Molecule ID: 440937

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-).

SMILES: O=P(O)(O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O]

InChI: InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -2.4