Molecule ID: 101394491

IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol.

SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(cc3[C@H]3OC[C@H]5[C@@H]3CO[C@@H]5c3ccc5c(c3)OCO5)OCO4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][C][C@H1][O][C@@H1][Branch2][=Branch1][Ring1][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C@H1][O][C][C@H1][C@@H1][Ring1][Branch1][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][O][Ring2][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O]

InChI: InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: -1.6