Molecule ID: 6443958

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

Description: The molecule is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a secondary alcohol, a tricarboxylic acid, a L-cysteine thioether, an icosanoid 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\CCCC(=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/C19H29NO7S/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/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1

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