Molecule ID: 45480544

IUPAC Name: [(2R)-2,3-dihydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol.

SMILES: O=P([O-])(OC[C@H](O)CO)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4?,5-,6+,7-,8-,9?/m1/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: -5.6