ochratoxin alpha (CHEBI:133917)

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ChEBI Name	ochratoxin α

ChEBI ID	CHEBI:133917

ChEBI ASCII Name	ochratoxin alpha

Definition	A member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Julian Brandl

Supplier Information

Download	Molfile XML SDF

Formula

C11H9ClO5

Net Charge

Average Mass

256.640

Monoisotopic Mass

256.01385

InChI

InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1

InChIKey

OSFWJKYWJMZKSM-SCSAIBSYSA-N

SMILES

C=1(C2=C(C(=CC1C(=O)O)Cl)C[C@H](OC2=O)C)O

Metabolite of Species	Details
Acinetobacter sp. neg1 (NCBI:txid1561068)	See: PubMed
Aspergillus niger (NCBI:txid5061)	See: PubMed
Aspergillus tubingensis (NCBI:txid5068)	See: PubMed
Danio rerio (NCBI:txid7955)	See: PubMed
Homo Sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.

ChEBI Ontology
Outgoing	ochratoxin α (CHEBI:133917) has role bacterial xenobiotic metabolite (CHEBI:76976) ochratoxin α (CHEBI:133917) has role human urinary metabolite (CHEBI:84087) ochratoxin α (CHEBI:133917) has role human xenobiotic metabolite (CHEBI:76967) ochratoxin α (CHEBI:133917) has role marine xenobiotic metabolite (CHEBI:83399) ochratoxin α (CHEBI:133917) is a benzoic acids (CHEBI:22723) ochratoxin α (CHEBI:133917) is a isochromanes (CHEBI:38762) ochratoxin α (CHEBI:133917) is a isocoumarins (CHEBI:38758) ochratoxin α (CHEBI:133917) is a organochlorine compound (CHEBI:36683) ochratoxin α (CHEBI:133917) is a phenols (CHEBI:33853) ochratoxin α (CHEBI:133917) is conjugate acid of ochratoxin α(1−) (CHEBI:192527)

Incoming	ochratoxin A (CHEBI:7719) has functional parent ochratoxin α (CHEBI:133917) ochratoxin α(1−) (CHEBI:192527) is conjugate base of ochratoxin α (CHEBI:133917)

IUPAC Name

(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Last Modified

15 March 2017