Molecule ID: 132472349

IUPAC Name: (4Z,7Z,16S,17R,19Z)-16-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoate

Description: The molecule is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.

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

SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-2/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t24-,25-,26+,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 252.0 Ų
- LogP: 2.4