Molecule ID: 25201336

IUPAC Name: [(1S,3R,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate

Description: The molecule is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.

SMILES: O=P([O-])([O-])O[C@@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(O)[C@H]1OP(=O)([O-])[O-]

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

InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1?,2?,3-,4+,5-,6+

Molecular Properties:
- Polar Surface Area: 330.0 Ų
- LogP: -8.7