Bovine Metabolome Database: Showing metabocard for PE(MonoMe(11,3)/MonoMe(9,5)) (BMDB0066089)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 17:43:08 UTC

Update Date

2020-04-22 16:09:39 UTC

BMDB ID

BMDB0066089

Secondary Accession Numbers

BMDB66089

Metabolite Identification

Common Name

PE(MonoMe(11,3)/MonoMe(9,5))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PE(MonoMe(11,3)/MonoMe(9,5))	SMPDB
Phosphatidylethanolamine(11M3/9M5)	SMPDB
Phosphatidylethanolamine(MonoMe(11,3)/MonoMe(9,5))	SMPDB
PE(11M3/9M5)	SMPDB

Chemical Formula

C₄₃H₇₄NO₁₀P

Average Molecular Weight

796.0221

Monoisotopic Molecular Weight

795.505034105

IUPAC Name

(2-aminoethoxy)[(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C

InChI Identifier

InChI=1S/C43H74NO10P/c1-5-7-18-24-38-32-36(4)41(53-38)26-20-15-12-13-17-22-28-43(46)54-39(34-51-55(47,48)50-30-29-44)33-49-42(45)27-21-16-11-9-8-10-14-19-25-40-35(3)31-37(52-40)23-6-2/h31-32,39H,5-30,33-34,44H2,1-4H3,(H,47,48)/t39-/m1/s1

InChI Key

IINUPOOZFQMYDP-LDLOPFEMSA-N

Chemical Taxonomy

Description

This compound 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
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
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.98	ALOGPS
logP	10.33	ChemAxon
logS	-5.4	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	160.66 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	218.11 m³·mol⁻¹	ChemAxon
Polarizability	94.41 Å³	ChemAxon
Number of Rings	2	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, Positive	splash10-014i-0000001090-465c93b833a4860161b0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0000002290-6df1c849105308c79ef8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0100101910-d54000a634137821ceef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0001000900-429ed7d062906b5b848a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0001000900-429ed7d062906b5b848a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0309110600-29ff4b735335b602af6c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000001900-45e728092948a8cab29f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0001119700-083aa6dead0c3b159b92	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0001119300-61702fca0140bd1633db	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

HMDB0061524

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

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PE(MonoMe(11,3)/MonoMe(9,5)) (BMDB0066089)

Structure for BMDB0066089 (PE(MonoMe(11,3)/MonoMe(9,5)))