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CHEBI:141300 - hapten OTAb

ChEBI IDCHEBI:141300
ChEBI Namehapten OTAb
Stars
ASCII Namehapten OTAb
DefinitionA synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group.
Last Modified12 July 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H28ClNO8
Net Charge0
Average Mass517.962
Monoisotopic Mass517.15034
SMILESCC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccc(CCCCCC(=O)O)cc3)C(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C26H28ClNO8/c1-14-11-17-19(27)13-18(23(31)22(17)26(35)36-14)24(32)28-20(25(33)34)12-16-9-7-15(8-10-16)5-3-2-4-6-21(29)30/h7-10,13-14,20,31H,2-6,11-12H2,1H3,(H,28,32)(H,29,30)(H,33,34)/t14?,20-/m0/s1
InChIKeyJQANLPZXPZFWFL-LGTGAQBVSA-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 OTAb (CHEBI:141300) has functional parent ochratoxin A (CHEBI:7719)
hapten OTAb (CHEBI:141300) has role hapten (CHEBI:59174)
hapten OTAb (CHEBI:141300) is a N-acyl-L-phenylalanine (CHEBI:77673)
hapten OTAb (CHEBI:141300) is a diastereoisomeric mixture (CHEBI:60915)
hapten OTAb (CHEBI:141300) is a isochromanes (CHEBI:38762)
hapten OTAb (CHEBI:141300) is a monocarboxylic acid amide (CHEBI:29347)
hapten OTAb (CHEBI:141300) is a organochlorine compound (CHEBI:36683)
hapten OTAb (CHEBI:141300) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
6-(4-{(2S)-2-carboxy-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)amino]ethyl}phenyl)hexanoic acid
Synonyms  Source
6-{4-[(2S)-2-carboxy-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino}ethyl]phenyl}hexanoic acidIUPAC
4-(5-carboxypentyl)-N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanineChEBI
Citations