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hapten OTAe

Go to external page http://purl.obolibrary.org/obo/CHEBI_141327

A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid.

Term info

Label

hapten OTAe

Synonyms
  • 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
database cross reference
Subsets

3_STAR

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 [ IUPAC ]

charge

0

formula

C26H29ClN2O7

has obo namespace

chebi_ontology

has related synonym

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, 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

id

CHEBI:141327

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

mass

516.972

monoisotopicmass

516.16633

smiles

C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl