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CHEBI:133917 - ochratoxin α

ChEBI IDCHEBI:133917
ChEBI Nameochratoxin α
Stars
ASCII Nameochratoxin alpha
DefinitionA 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.
Last Modified15 March 2017
SubmitterJubra
DownloadsMolfile
FormulaC11H9ClO5
Net Charge0
Average Mass256.641
Monoisotopic Mass256.01385
SMILESC[C@@H]1Cc2c(Cl)cc(C(=O)O)c(O)c2C(=O)O1
InChIInChI=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
InChIKeyOSFWJKYWJMZKSM-SCSAIBSYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (17653510)
Acinetobacter sp. neg1 (ncbitaxon:1561068) - PubMed (28119679)
Homo Sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (23041474)
Danio rerio (ncbitaxon:7955) - PubMed (26861395)
Aspergillus tubingensis (ncbitaxon:5068) - PubMed (27558439)
Roles Classification
Chemical Role:
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.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
Synonyms  Source
Ochratoxin alphaChemIDplus
alpha-OchratoxinChemIDplus
(R)-(−)-ochratoxin αChEBI
(R)-ochratoxin αChEBI
(−)-ochratoxin αChEBI
α-ochratoxinChEBI
Registry NumbersSources
Reaxys:6125765Reaxys
CAS:19165-63-0ChemIDplus
Citations