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

CAS: 3615-82-5 Cat. No.: P100624 Formule: C₆H₆Ca₆O₂₄P₆ Poids moléculaire: 720.399 Numéro CE: 222-798-1 PubChem CID: 19234

GRADE & PURITY 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

Specifications

Synonymes

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

Spécifications et pureté

Ca: 20.0 ～ 24.0 %

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

• Pubchem Sid: 488182534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182534
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 720.399

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 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
• 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.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Références

1. Wang Fayuan, Jing Xinxin, Adams Catharine A., Shi Zhaoyong, Sun Yuhuan.  (2018)  Decreased ZnO nanoparticle phytotoxicity to maize by arbuscular mycorrhizal fungus and organic phosphorus.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  25  (24): (23736-23747).  [PMID:29876848] [10.1007/s11356-018-2452-x]

2. Xiao Yao, Du Mijia, Deng Yang, Deng Qinglin, Wang Xin, Yang Yiwen, Zhang Binghuo, Zhang Yu-Qin.  (2024)  Modulation of growth, microcystin production, and algal-bacterial interactions of the bloom-forming algae Microcystis aeruginosa by a novel bacterium recovered from its phycosphere.  Frontiers in Microbiology,      [PMID:38495512] [10.3389/fmicb.2024.1295696]

3. Xiaodong Ma, Aihua Wang, Li Li, Xia Li, Junxiang Liu, Haiming Kan, Ao Li, Zhenyuan Sun.  (2025)  Phosphorus availability affects the efficiency of plant–white rot fungus remediation of soil contaminated with polycyclic aromatic hydrocarbons by altering microbial community structure and functions.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:41237512] [10.1016/j.ecoenv.2025.119396]