Molecule ID: 71581075

IUPAC Name: (3Z,5E,7E,9R,10S)-9-[(2R)-2-amino-2-carboxyethyl]sulfanyl-10-hydroxytetradeca-3,5,7-trienedioic acid

Description: The molecule is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3.

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

SELFIES: [N][C@@H1][Branch2][Ring1][=C][C][S][C@H1][Branch1][=N][/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/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,8-4+/t12-,13-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -1.8