Molecule ID: 90659860

IUPAC Name: [(3S,4S,5S,6R)-3-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]azaniumyl]-4,5,6-trihydroxycyclohexen-1-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.

SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 378.0 Ų
- LogP: -12.6