CHEBI:141327 - hapten OTAe

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name hapten OTAe
ChEBI ID CHEBI:141327
ChEBI ASCII Name hapten OTAe
Definition A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C26H29ClN2O7
Net Charge 0
Average Mass 516.972
Monoisotopic Mass 516.16633
InChI InChI=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
InChIKey CEPUVBUZIGYDKM-MBABXSBOSA-N
SMILES C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
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 acid ChEBI
6-{[(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino}-3-phenylpropanoyl]amino}hexanoic acid IUPAC
Citation Waiting for Citations Type Source
29950703 PubMed citation Europe PMC
Last Modified
12 July 2018