Showing metabocard for PE(DiMe(9,3)/DiMe(11,3)) (BMDB0066063)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:42:41 UTC
Update Date2020-04-22 16:09:29 UTC
BMDB IDBMDB0066063
Secondary Accession Numbers
  • BMDB66063
Metabolite Identification
Common NamePE(DiMe(9,3)/DiMe(11,3))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(DiMe(9,3)/DiMe(11,3))SMPDB
Phosphatidylethanolamine(9D3/11D3)SMPDB
Phosphatidylethanolamine(DiMe(9,3)/DiMe(11,3))SMPDB
PE(9D3/11D3)SMPDB
Chemical FormulaC43H74NO10P
Average Molecular Weight796.0221
Monoisotopic Molecular Weight795.505034105
IUPAC Name(2-aminoethoxy)[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3,4-dimethyl-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-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCCN)O1
InChI Identifier
InChI=1S/C43H74NO10P/c1-7-23-38-33(3)35(5)40(53-38)25-19-15-11-9-10-12-18-22-28-43(46)52-37(32-51-55(47,48)50-30-29-44)31-49-42(45)27-21-17-14-13-16-20-26-41-36(6)34(4)39(54-41)24-8-2/h37H,7-32,44H2,1-6H3,(H,47,48)/t37-/m1/s1
InChI KeyRLPARTUZNJZBQS-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
logP6.75ALOGPS
logP10.47ChemAxon
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
Refractivity218.99 m³·mol⁻¹ChemAxon
Polarizability94.27 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, Positivesplash10-014i-0000001090-465c93b833a4860161b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-0000002290-6df1c849105308c79ef8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0100301910-1bd6823f96b3c2795dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0011000900-59a36a00430e238f6e70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0011000900-59a36a00430e238f6e70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-0399330600-098de4bbc27b2a0fd8c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000001900-45e728092948a8cab29fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0003339700-d919f27916de87d1effdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0003339300-10761b48b8412fe94e16View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061498
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