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hapten OTAb

Go to external page http://purl.obolibrary.org/obo/CHEBI_141300

A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group.

Term info

Label

hapten OTAb

Synonyms
  • 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
database cross reference
Subsets

3_STAR

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 [ IUPAC ]

charge

0

formula

C26H28ClNO8

has obo namespace

chebi_ontology

has related synonym

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 acid, 4-(5-carboxypentyl)-N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanine

id

CHEBI:141300

inchi

InChI=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

inchikey

JQANLPZXPZFWFL-LGTGAQBVSA-N

mass

517.956

monoisotopicmass

517.15034

smiles

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