Showing Compound PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z)) (FDB095618)

Record Information

Version

1.0

Creation date

2019-10-22 20:56:20 UTC

Update date

2020-04-06 23:43:36 UTC

Primary ID

FDB095618

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z))

Description

PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and 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(18:3(6Z,9Z,12Z)/20:1(11Z)), in particular, consists of one 6Z,9Z,12Z-octadecatrienoyl chain to the C-1 atom, and one 11Z-eicosenoyl to the C-2 atom. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-gamma-Linolenoyl-2-eicosenoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine	HMDB
[2-(Dimethylamino)ethoxy]({2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinate	HMDB
Dimethylphosphatidylethanolamine	HMDB
DMPE(18:3(6Z,9Z,12Z)/20:1(11Z))	HMDB
DMPE(18:3/20:1)	HMDB
DMPE(18:3n6/20:1n9)	HMDB
DMPE(18:3W6/20:1W9)	HMDB
DMPE(38:4)	HMDB
N-Dimethylphosphatidylethanolamine	HMDB
PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z))	SMPDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	9.13	ALOGPS
logP	12.02	ChemAxon
logS	-7.3	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	111.6 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	233.15 m³·mol⁻¹	ChemAxon
Polarizability	97.5 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

Chemical Formula

C45H82NO8P

IUPAC name

[2-(dimethylamino)ethoxy]({2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

InChI Identifier

InChI=1S/C45H82NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h14,16,19-21,23,27,29,43H,5-13,15,17-18,22,24-26,28,30-42H2,1-4H3,(H,49,50)/b16-14-,21-19-,23-20-,29-27-

InChI Key

YVCMAGOVEHZYKQ-CJXSULJVSA-N

Isomeric SMILES

[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

Average Molecular Weight

796.124

Monoisotopic Molecular Weight

795.577805602

Classification

Description

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
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4100003900-236f21a8df1c1ac03685	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200007300-f69ec61bbc4f395fe269	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4920000000-1b841ea1585b184c8c7a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0200000900-4cb0efc222c47db22adf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r3-6696511200-d159597d3dcb96499d58	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9732100000-c7709958dbf6089389f4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Abiyuch	Expected but not quantified	Not Available	PATHBANK
Acerola	Expected but not quantified	Not Available	PATHBANK
Acorn	Expected but not quantified	Not Available	PATHBANK
Acorn squash	Expected but not quantified	Not Available	PATHBANK
Adzuki bean	Expected but not quantified	Not Available	PATHBANK
Agave	Expected but not quantified	Not Available	PATHBANK
Alaska blueberry	Expected but not quantified	Not Available	PATHBANK
Alaska wild rhubarb	Expected but not quantified	Not Available	PATHBANK
Albizia gummifera	Expected but not quantified	Not Available	PATHBANK
Alfalfa	Expected but not quantified	Not Available	PATHBANK