Phytin - Ca: 20.0 ～ 24.0 % , CAS No.3615-82-5

CAS: 3615-82-5 Cat. No.: P100624 Summenformel: C₆H₆Ca₆O₂₄P₆ Molekulargewicht: 720.399 EG-Nummer: 222-798-1 PubChem CID: 19234

QUALITÄT & REINHEIT Ca: 20.0 ～ 24.0 %

Synonyms

calcium magnesium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate | EINECS 222-798-1 | myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt | Eviunis | Phytocalcium | Phytophosphine | Inositocalcium | Phytic acid calcium magnesium salt

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

calcium magnesium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate | EINECS 222-798-1 | myo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt | Eviunis | Phytocalcium | Phytophosphine | Inositocalcium | Phytic acid calcium magnesium salt

Spezifikationen & Reinheit

Ca: 20.0 ～ 24.0 %

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Pubchem Sid

488182534

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182534

Kanonisches Lächeln

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-].[Mg+2].[Ca+2]

IUPAC Name

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

InChIKey

JWJNVODPOMYTLT-UHFFFAOYSA-B

INCHI

1S/C6H18O24P6.Ca.Mg/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;2*+2/p-12

Isomere 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-].[Mg+2].[Ca+2]

RTECS

NM7530000

PubChem CID

19234

Molekulargewicht

720.399

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Cyclic alcohols and derivatives
          • Ebene6 Cyclitols and derivatives
            • Ebene7 Inositol phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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 Organic anions
• 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 - Organic anion - Aliphatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 712.320 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 6
• Exact Mass: 711.715 Da
• Monoisotopic Mass: 711.715 Da
• Topological Polar Surface Area: 435.000 Ų
• Heavy Atom Count: 38
• Formal Charge: -8
• 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: 3

XLogP3