Molecule ID: 122198283

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-2-carboxylatoethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoate

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 F4; 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 F4.

SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=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][O][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][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-2/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 223.0 Ų
- LogP: 3.3