Molecule ID: 132472350

IUPAC Name: (4Z,7Z,16S,17R,19Z)-16-[(2R)-2-azaniumyl-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 two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-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 dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-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)=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][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-1/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t22-,23+,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 2.5