Molecule ID: 122198279

IUPAC Name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoate

Description: The molecule is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3.

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

SELFIES: [C][C][C][C][C][C][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][=Branch1][C][=O][O-1]

InChI: InChI=1S/C30H49N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 252.0 Ų
- LogP: 3.3