Molecule ID: 122164873

IUPAC Name: (5S,6R,7E,9E,12R,14Z)-6-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-5,12-dihydroxyicosa-7,9,14-trienoate

Description: The molecule is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a dicarboxylic acid monoanion. It is a conjugate base of a (12R)-hydroxy-10,11-dihydroleukotriene E4.

SMILES: CCCCC/C=C\C[C@@H](O)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@@H1][Branch1][C][O][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/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p-1/b8-6-,9-7+,15-10+/t18-,19+,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 2.4