ContaminantDB: PE-NMe(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 18:49:23 UTC

Update Date

2016-11-09 01:22:08 UTC

Accession Number

CHEM039785

Identification

Common Name

PE-NMe(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
alpha-Monomethyl dipalmitoylphosphatidylethanolamine	MeSH, HMDB
DP(Me)pe	MeSH, HMDB

Chemical Formula

C₃₈H₇₆NO₈P

Average Molecular Mass

705.986 g/mol

Monoisotopic Mass

705.531 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1

InChI Key

QSBINWBNXWAVAK-PSXMRANNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

Monomethylphosphatidylethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Secondary aliphatic amine
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 (LMGP02010337 )

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	5.5e-05 g/L	ALOGPS
logP	8.49	ALOGPS
logP	10.67	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	195.78 m³·mol⁻¹	ChemAxon
Polarizability	87.08 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 19V, positive	splash10-0a4i-0000000900-74c2a17ee8a050244ddc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, positive	splash10-0pcr-0900040800-bb740f8bad5a5460c3f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, positive	splash10-001i-0900020000-49fdf2cdcd5934eecb86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 49V, positive	splash10-001i-0900010000-ce07173cbdabd0e61e55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, positive	splash10-001i-1900000000-20558dd32e9159240195	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 69V, positive	splash10-001i-2900000000-bffb08a2a4b82beaf9fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 79V, positive	splash10-001i-4900000000-3c72adb95f307ff4be81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 88V, positive	splash10-001i-5900000000-cd5c9357aa87d362401d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 98V, positive	splash10-001r-6900000000-ee4e2718fe9bacbf0472	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 118V, positive	splash10-0080-9800000000-5a547a7b9809b548df52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 148V, positive	splash10-00dr-9500000000-8506b810ea7e72583167	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 179V, positive	splash10-00ds-9300000000-25c7b2e63cfd7905315c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 218V, positive	splash10-006t-9100000000-ae107bb2588527e60143	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 258V, positive	splash10-0002-9000000000-840e349154b0295fc31a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 318V, positive	splash10-0002-9000000000-2feda801a4c3a2415708	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 49V, positive	splash10-0udi-0000090000-6930912891e0cd057b6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 49V, positive	splash10-000i-0090000000-65ff9dc5edb4eeddcda1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 49V, positive	splash10-0udi-0003900000-178054f64762dc8354cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 49V, positive	splash10-004i-0009000000-6f902c70c19ad125df4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0200002900-adf715e3083e3f27c0c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-6971611400-26749e0749105a9236c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9630000000-5955ed9f8814d401e667	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3100022900-9369004f3acb044a439a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200053000-e40d1ce4f547db7c4c4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6920000000-4ddeb632bd677fafbe4f	Spectrum