ContaminantDB: Phytoin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:35:20 UTC

Update Date

2016-11-09 01:18:09 UTC

Accession Number

CHEM025754

Identification

Common Name

Phytoin

Class

Small Molecule

Description

Myo-myo-inositol hexakisphosphate, also known as sodium myo-myo-inositol hexakisphosphate or myo-myo-inositol hexakisphosphate, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Myo-myo-inositol hexakisphosphate exists as a solid, possibly soluble (in water), and an extremely strong acidic compound (based on its pKa) molecule. Myo-myo-inositol hexakisphosphate exists in all living species, ranging from bacteria to humans. Myo-myo-inositol hexakisphosphate participates in a number of enzymatic reactions, within cattle. In particular, Myo-myo-inositol hexakisphosphate can be biosynthesized from inositol 1,3,4,5,6-pentakisphosphate; which is mediated by the enzyme inositol-pentakisphosphate 2-kinase. In addition, Myo-myo-inositol hexakisphosphate can be biosynthesized from 5-diphosphoinositol pentakisphosphate; which is mediated by the enzyme diphosphoinositol polyphosphate phosphohydrolase 1. In cattle, myo-myo-inositol hexakisphosphate is involved in a couple of metabolic pathways, which include the inositol metabolism pathway and the inositol phosphate metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Myo-inositol hexakisphosphoric acid	Generator
1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate	HMDB
1D-myo-Inositol hexakisphosphate	HMDB
D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate	HMDB
Inositol 1,2,3,4,5,6-hexakisphosphate	HMDB
myo-Inositol 1,2,3,4,5,6-hexakisphosphate	HMDB
Phytate	HMDB, MeSH
Phytic acid	HMDB
Sodium phytate	MeSH, HMDB
Calcium phytate	MeSH, HMDB
Phytate, calcium	MeSH, HMDB
Acid, phytic	MeSH, HMDB
Hexakisphosphate, inositol	MeSH, HMDB
Inositol hexakisphosphate	MeSH, HMDB
Phytate, sodium	MeSH, HMDB
Phytin	MeSH, HMDB
Hexaphosphate, inositol	MeSH, HMDB
Inositol hexaphosphate	MeSH, HMDB

Chemical Formula

C₆H₁₈O₂₄P₆

Average Molecular Mass

660.035 g/mol

Monoisotopic Mass

659.861 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

phytic acid

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

InChI Identifier

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)/t1-,2-,3-,4+,5-,6-

InChI Key

IMQLKJBTEOYOSI-GPIVLXJGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-4.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	400.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.01 m³·mol⁻¹	ChemAxon
Polarizability	42.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9011130000-5431c0ee735538ced179	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2000029000-170b59b987d1793da521	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2000029000-2abfcb8b1f82e5ed9d0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5000910000-898702e2b03bf951e93b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4000009000-9f6af14cfd403477a602	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000002000-e40f60df66da33ed1adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4637889507d0d883c7be	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0060271

FooDB ID

FDB030293

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

890

Kegg Compound ID

Not Available

YMDB ID

YMDB00500

ECMDB ID

ECMDB03502

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Mitsuhashi Naoto; Ohnishi Miwa; Sekiguchi Yoko; Kwon Yong-Uk; Chang Young-Tae; Chung Sung-Kee; Inoue Yoshinori; Reid Robert J; Yagisawa Hitoshi; Mimura Tetsuro Phytic acid synthesis and vacuolar accumulation in suspension-cultured cells of Catharanthus roseus induced by high concentration of inorganic phosphate and cations. Plant physiology (2005), 138(3), 1607-14.

Phytoin (CHEM025754)

Structure for CHEM025754: Phytoin