ChemFOnt: Showing chemical card for 1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate (CFc000042603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:12 UTC

Chemfont ID

CFc000042603

Molecule Identification

Common Name

1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate

Definition

1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate is also known as D-myo-Inositol 4,5-bisphosphate or Inositol 4,5-bisphosphate, (D)-isomer. 1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Myo-inositol 4,5-bisphosphate	ChEBI
D-MYO-inositol-4,5-bisphosphATE	ChEBI
D-Myo-inositol 4,5-bisphosphoric acid	Generator
D-MYO-inositol-4,5-bisphosphoric acid	Generator
1-Phosphatidyl-1D-myo-inositol-3,4-bisphosphoric acid	Generator
1D-Myo-inositol 4,5-bisphosphoric acid	Generator
Myo-inositol 4,5-diphosphate	MeSH
Inositol 4,5-bisphosphate	MeSH
Ins(4,5)P2	MeSH
Inositol 4,5-biphosphate	MeSH
Inositol-4,5-bisphosphate	MeSH
Inositol 4,5-bisphosphate, (D)-isomer	MeSH

Chemical Formula

C₆H₁₄O₁₂P₂

Average Molecular Weight

340.1157

Monoisotopic Molecular Weight

339.996048936

IUPAC Name

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

Traditional Name

[(1R,2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1

InChI Key

MCKAJXMRULSUKI-UZAAGFTCSA-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 bisphosphate (CHEBI:18156 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062191)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	0.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.52 m³·mol⁻¹	ChemAxon
Polarizability	25.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062191

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111287

KEGG Compound ID

C04064

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125004

PDB ID

IP2

ChEBI ID

18156

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate (CFc000042603)

MOL for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

3D MOL for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

3D SDF for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

3D-SDF for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

PDB for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

3D PDB for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

SMILES for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

INCHI for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

Structure for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)

3D Structure for CFc000042603 (1-phosphatidyl-1D-myo-inositol-3,4-bisphosphate)