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

CAS: 3615-82-5 Cat. No.: P100624 分子式: C₆H₆Ca₆O₂₄P₆ 分子量: 720.399 EC番号: 222-798-1 PubChem CID: 19234

グレード＆純度 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

仕様

同義語

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

仕様と純度

Ca: 20.0 ～ 24.0 %

保管条件

Room temperature

入荷

Normal

名前と識別子

パブケム・シド

488182534

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体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

分子量

720.399

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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