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CHEBI:141525 - ochratoxin C

ChEBI IDCHEBI:141525
ChEBI Nameochratoxin C
Stars
DefinitionA phenylalanine derivative that is the ethyl ester of ochratoxin A.
Last Modified15 February 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC22H22ClNO6
Net Charge0
Average Mass431.872
Monoisotopic Mass431.11357
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2
InChIInChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1
InChIKeyBPZZWRPHVVDAPT-PXAZEXFGSA-N
Roles Classification
Biological Roles:
mycotoxin  Poisonous substance produced by fungi.
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
ChEBI Ontology
Outgoing Relation(s)
ochratoxin C (CHEBI:141525) has functional parent ochratoxin A (CHEBI:7719)
ochratoxin C (CHEBI:141525) has role Aspergillus metabolite (CHEBI:76956)
ochratoxin C (CHEBI:141525) has role Penicillium metabolite (CHEBI:76964)
ochratoxin C (CHEBI:141525) has role mycotoxin (CHEBI:25442)
ochratoxin C (CHEBI:141525) is a isochromanes (CHEBI:38762)
ochratoxin C (CHEBI:141525) is a phenylalanine derivative (CHEBI:25985)
ochratoxin C (CHEBI:141525) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
ethyl N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalaninate
Synonyms  Source
Ochratoxin A ethyl esterChemIDplus
ethyl (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoateIUPAC
ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninateIUPAC
OTCChEBI
Registry NumbersSources
CAS:4865-85-4ChemIDplus
Citations