Molecule ID: 132472355

IUPAC Name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate

Description: The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion and a docosanoid anion. It is a conjugate base of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.

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-1]

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)/p-1/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 2.1