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CHEBI:141313 - hapten OTAd

ChEBI IDCHEBI:141313
ChEBI Namehapten OTAd
Stars
ASCII Namehapten OTAd
DefinitionA synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group.
Last Modified12 July 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC24H24ClNO8
Net Charge0
Average Mass489.908
Monoisotopic Mass489.11904
SMILESO=C(O)CCCCC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C24H24ClNO8/c25-17-12-16(22(30)26-18(23(31)32)10-13-6-2-1-3-7-13)21(29)20-15(17)11-14(34-24(20)33)8-4-5-9-19(27)28/h1-3,6-7,12,14,18,29H,4-5,8-11H2,(H,26,30)(H,27,28)(H,31,32)/t14?,18-/m0/s1
InChIKeyFTWYAEHEAFBKQR-IBYPIGCZSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
hapten OTAd (CHEBI:141313) has functional parent ochratoxin A (CHEBI:7719)
hapten OTAd (CHEBI:141313) has role hapten (CHEBI:59174)
hapten OTAd (CHEBI:141313) is a N-acyl-L-phenylalanine (CHEBI:77673)
hapten OTAd (CHEBI:141313) is a diastereoisomeric mixture (CHEBI:60915)
hapten OTAd (CHEBI:141313) is a isochromanes (CHEBI:38762)
hapten OTAd (CHEBI:141313) is a monocarboxylic acid amide (CHEBI:29347)
hapten OTAd (CHEBI:141313) is a organochlorine compound (CHEBI:36683)
IUPAC Name 
5-(7-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-5-chloro-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)pentanoic acid
Synonyms  Source
N-[[3-(4-carboxybutyl)-5-chloro-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanineIUPAC
5-(7-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-5-chloro-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)pentanoic acidIUPAC
Citations