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CHEBI:141327 - hapten OTAe

ChEBI IDCHEBI:141327
ChEBI Namehapten OTAe
Stars
ASCII Namehapten OTAe
DefinitionA synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid.
Last Modified12 July 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H29ClN2O7
Net Charge0
Average Mass516.978
Monoisotopic Mass516.16633
SMILESCC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCC(=O)O)c(O)c2C(=O)O1
InChIInChI=1S/C26H29ClN2O7/c1-15-12-17-19(27)14-18(23(32)22(17)26(35)36-15)24(33)29-20(13-16-8-4-2-5-9-16)25(34)28-11-7-3-6-10-21(30)31/h2,4-5,8-9,14-15,20,32H,3,6-7,10-13H2,1H3,(H,28,34)(H,29,33)(H,30,31)/t15?,20-/m0/s1
InChIKeyCEPUVBUZIGYDKM-MBABXSBOSA-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 OTAe (CHEBI:141327) has functional parent ochratoxin A (CHEBI:7719)
hapten OTAe (CHEBI:141327) has role hapten (CHEBI:59174)
hapten OTAe (CHEBI:141327) is a N-acyl-L-phenylalanine (CHEBI:77673)
hapten OTAe (CHEBI:141327) is a diastereoisomeric mixture (CHEBI:60915)
hapten OTAe (CHEBI:141327) is a isochromanes (CHEBI:38762)
hapten OTAe (CHEBI:141327) is a monocarboxylic acid amide (CHEBI:29347)
hapten OTAe (CHEBI:141327) is a organochlorine compound (CHEBI:36683)
hapten OTAe (CHEBI:141327) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
6-({(2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)amino]-3-phenylpropanoyl}amino)hexanoic acid
Synonyms  Source
6-{[(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino}-3-phenylpropanoyl]amino}hexanoic acidIUPAC
6-[[(2S)-2-[[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]hexanoic acidChEBI
Citations