Molecule ID: 52921890

IUPAC Name: (5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

Description: The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).

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

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

InChI: InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 2.4