ChemFOnt: Showing chemical card for Dimyristoyl phosphatidic acid (CFc000230945)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:55 UTC

Chemfont ID

CFc000230945

Molecule Identification

Common Name

Dimyristoyl phosphatidic acid

Definition

dimyristoyl phosphatidic acid belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. Based on a literature review a significant number of articles have been published on dimyristoyl phosphatidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-((Phosphonooxy)methyl)ethylene dimyristate	ChEBI
Dimyristoylphosphatidic acid	ChEBI
Tetradecanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester	ChEBI
1-((Phosphonooxy)methyl)ethylene dimyristic acid	Generator
Dimyristoylphosphatidate	Generator
Tetradecanoate, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester	Generator
Dimyristoyl phosphatidate	Generator
DMSPTA	MeSH
L-alpha-Dimyristoylphosphatidic acid	MeSH
Dimyristoylphosphatidic acid, (R)-isomer	MeSH
Dimyristoylphosphatidic acid, barium salt, (R)-isomer	MeSH

Chemical Formula

C₃₁H₆₁O₈P

Average Molecular Weight

592.795

Monoisotopic Molecular Weight

592.410405922

IUPAC Name

[2,3-bis(tetradecanoyloxy)propoxy]phosphonic acid

Traditional Name

DMPA

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)

InChI Key

OZSITQMWYBNPMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-diacylglycerol-3-phosphates

Alternative Parents

Substituents

1,2-diacylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidic acid (CHEBI:62085 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	7.58	ALOGPS
logP	10.1	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	160.17 m³·mol⁻¹	ChemAxon
Polarizability	72.03 Å³	ChemAxon
Number of Rings	0	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

HMDB0251413

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

62085

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dimyristoyl phosphatidic acid (CFc000230945)

MOL for CFc000230945 (Dimyristoyl phosphatidic acid)

3D MOL for CFc000230945 (Dimyristoyl phosphatidic acid)

3D SDF for CFc000230945 (Dimyristoyl phosphatidic acid)

3D-SDF for CFc000230945 (Dimyristoyl phosphatidic acid)

PDB for CFc000230945 (Dimyristoyl phosphatidic acid)

3D PDB for CFc000230945 (Dimyristoyl phosphatidic acid)

SMILES for CFc000230945 (Dimyristoyl phosphatidic acid)

INCHI for CFc000230945 (Dimyristoyl phosphatidic acid)

Structure for CFc000230945 (Dimyristoyl phosphatidic acid)

3D Structure for CFc000230945 (Dimyristoyl phosphatidic acid)