ChemFOnt: Showing chemical card for 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate (CFc000042739)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:24 UTC

Chemfont ID

CFc000042739

Molecule Identification

Common Name

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

Definition

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
{[3-({[2,3-bis(formyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate	Generator
1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphoric acid	Generator

Chemical Formula

C₁₁H₂₁O₁₉P₃

Average Molecular Weight

550.191

Monoisotopic Molecular Weight

549.98898945

IUPAC Name

{[4-({[2,3-bis(formyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

(4-{[2,3-bis(formyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(O)C1OP(O)(=O)OCC(COC=O)OC=O

InChI Identifier

InChI=1S/C11H21O19P3/c12-3-25-1-5(26-4-13)2-27-33(23,24)30-9-6(14)7(15)10(28-31(17,18)19)11(8(9)16)29-32(20,21)22/h3-11,14-16H,1-2H2,(H,23,24)(H2,17,18,19)(H2,20,21,22)

InChI Key

JACRVMAFUDKXJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Phosphatidylinositol-4,5-bisphosphates

Alternative Parents

Substituents

Diacylglycerophosphoinositol-4,5-bisphosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Monoalkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062327)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-4.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	302.57 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	94.45 m³·mol⁻¹	ChemAxon
Polarizability	41.95 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

HMDB0062327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74886499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75106993

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate (CFc000042739)

MOL for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

3D MOL for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

3D SDF for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

3D-SDF for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

PDB for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

3D PDB for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

SMILES for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

INCHI for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

Structure for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)

3D Structure for CFc000042739 (1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate)