Molecule ID: 25201333

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

Description: The molecule is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate.

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

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

InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/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+/m0/s1

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