CALCIUM PHYTATE
General Information
| Mainterm | CALCIUM PHYTATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 7776-28-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24495 |
| IUPAC Name | hexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate |
| InChI | InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12 |
| InChI Key | WPEXVRDUEAJUGY-UHFFFAOYSA-B |
| Canonical SMILES | C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
| Molecular Formula | C6H6Ca6O24P6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 888.401 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 24 |
| Rotatable Bond Count | 6 |
| Complexity | 749.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g P g O A A A g A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A G g A A A C A A C B S g g A I A A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A A A B A A I A A A A A A A A F A A A A A A H A Y A Q A A A A A A A A A A A A C A A A Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 435.0 |
| Monoisotopic Mass | 887.543 |
| Exact Mass | 887.543 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 7 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Cyclic alcohols and derivatives - Cyclitols and derivatives |
| Direct Parent | Inositol phosphates |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Inositol phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic calcium salt - Organic oxide - Hydrocarbon derivative - Organic salt - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. |
From ClassyFire