Molecule ID: 72199465

IUPAC Name: [(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azaniumyl]cyclohexyl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is a conjugate base of a validoxylamine A 7'-phosphate.

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

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

InChI: InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/p-1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: -8.2