Molecule ID: 132472322

IUPAC Name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

Description: The molecule is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).

SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)C/C=C\CCC(=O)O

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

InChI: InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 0.8