Molecule ID: 138756166

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

Description: The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.

SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[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-1][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][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/C30H54O13/c1-19(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(33)34)40-30-28(26(38)24(36)21(18-32)42-30)43-29-27(39)25(37)23(35)20(17-31)41-29/h2-3,19-21,23-32,35-39H,4-18H2,1H3,(H,33,34)/p-1/b3-2-/t19?,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 219.0 Ų
- LogP: 3.0