Bovine Metabolome Database: Showing metabocard for 3-Sn-phosphatidylethanolamine (BMDB0096111)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:01:23 UTC

Update Date

2020-04-22 18:56:07 UTC

BMDB ID

BMDB0096111

Secondary Accession Numbers

BMDB96111

Metabolite Identification

Common Name

3-Sn-phosphatidylethanolamine

Description

3-Sn-phosphatidylethanolamine, also known as 3PE, belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Based on a literature review a small amount of articles have been published on 3-Sn-phosphatidylethanolamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Azaniumylethyl [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] phosphate	HMDB
3PE	HMDB
(2-Aminoethoxy)[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinate	HMDB

Chemical Formula

C₃₇H₇₄NO₈P

Average Molecular Weight

691.9591

Monoisotopic Molecular Weight

691.515204861

IUPAC Name

(2-aminoethoxy)[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)

InChI Key

RFJQNULIDFTTLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Intracellular membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.1	ALOGPS
logP	10.45	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	191 m³·mol⁻¹	ChemAxon
Polarizability	85.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0030009000-7afb12c6b041105990c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0030009000-7afb12c6b041105990c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003u-0190303000-135217e3eb23caae22ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000019000-9ed53d8418cab57ddd34	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-0011697000-2a7126832e1c5328a1f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0011693000-c77ae7c5971d8bc6285f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000010900-bb7978dcbee6464346df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0000022900-6efdc1241c22750b2501	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0101119100-d2d0f98e110799bce34b	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Intracellular membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0029174

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111657

KNApSAcK ID

Not Available

Chemspider ID

7825683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9546733

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Sn-phosphatidylethanolamine (BMDB0096111)

Structure for BMDB0096111 (3-Sn-phosphatidylethanolamine)