Calcium phytate - ≥98% , CAS No.7776-28-5

CAS: 7776-28-5 Cat. No.: C1353811 Numero EC: 231-897-9,222-798-1 PubChem CID: 24495

QUALITÀ & PUREZZA ≥98%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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]

IUPAC Name

hexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

InChIKey

WPEXVRDUEAJUGY-UHFFFAOYSA-B

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

Isomeri 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]

CAS alternativo

7776-28-5,3615-82-5

PubChem CID

24495

Termini MeSH

Acid, Phytic;Calcium Phytate;Hexakisphosphate, Inositol;Hexaphosphate, Inositol;Inositol Hexakisphosphate;Inositol Hexaphosphate;Phytate;Phytate, Calcium;Phytate, Sodium;Phytic Acid;Phytin;Sodium Phytate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Cyclic alcohols and derivatives
          • Level6 Cyclitols and derivatives
            • Level7 Inositol phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Inositol phosphates
• Alternative Parents: Alkyl phosphates Organic calcium salts Organic oxides Hydrocarbon derivatives
• 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
• Descrizione: 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 888.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 6
• Exact Mass: 887.543 Da
• Monoisotopic Mass: 887.543 Da
• Topological Polar Surface Area: 435.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 749.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 7

XLogP3