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CHEBI:141331 - hapten OTAf

ChEBI IDCHEBI:141331
ChEBI Namehapten OTAf
Stars
ASCII Namehapten OTAf
DefinitionA synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer.
Last Modified12 July 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H18ClNO6
Net Charge0
Average Mass403.818
Monoisotopic Mass403.08226
SMILESCC1Cc2c(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)/t10?,15-/m0/s1
InChIKeyRWQKHEORZBHNRI-WRXSAAJRSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
Applications:
vulnerary  A drug used in treating and healing of wounds.
vulnerary  A drug used in treating and healing of wounds.
ChEBI Ontology
Outgoing Relation(s)
hapten OTAf (CHEBI:141331) has part ochratoxin A (CHEBI:7719)
hapten OTAf (CHEBI:141331) has role hapten (CHEBI:59174)
hapten OTAf (CHEBI:141331) is a (S)-(+)-allantoin (CHEBI:15678)
hapten OTAf (CHEBI:141331) is a N-acyl-L-phenylalanine (CHEBI:77673)
hapten OTAf (CHEBI:141331) is a diastereoisomeric mixture (CHEBI:60915)
hapten OTAf (CHEBI:141331) is a isochromanes (CHEBI:38762)
hapten OTAf (CHEBI:141331) is a monocarboxylic acid amide (CHEBI:29347)
hapten OTAf (CHEBI:141331) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
(2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)amino]-3-phenylpropanoic acid
Synonyms  Source
(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino}-3-phenylpropanoic acidIUPAC
N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanineChEBI
Citations