Molecule ID: 134692064

IUPAC Name: 6-[4-[(2S)-2-carboxy-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]ethyl]phenyl]hexanoic acid

Description: The molecule is 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. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.

SMILES: CC1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccc(CCCCCC(=O)O)cc3)C(=O)O)c(O)c2C(=O)O1

SELFIES: [C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring2][Ring1]

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

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 5.9