Showing metabocard for PE(DiMe(13,5)/MonoMe(13,5)) (BMDB0066061)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:42:39 UTC
Update Date2020-04-22 16:09:28 UTC
BMDB IDBMDB0066061
Secondary Accession Numbers
  • BMDB66061
Metabolite Identification
Common NamePE(DiMe(13,5)/MonoMe(13,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(DiMe(13,5)/MonoMe(13,5))SMPDB
Phosphatidylethanolamine(13D5/13M5)SMPDB
Phosphatidylethanolamine(DiMe(13,5)/MonoMe(13,5))SMPDB
PE(13D5/13M5)SMPDB
Chemical FormulaC52H92NO10P
Average Molecular Weight922.2613
Monoisotopic Molecular Weight921.645884681
IUPAC Name(2-aminoethoxy)[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C
InChI Identifier
InChI=1S/C52H92NO10P/c1-6-8-26-32-46-40-43(3)48(61-46)33-28-22-18-14-10-13-17-21-25-31-37-52(55)62-47(42-60-64(56,57)59-39-38-53)41-58-51(54)36-30-24-20-16-12-11-15-19-23-29-35-50-45(5)44(4)49(63-50)34-27-9-7-2/h40,47H,6-39,41-42,53H2,1-5H3,(H,56,57)/t47-/m1/s1
InChI KeySFDVEJFAUFZEKM-QZNUWAOFSA-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
logP8.19ALOGPS
logP14.4ChemAxon
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 Count45ChemAxon
Refractivity259.96 m³·mol⁻¹ChemAxon
Polarizability113.65 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, Positivesplash10-0006-9004020002-88e98f447ac32e90fcc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9203000110-87bc813fb53a115d1a71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9204200200-6bb9aa4b1f2ef81995bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adi-1109020012-f95962fe2d1594abc0f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5409010000-bc9dd20f204bcedf16d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9202000000-bb903fb14367a4df6a89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0003000009-419c97385fe0081c6278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0003000009-419c97385fe0081c6278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03mi-0109030003-df7a9758ca688c750397View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000019-d64e0100f79b5ede2ce1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-0000000019-de223c3d8f293835a0a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0100020019-7126d97e7339b266ad67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000109-1d802e472be6fb8f0018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-0000360907-67acbdf25d76b604ac65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000360903-7f73872d6c145f158b85View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061496
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