Molecule ID: 46878435

IUPAC Name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonatooxyheptyl] phosphate

Description: The molecule is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.

SMILES: O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]

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

InChI: InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1

Molecular Properties:
- Polar Surface Area: 243.0 Ų
- LogP: -6.4