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CHEBI:220838 - Ochratoxin A1

ChEBI IDCHEBI:220838
ChEBI NameOchratoxin A1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H26ClNO9
Net Charge0
Average Mass507.923
Monoisotopic Mass507.12961
SMILESC[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCC(O)C(O)CO)c(O)c2C(=O)O1
InChIInChI=1S/C24H26ClNO9/c1-12-7-14-16(25)9-15(21(30)20(14)24(33)35-12)22(31)26-17(8-13-5-3-2-4-6-13)23(32)34-11-19(29)18(28)10-27/h2-6,9,12,17-19,27-30H,7-8,10-11H2,1H3,(H,26,31)/t12-,17+,18?,19?/m0/s1
InChIKeyVMQAPVWHIUVGBG-LUNZSTNZSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceopetaliformis (ncbitaxon:176175) - PubMed (29130337)
ChEBI Ontology
Outgoing Relation(s)
Ochratoxin A1 (CHEBI:220838) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
2,3,4-trihydroxybutyl (2R)-2-[[(3S)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
Manual XrefsDatabases
71048964ChemSpider