ChemFOnt: Showing chemical card for D-myo-Inositol 4-phosphate (CFc000001012)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:45:33 UTC

Chemfont ID

CFc000001012

Molecule Identification

Common Name

D-myo-Inositol 4-phosphate

Definition

D-myo-Inositol 4-phosphate, also known as inositol 4-phosphoric acid, 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. D-myo-Inositol 4-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, D-myo-inositol 4-phosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 4-phosphate can be biosynthesized from D-myo-inositol 1,4-bisphosphate through its interaction with the enzyme inositol polyphosphate 1-phosphatase. In addition, D-myo-inositol 4-phosphate can be converted into myo-inositol through its interaction with the enzyme inositol monophosphatase 1.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1D-Myo-inositol 4-monophosphate	ChEBI
1D-Myo-inositol 4-phosphate	Kegg
Inositol 4-phosphate	Kegg
1D-Myo-inositol 4-monophosphoric acid	Generator
1D-Myo-inositol 4-phosphoric acid	Generator
Inositol 4-phosphoric acid	Generator
D-Myo-inositol 4-phosphoric acid	Generator
D-myo-Inositol-4-phosphate	HMDB
D-Myoinositol 4-phosphate	HMDB
myo-Inositol 4-phosphate	HMDB
D-myo-Inositol 4-monophosphate	HMDB
D-myo-Inositol 4-phosphate	HMDB
Inositol 4-monophosphate	HMDB

Chemical Formula

C₆H₁₃O₉P

Average Molecular Weight

260.1358

Monoisotopic Molecular Weight

260.029718526

IUPAC Name

{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

myo-inositol 4-phosphate

CAS Registry Number

69256-52-6

SMILES

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

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1

InChI Key

INAPMGSXUVUWAF-CNWJWELYSA-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
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol monophosphate (CHEBI:18384 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001313)

Source

Endogenous

Endogenous (HMDB: HMDB0001313)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Inositol Phosphate Metabolism (PathBank: SMP0087256)
Inositol Metabolism (HMDB: HMDB0001313)
Inositol Metabolism (PathBank: SMP0002397)
Inositol Metabolism (PathBank: SMP0087242)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	39.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001313

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022548

KNApSAcK ID

Not Available

Chemspider ID

17216102

KEGG Compound ID

C03546

BioCyc ID

D-MYO-INOSITOL-4-PHOSPHATE

BiGG ID

42060

Wikipedia Link

Not Available

METLIN ID

6151

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18384

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Billington, David C.; Baker, Raymond; Kulagowski, Janusz J.; Mawer, Ian M. Synthesis of myo-inositol 1-phosphate and 4-phosphate, and of their individual enantiomers. Journal of the Chemical Society, Chemical Communications (1987), (4), 314-16.

Showing chemical card for D-myo-Inositol 4-phosphate (CFc000001012)

MOL for CFc000001012 (D-myo-Inositol 4-phosphate)

3D MOL for CFc000001012 (D-myo-Inositol 4-phosphate)

3D SDF for CFc000001012 (D-myo-Inositol 4-phosphate)

3D-SDF for CFc000001012 (D-myo-Inositol 4-phosphate)

PDB for CFc000001012 (D-myo-Inositol 4-phosphate)

3D PDB for CFc000001012 (D-myo-Inositol 4-phosphate)

SMILES for CFc000001012 (D-myo-Inositol 4-phosphate)

INCHI for CFc000001012 (D-myo-Inositol 4-phosphate)

Structure for CFc000001012 (D-myo-Inositol 4-phosphate)

3D Structure for CFc000001012 (D-myo-Inositol 4-phosphate)