Molecule ID: 6433556

IUPAC Name: (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid

Description: The molecule is a tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It has a role as an apoptosis inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, a toxin and an ATP/ADP translocase inhibitor. It is a tricarboxylic acid and an ether.

SMILES: CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O

SELFIES: [C][O][C@H1][Branch2][Ring1][S][C][/C][=C][\C][=C][\C][C][/C][=C][/C][C@H1][Branch1][C][C][/C][=C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][/C][Branch1][C][C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 5.7