myo-Inositol 1,4,5,6-Tetrakis(phosphate)
PubChem CID: 14033625
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| Compound Synonyms | myo-Inositol 1,4,5,6-Tetrakis(phosphate), CHEMBL3351092, 1D-myo-inositol 1,2,5,6-tetrakisphosphate, 121010-58-0, [(1R,2R,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate, Ins(1,2,5,6)P4, D-myo-inositol (1,2,5,6) tetrakisphosphate, Inositol 1,4,5,6-Tetraphosphate, myo-Inositol 1,4,5,6-Tetrakis(Dihydrogen Phosphate), SCHEMBL9439604, CHEBI:133328, BDBM50221514, PD053088, D-myo-inositol 1,2,5,6-tetrakisphosphate, C22851, 1D-myo-inositol 1,2,5,6-tetrakis(dihydrogen phosphate), (1R,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)] |
|---|---|
| Topological Polar Surface Area | 308.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P17105 |
| Iupac Name | [(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -8.1 |
| Molecular Formula | C6H16O18P4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRVYFOANPDTYBY-XCMZKKERSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.296 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.863 |
| Compound Name | myo-Inositol 1,4,5,6-Tetrakis(phosphate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 499.929 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.929 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 500.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.6842536 |
| 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)/t1-,2-,3-,4+,5-,6-/m1/s1 |
| Smiles | [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all