Molecule ID: 91820144

IUPAC Name: [(1R,2S,3S,4R)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate

Description: The molecule is a member of the class of cyclitols that is 5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a phosphate monoester. It derives from a 5-epi-valiolone. It is a conjugate acid of a 5-epi-valiolone 7-phosphate(2-).

SMILES: O=C1C[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5+,6-,7+/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -4.7