Molecule ID: 101648047

IUPAC Name: (6Z,9Z,11E,13E,15R,16S)-15-[(2R)-2-amino-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

Description: The molecule is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-).

SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][Branch1][C][S][C@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 0.3