Showing metabocard for PE(MonoMe(9,5)/MonoMe(13,5)) (BMDB0066115)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:43:35 UTC
Update Date2020-04-22 16:09:49 UTC
BMDB IDBMDB0066115
Secondary Accession Numbers
  • BMDB66115
Metabolite Identification
Common NamePE(MonoMe(9,5)/MonoMe(13,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PE(MonoMe(9,5)/MonoMe(13,5))SMPDB
Phosphatidylethanolamine(9M5/13M5)SMPDB
Phosphatidylethanolamine(MonoMe(9,5)/MonoMe(13,5))SMPDB
PE(9M5/13M5)SMPDB
Chemical FormulaC47H82NO10P
Average Molecular Weight852.1284
Monoisotopic Molecular Weight851.567634361
IUPAC Name(2-aminoethoxy)[(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]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)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C
InChI Identifier
InChI=1S/C47H82NO10P/c1-5-7-21-27-41-35-39(3)44(56-41)29-23-17-13-11-9-10-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-8-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1
InChI KeyXHRKARRIWCHBLV-VZUYHUTRSA-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
logP7.63ALOGPS
logP12.11ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.66 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity236.51 m³·mol⁻¹ChemAxon
Polarizability103.08 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, Positivesplash10-0006-9013110120-5008a9fe8b3dd6125b95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9112000100-04ce652b1c52e8c5a601View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9115003100-e167f39b7b70696fe6f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k9i-1149210040-4bef9a2114858b9faaa7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvu-8749110010-e6b7648317493dfa1d7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9201000000-22b9ef79d100c835431fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000190-960799ff36dc1b7ccd31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-0000000190-7d42cc221de19768a0d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0100110190-e267caaaf61c616a2268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000190-07e14f56b72c7a0bd2b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0001340970-4b638de98ece7f2d6dbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0001340930-ea1b15cf4e1359120da2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0003000090-d5cfc679d1172b556cb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0003000090-d5cfc679d1172b556cb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nmi-0109020030-fb565a1400354ab4f87bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061550
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