Phytic acid solution - 50% in H2O , CAS No.83-86-3

CAS: 83-86-3 Cat. No.: P108518 Formula: C₆H₁₈O₂₄P₆ Molecular Weight: 660.04 Beilstein Registry Number: 2201952 EC Number: 201-506-6

GRADE & PURITY 50% in H2O

Synonyms

Fytic acid | myo-inositol hexakisphosphate | Alkalovert | Phytine | Acide fytique | Alkovert | Acidum fyticum | Acido fitico | inositol hexakisphosphate | Phytate | Phytic acid | Inositol hexaphosphate | myo-Inositol hexaphosphate

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Phytic Acid is a constituent of wheat bran shown to have antineoplastic action in colon carcinogenesis. Phytic Acid inhibits cell differentiation and cell proliferation.
A compound which inhibits cell differentiation and cell proliferation.

Specifications

Synonyms

Fytic acid | myo-inositol hexakisphosphate | Alkalovert | Phytine | Acide fytique | Alkovert | Acidum fyticum | Acido fitico | inositol hexakisphosphate | Phytate | Phytic acid | Inositol hexaphosphate | myo-Inositol hexaphosphate

Specifications & Purity

50% in H2O

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Pubchem Sid

504750431

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750431

Canonical Smiles

OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O

IUPAC Name

(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

InChIKey

IMQLKJBTEOYOSI-UHFFFAOYSA-N

INCHI

1S/C6H18O24P6/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)

Isomeric 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

RTECS

NM7525000

Molecular Weight

660.04

Beilstein

2201952

Reaxy-Rn

8603247

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8603247&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class 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
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Inositol phosphates
• Alternative Parents: Monoalkyl phosphates Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Inositol phosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Solubility: Soluble in water, and methanol.
• Sensitivity: Heat Sensitive；light sensitive；moisture sensitive
• Refractive Index: 1.4
• Molecular Weight: 660.040 g/mol
• XLogP3: -10.300
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 12
• Exact Mass: 659.861 Da
• Monoisotopic Mass: 659.861 Da
• Topological Polar Surface Area: 401.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 818.000
• 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: 1