ChemFOnt: Showing chemical card for D-myo-Inositol 3-phosphate (CFc000002942)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:47:56 UTC

Chemfont ID

CFc000002942

Molecule Identification

Common Name

D-myo-Inositol 3-phosphate

Definition

D-myo-Inositol 3-phosphate, also known as inositol 3-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 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 3-phosphate is involved in the inositol phosphate metabolism and the phosphatidylinositol signalling systems. D-myo-Inositol 3-phosphate is created from D-myo-inositol 3,4-bisphosphate by inositol polyphosphate-4-phosphatase (EC 3.1.3.66) and is converted into myo-inositol by myo-inositol-1(or 4)-monophosphatase (EC 3.1.3.25).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1D-Myo-inositol 3-phosphoric acid	Generator
1D-Myo-inositol 3-monophosphate	HMDB
1l-Myo-inositol 1-phosphate	HMDB
D-Myo-inositol 3-monophosphate	HMDB
D-Myo-inositol 3-phosphate	HMDB
Inositol 3-monophosphate	HMDB
Inositol 3-phosphate	HMDB
L-Myo-inositol 1-phosphate	HMDB
Myo-inositol 3-monophosphate	HMDB
Myo-inositol 3-phosphate	HMDB
D-Myo-inositol-3-phosphate	HMDB
Inositol 3-phosphate, (-)-isomer	HMDB
Myoinositol 3-phosphate	HMDB

Chemical Formula

C₆H₁₃O₉P

Average Molecular Weight

260.1358

Monoisotopic Molecular Weight

260.029718526

IUPAC Name

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

Traditional Name

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

CAS Registry Number

2831-74-5

SMILES

OC1[C@H](O)[C@H](O)C(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-LXOASSSBSA-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

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0006814)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Inositol Phosphate Metabolism (PathBank: SMP0087256)
Inositol Metabolism (HMDB: HMDB0006814)
Inositol Metabolism (PathBank: SMP0002397)
Inositol Metabolism (PathBank: SMP0087242)
Inositol Phosphate Metabolism (PathBank: SMP0002394)

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	20.65 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