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CHEBI:83504 - clopidogrel carboxylic acid

ChEBI IDCHEBI:83504
ChEBI Nameclopidogrel carboxylic acid
Stars
DefinitionA thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel.
Last Modified27 August 2015
DownloadsMolfile
FormulaC15H14ClNO2S
Net Charge0
Average Mass307.802
Monoisotopic Mass307.04338
SMILESO=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
InChIKeyDCASRSISIKYPDD-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
clopidogrel carboxylic acid (CHEBI:83504) has role drug metabolite (CHEBI:49103)
clopidogrel carboxylic acid (CHEBI:83504) has role marine xenobiotic metabolite (CHEBI:83399)
clopidogrel carboxylic acid (CHEBI:83504) is a monocarboxylic acid (CHEBI:25384)
clopidogrel carboxylic acid (CHEBI:83504) is a monochlorobenzenes (CHEBI:83403)
clopidogrel carboxylic acid (CHEBI:83504) is a tertiary amino compound (CHEBI:50996)
clopidogrel carboxylic acid (CHEBI:83504) is a thienopyridine (CHEBI:37942)
IUPAC Name 
(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid
Registry NumbersSources
Reaxys:14366675Reaxys
Citations