ChemFOnt: Showing chemical card for 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol (CFc000043189)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:08 UTC

Chemfont ID

CFc000043189

Molecule Identification

Common Name

1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol

Definition

1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R)-2-Hydroxy-3-(octadecanoyloxy)propoxy]({[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate	Generator

Chemical Formula

C₂₇H₅₃O₁₂P

Average Molecular Weight

600.683

Monoisotopic Molecular Weight

600.327464145

IUPAC Name

[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]({[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy([(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC1([H])[C@]([H])(O)[C@@]([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23-,24+,25-,26-,27?/m1/s1

InChI Key

MXAFDFDAIFZFET-QIEOIKHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-acyl-sn-glycerol-3-phosphoinositols

Alternative Parents

Substituents

1-acyl-sn-glycerol-3-phosphoinositol
Inositol phosphate
Dialkyl phosphate
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062777)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	146.18 m³·mol⁻¹	ChemAxon
Polarizability	66.65 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

HMDB0062777

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol (CFc000043189)

MOL for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

3D MOL for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

3D SDF for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

3D-SDF for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

PDB for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

3D PDB for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

SMILES for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

INCHI for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

Structure for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)

3D Structure for CFc000043189 (1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol)