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CHEBI:166829 - ochratoxin A(1−)

ChEBI IDCHEBI:166829
ChEBI Nameochratoxin A(1−)
Stars
ASCII Nameochratoxin A(1-)
DefinitionA monocarboxylic acid anion that is conjugate base of ochratoxin A, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3.
Last Modified17 November 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H17ClNO6
Net Charge-1
Average Mass402.810
Monoisotopic Mass402.07499
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(O)c2C(=O)O1
InChIInChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t10-,15+/m1/s1
InChIKeyRWQKHEORZBHNRI-BMIGLBTASA-M
ChEBI Ontology
Outgoing Relation(s)
ochratoxin A(1−) (CHEBI:166829) is a monocarboxylic acid anion (CHEBI:35757)
ochratoxin A(1−) (CHEBI:166829) is conjugate base of ochratoxin A (CHEBI:7719)
Incoming Relation(s)
ochratoxin A (CHEBI:7719) is conjugate acid of ochratoxin A(1−) (CHEBI:166829)
IUPAC Name 
(2S)-2-({[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}amino)-3-phenylpropanoate
Synonym  Source
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoateIUPAC
UniProt Name  Source
ochratoxin AUniProt
Manual XrefsDatabases
CPD-22712MetaCyc
Citations