ContaminantDB: PE-NMe2(16:0/16:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 18:49:21 UTC

Update Date

2016-11-09 01:22:08 UTC

Accession Number

CHEM039784

Identification

Common Name

PE-NMe2(16:0/16:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DP(Me)2-pe	MeSH
alpha-Dimethyl dipalmitoylphosphatidylethanolamine	MeSH
L-alpha-Dipalmitoyl(dimethyl)phosphatidylethanolamine	MeSH

Chemical Formula

C₃₉H₇₈NO₈P

Average Molecular Mass

720.012 g/mol

Monoisotopic Mass

719.547 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

Traditional Name

(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1

InChI Key

SKWDCOTXHWCSGS-DIPNUNPCSA-N

Chemical Taxonomy

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

Diacylglycerophosphoethanolamines (LMGP02010325 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.0e-05 g/L	ALOGPS
logP	8.59	ALOGPS
logP	10.8	ChemAxon
logS	-7	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	40	ChemAxon
Refractivity	201.07 m³·mol⁻¹	ChemAxon
Polarizability	88.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, positive	splash10-00di-0200020900-212340765a3d0ad19d02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-0fk9-0700090100-f26610dd9f7142c98e8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 40V, positive	splash10-0uk9-1400090000-0983c50adb43d5b6863d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 51V, positive	splash10-0uk9-3400090000-b72a5028c87b8d43a7fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 61V, positive	splash10-0fk9-9400030000-1d919c5bf3a9adb440ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 71V, positive	splash10-05fr-9200000000-e279c57ecf9f4159477e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 82V, positive	splash10-00di-9100000000-4956c6322c01ee8674d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 92V, positive	splash10-00di-9100000000-25e31633d0082d32cd8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 103V, positive	splash10-00di-9000000000-8e2ee823b2092d5e040a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 123V, positive	splash10-00di-9000000000-c6285c5a2fef44432184	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-0udi-0000090000-1aa03684f14413ff700f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-03di-0002900000-532b65cc83664db9c78e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-000i-0090000000-835cd48f9cbda92eb9f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 28V, positive	splash10-0006-0000000900-9f2fd05449c061a57d1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 37V, positive	splash10-0006-3000000900-ed1683878fa490deaf0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 47V, positive	splash10-00di-9000000100-9741385092c10ce30a93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 57V, positive	splash10-00di-9000000000-91a71abe9394ac95942c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 66V, positive	splash10-00di-9000000000-8864bfc29991871eea42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 76V, positive	splash10-00di-9000000000-161b4e3b1c171eec655d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-0udi-0000119000-51972623c434583ab038	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-014i-0049000000-7ef91383f8c46775c7ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-0udi-0000049000-f99e406f61093448aca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0100000900-0964288d707bd2805709	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-6590520500-fd469dbd549dd4ecb29b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9741100000-24f5e33f107d038aef07	Spectrum