Molecule ID: 5280606

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid

Description: The molecule is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).

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

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

InChI: InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 0.5