Molecule ID: 71581053

IUPAC Name: (3E,5Z,7E,9E,11R,12S)-11-[(2R)-2-amino-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

Description: The molecule is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a L-cysteine thioether, an icosanoid, a secondary alcohol, a tricarboxylic acid 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\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][S][C][S][C@H1][Branch1][#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/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5+,10-6+/t14-,15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -1.2