Molecule ID: 86289957

IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen phosphate

Description: The molecule is a member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has a role as a plant metabolite. It derives from a sucrose and a D-glucopyranose.

SMILES: O=P(O)(O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C18H33O19P/c19-1-5-8(23)11(26)13(16(29)32-5)36-38(30,31)37-14-12(27)9(24)6(2-20)33-17(14)35-18(4-22)15(28)10(25)7(3-21)34-18/h5-17,19-29H,1-4H2,(H,30,31)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16?,17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 315.0 Ų
- LogP: -6.4