Showing metabocard for PE(DiMe(11,5)/DiMe(13,5)) (BMDB0066047)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:42:24 UTC
Update Date2020-04-22 16:09:23 UTC
BMDB IDBMDB0066047
Secondary Accession Numbers
  • BMDB66047
Metabolite Identification
Common NamePE(DiMe(11,5)/DiMe(13,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(DiMe(11,5)/DiMe(13,5))SMPDB
Phosphatidylethanolamine(11D5/13D5)SMPDB
Phosphatidylethanolamine(DiMe(11,5)/DiMe(13,5))SMPDB
PE(11D5/13D5)SMPDB
Chemical FormulaC51H90NO10P
Average Molecular Weight908.2348
Monoisotopic Molecular Weight907.630234617
IUPAC Name(2-aminoethoxy)[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCCN)O1
InChI Identifier
InChI=1S/C51H90NO10P/c1-7-9-25-31-46-41(3)43(5)48(61-46)33-27-21-17-13-11-12-14-20-24-30-36-51(54)60-45(40-59-63(55,56)58-38-37-52)39-57-50(53)35-29-23-19-16-15-18-22-28-34-49-44(6)42(4)47(62-49)32-26-10-8-2/h45H,7-40,52H2,1-6H3,(H,55,56)/t45-/m1/s1
InChI KeyITYKVNCCHSCSRQ-WBVITSLISA-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
logP7.9ALOGPS
logP14.03ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.66 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity255.8 m³·mol⁻¹ChemAxon
Polarizability111.64 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, Positivesplash10-0006-9004020011-272f891edf4b2df2261aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9102000010-690831f414993030d2e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9003101200-a92a7d6f1a1ac32bf3d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-055b-1109020011-93a7485e8d7d0d9875ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004m-5509010010-f05eb0bf554414e7af14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9202000000-4f89dda644a289b99acaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0003000009-2bb2f3607f0cf7b52a69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0003000009-2bb2f3607f0cf7b52a69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-0109030003-f2495de9751382fc56caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000119-404a8294355aaea2b726View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0000360916-132aa0dc464ed21dd048View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-0000360911-4045ce1da8342d5d7c5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000109-96242732c32fd5639f51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-0000000229-d2fa6b6c809a4c1e3c58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0100030191-3dc16440658cd69c033aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061482
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