Molecule ID: 71245406

IUPAC Name: (Z)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic acid

Description: The molecule is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside.

SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 4.0