Molecule ID: 126843495

IUPAC Name: (2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(octanoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoate

Description: The molecule is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.

SMILES: CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][Ring1][#C][O][C][C@H1][O][C@H1][Branch1][N][O][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][O]

InChI: InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: -1.6