ChemFOnt: Showing chemical card for PE-NMe2(9D5/9D5) (CFc000095139)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:07:19 UTC

Chemfont ID

CFc000095139

Molecule Identification

Common Name

PE-NMe2(9D5/9D5)

Definition

PE-NMe2(9D5/9D5) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe2(9D5/9D5), in particular, consists of one chain of 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R)-2,3-Bis({[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy][2-(dimethylamino)ethoxy]phosphinate	Generator
PE-NMe2(DiMe(9,5)/DiMe(9,5))	SMPDB
DMPE(9D5/9D5)	SMPDB
DMPE(DiMe(9,5)/DiMe(9,5))	SMPDB
dimethylphosphatidylethanolamine	SMPDB
N-dimethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-dimethylethanolamine	SMPDB
phosphatidyl-N,N-dimethylethanolamine	SMPDB
PE-NMe2(9D5/9D5)	SMPDB

Chemical Formula

C₄₇H₈₂NO₁₀P

Average Molecular Weight

852.144

Monoisotopic Molecular Weight

851.567634842

IUPAC Name

[(2R)-2,3-bis({[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy][2-(dimethylamino)ethoxy]phosphinic acid

Traditional Name

(2R)-2,3-bis({[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy(2-(dimethylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

InChI Identifier

InChI=1S/C47H82NO10P/c1-9-11-21-27-42-37(3)39(5)44(57-42)29-23-17-13-15-19-25-31-46(49)53-35-41(36-55-59(51,52)54-34-33-48(7)8)56-47(50)32-26-20-16-14-18-24-30-45-40(6)38(4)43(58-45)28-22-12-10-2/h41H,9-36H2,1-8H3,(H,51,52)/t41-/m1/s1

InChI Key

KFOLNTVNCLNSDZ-VQJSHJPSSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Dimethylphosphatidylethanolamines

Alternative Parents

Substituents

Dimethylphosphatidylethanolamine
Furanoid fatty acid
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Heteroaromatic compound
Furan
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0114730)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(9D5/9D5) (PathBank: SMP0030281)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	7.55	ALOGPS
logP	11.7	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.88 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	238.26 m³·mol⁻¹	ChemAxon
Polarizability	103.14 Å³	ChemAxon
Number of Rings	2	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

HMDB0114730

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for PE-NMe2(9D5/9D5) (CFc000095139)

MOL for CFc000095139 (PE-NMe2(9D5/9D5))

3D MOL for CFc000095139 (PE-NMe2(9D5/9D5))

3D SDF for CFc000095139 (PE-NMe2(9D5/9D5))

3D-SDF for CFc000095139 (PE-NMe2(9D5/9D5))

PDB for CFc000095139 (PE-NMe2(9D5/9D5))

3D PDB for CFc000095139 (PE-NMe2(9D5/9D5))

SMILES for CFc000095139 (PE-NMe2(9D5/9D5))

INCHI for CFc000095139 (PE-NMe2(9D5/9D5))

Structure for CFc000095139 (PE-NMe2(9D5/9D5))

3D Structure for CFc000095139 (PE-NMe2(9D5/9D5))