 1,2,7,8-Diepoxyoctane ChemIDplus 1,2-Epoxy-7,8-epoxyoctane ChemIDplus 1,7-Octadiene diepoxide ChemIDplus 2,2'-(1,4-Butanediyl)bisoxirane ChemIDplus A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols. Wikipedia:Diol diols chebi_ontology CHEBI:23824 diol diols IUPAC Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances. chebi_ontology drugs medicine CHEBI:23888 drug drugs ChEBI medicine ChEBI chebi_ontology monoatomic anions CHEBI:23905 monoatomic anion monoatomic anions ChEBI chebi_ontology monoatomic cations CHEBI:23906 monoatomic cation monoatomic cations ChEBI A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. enzyme inhibitor chebi_ontology enzyme inhibitors inhibidor enzimatico inhibidores enzimaticos inhibiteur enzymatique inhibiteurs enzymatiques CHEBI:23924 enzyme inhibitor enzyme inhibitor IUPAC enzyme inhibitors ChEBI inhibidor enzimatico ChEBI inhibidores enzimaticos ChEBI inhibiteur enzymatique ChEBI inhibiteurs enzymatiques ChEBI A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. 0 C3H8O3S InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3 PLUBXMRUUVWRLT-UHFFFAOYSA-N 124.15900 124.01942 CCOS(C)(=O)=O CAS:62-50-0 KEGG:C19239 PMID:16039156 PMID:19797863 PMID:20102787 PMID:24475756 PMID:24524729 PMID:24531730 PMID:24728647 PMID:6936603 PMID:7285888 Reaxys:773969 Wikipedia:Ethyl_methanesulfonate FlyBase miscellaneous CV chebi_ontology EMS ethyl mesylate ethyl methanesulphonate methylsulfonic acid ethyl ester methylsulfonic acid, ethyl ester CHEBI:23994 ethyl methanesulfonate CAS:62-50-0 ChemIDplus CAS:62-50-0 KEGG COMPOUND CAS:62-50-0 NIST Chemistry WebBook PMID:16039156 Europe PMC PMID:19797863 Europe PMC PMID:20102787 Europe PMC PMID:24475756 Europe PMC PMID:24524729 Europe PMC PMID:24531730 Europe PMC PMID:24728647 Europe PMC PMID:6936603 Europe PMC PMID:7285888 Europe PMC Reaxys:773969 Reaxys EMS ChemIDplus ethyl mesylate ChemIDplus ethyl methanesulphonate ChemIDplus methylsulfonic acid ethyl ester ChemIDplus methylsulfonic acid, ethyl ester ChemIDplus A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. 0 C3H7N3O2 InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7) FUSGACRLAFQQRL-UHFFFAOYSA-N 117.10660 117.05383 CCN(N=O)C(N)=O Beilstein:1761174 CAS:759-73-9 KEGG:C19178 PMID:11732210 PMID:11853764 PMID:11880538 PMID:16423555 PMID:21861612 PMID:22012195 PMID:22238669 PMID:23551873 PMID:24175309 PMID:8603364 Reaxys:1761174 Wikipedia:ENU 1-ethyl-1-nitrosourea FlyBase miscellaneous CV chebi_ontology 1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine 1-Ethyl-1-nitrosourea Aethylnitroso-harnstoff ENU Ethyl nitrosourea N-Ethyl-N-nitroso carbamide N-Ethyl-N-nitroso-urea N-Ethylnitrosourea NEU CHEBI:23995 N-ethyl-N-nitrosourea Beilstein:1761174 Beilstein CAS:759-73-9 ChemIDplus CAS:759-73-9 KEGG COMPOUND CAS:759-73-9 NIST Chemistry WebBook PMID:11732210 Europe PMC PMID:11853764 Europe PMC PMID:11880538 Europe PMC PMID:16423555 Europe PMC PMID:21861612 Europe PMC PMID:22012195 Europe PMC PMID:22238669 Europe PMC PMID:23551873 Europe PMC PMID:24175309 Europe PMC PMID:8603364 Europe PMC Reaxys:1761174 Reaxys 1-ethyl-1-nitrosourea IUPAC 1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine NIST_Chemistry_WebBook 1-Ethyl-1-nitrosourea ChemIDplus Aethylnitroso-harnstoff ChemIDplus ENU ChemIDplus Ethyl nitrosourea ChemIDplus N-Ethyl-N-nitroso carbamide ChemIDplus N-Ethyl-N-nitroso-urea