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Calcium phytate

CAT: 0926-FC168626-02Size: 1 KgDry Ice: NoHazardous: No
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CAS Number
7776-28-5
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
Ca6C6H6O24P6
Molecular Weight
888.41 g/mol
Controlled
No

Chemical Information

Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

See also: Phytin (annotation moved to); Calcium Phytate (annotation moved to) ... View More ...

CAS Number7776-28-5
PubChem CID24495
IUPAC Namehexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Molecular FormulaC6H6Ca6O24P6
Molecular Weight888.4
Topological Polar Surface Area435
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity749
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]
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
InChIKey
WPEXVRDUEAJUGY-UHFFFAOYSA-B
Chemical Structure
2D Structure
2D structure of Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
CAS: 7776-28-5
CID: 24495
Formula: C6H6Ca6O24P6
MW: 888.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight888.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Exact Mass887.543018
Monoisotopic Mass887.543018
Topological Polar Surface Area435 Ų
Heavy Atom Count42
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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P9350-01Calcium Phytate
267670Calcium Magnesium Phytate (Phytin)
HY-N2580-01Zinc Phytate
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