Molecule ID: 25244953

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

Description: The molecule is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4.

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

InChI: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 3.4