Molecule ID: 71581063

IUPAC Name: (4Z,7Z,9E,11E,13R,14S)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

Description: The molecule is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has a role as a metabolite. It is a tricarboxylic acid, a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.

SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][C][C][S][C@H1][Branch1][P][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -0.6