ChemFOnt: Showing chemical card for 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol (CFc000042994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:48 UTC

Chemfont ID

CFc000042994

Molecule Identification

Common Name

1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol

Definition

1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₃H₈₃O₁₃P

Average Molecular Weight

839.098

Monoisotopic Molecular Weight

838.557129731

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40+,41-,42-,43?/m1/s1

InChI Key

NEXFZIYXCPIHEF-XVQBWIJQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

Diacylglycerophosphoinositol
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Dicarboxylic acid or derivatives
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062582)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00076 g/L	ALOGPS
logP	7.22	ALOGPS
logP	9.88	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	219.77 m³·mol⁻¹	ChemAxon
Polarizability	99.81 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

HMDB0062582

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

71296230

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol (CFc000042994)

MOL for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

3D MOL for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

3D SDF for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

3D-SDF for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

PDB for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

3D PDB for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

SMILES for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

INCHI for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

Structure for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)

3D Structure for CFc000042994 (1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol)