Molecule ID: 132472353

IUPAC Name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-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 (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,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 an (8S)-glutathionyl-(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-])CC[C@H](N)C(=O)O)C(O)=NCC(=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][Branch2][Ring1][P][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][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/p-2/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t23-,24-,25-,26+,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 272.0 Ų
- LogP: 1.3