Showing metabocard for PE(MonoMe(13,5)/MonoMe(13,5)) (BMDB0066106)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:43:26 UTC
Update Date2020-04-22 16:09:45 UTC
BMDB IDBMDB0066106
Secondary Accession Numbers
  • BMDB66106
Metabolite Identification
Common NamePE(MonoMe(13,5)/MonoMe(13,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(MonoMe(13,5)/MonoMe(13,5))SMPDB
Phosphatidylethanolamine(13M5/13M5)SMPDB
Phosphatidylethanolamine(MonoMe(13,5)/MonoMe(13,5))SMPDB
PE(13M5/13M5)SMPDB
Chemical FormulaC51H90NO10P
Average Molecular Weight908.2348
Monoisotopic Molecular Weight907.630234617
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2,3-bis({[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C
InChI Identifier
InChI=1S/C51H90NO10P/c1-5-7-25-31-45-39-43(3)48(60-45)33-27-21-17-13-9-11-15-19-23-29-35-50(53)57-41-47(42-59-63(55,56)58-38-37-52)62-51(54)36-30-24-20-16-12-10-14-18-22-28-34-49-44(4)40-46(61-49)32-26-8-6-2/h39-40,47H,5-38,41-42,52H2,1-4H3,(H,55,56)/t47-/m1/s1
InChI KeyXBSWWNAOCKLXBI-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
logP8.23ALOGPS
logP13.89ChemAxon
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
Refractivity254.92 m³·mol⁻¹ChemAxon
Polarizability111.18 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, Positivesplash10-0006-9002020111-4169fc326a0818b0e5dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9101110110-039d1acabae62299e7d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9002401200-64a31163611dccfb4a68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-1109030022-23d4c767cebcc1f3821aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fu-6509010010-8ee042a9ed4d95df66b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9201000000-4238b3b208bfedc663c8View 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-0100010191-82c9d0ee6ac95cac5719View 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, Positivesplash10-066r-0000130916-090aeebb36e34e73c139View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000130911-308c6aedaa9ce6aa77a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001000009-9334881eb50a9d361546View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0001000009-9334881eb50a9d361546View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-0309030006-de6195f19ff2cb47ac15View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061541
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