Showing metabocard for PE(DiMe(9,3)/MonoMe(11,3)) (BMDB0066068)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:42:46 UTC
Update Date2020-04-22 16:09:31 UTC
BMDB IDBMDB0066068
Secondary Accession Numbers
  • BMDB66068
Metabolite Identification
Common NamePE(DiMe(9,3)/MonoMe(11,3))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(DiMe(9,3)/MonoMe(11,3))SMPDB
Phosphatidylethanolamine(9D3/11M3)SMPDB
Phosphatidylethanolamine(DiMe(9,3)/MonoMe(11,3))SMPDB
PE(9D3/11M3)SMPDB
Chemical FormulaC42H72NO10P
Average Molecular Weight781.9955
Monoisotopic Molecular Weight781.489384041
IUPAC Name(2-aminoethoxy)[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCCN)=C1C
InChI Identifier
InChI=1S/C42H72NO10P/c1-6-22-36-30-33(3)38(51-36)24-18-14-10-8-9-11-17-21-27-42(45)52-37(32-50-54(46,47)49-29-28-43)31-48-41(44)26-20-16-13-12-15-19-25-40-35(5)34(4)39(53-40)23-7-2/h30,37H,6-29,31-32,43H2,1-5H3,(H,46,47)/t37-/m1/s1
InChI KeyXPGQMTGMWSPEBU-DIPNUNPCSA-N
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Intracellular membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.64ALOGPS
logP9.96ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.66 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity213.95 m³·mol⁻¹ChemAxon
Polarizability92.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9040200200-c6991fb33b3fd5072d14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9230000100-f865d6c942c35cd3c507View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9332000000-59420ad726e4e2061cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-1293300400-a3d33f526c157252937fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-5590200100-72165f66e9349279ba08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9210000000-f1f555d7e795a4a0dd23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0011000900-7cdfd544191241574330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0011000900-7cdfd544191241574330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-0399410600-d19a78256dc6a1ea3c1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000001900-fd0e0d334629c2b3341dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0003419700-c32aab6259b21a9b7f03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0003419300-9114873f695361186fe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000001090-f294c2d0d1ad6224713eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0000002290-23b405f722a3a21a7361View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100301910-0cfd88cd6b20de0edf81View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061503
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available