Molecule ID: 129626642

IUPAC Name: (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoate

Description: The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.

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

SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][P][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 3.2