Showing metabocard for PE(MonoMe(13,5)/DiMe(9,5)) (BMDB0066103)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:43:22 UTC
Update Date2020-04-22 16:09:44 UTC
BMDB IDBMDB0066103
Secondary Accession Numbers
  • BMDB66103
Metabolite Identification
Common NamePE(MonoMe(13,5)/DiMe(9,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DG(MonoMe(13,5)/DiMe(9,5)/0:0)SMPDB
Dag(13M5/9D5)SMPDB
Dag(MonoMe(13,5)/DiMe(9,5))SMPDB
Diacylglycerol(13M5/9D5)SMPDB
Diacylglycerol(MonoMe(13,5)/DiMe(9,5))SMPDB
DiglycerideSMPDB
DG(13M5/9D5/0:0)SMPDB
PE(MonoMe(13,5)/DiMe(9,5))SMPDB
Phosphatidylethanolamine(13M5/9D5)SMPDB
Phosphatidylethanolamine(MonoMe(13,5)/DiMe(9,5))SMPDB
PE(13M5/9D5)SMPDB
Chemical FormulaC48H84NO10P
Average Molecular Weight866.155
Monoisotopic Molecular Weight865.583284425
IUPAC Name(2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[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)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C
InChI Identifier
InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-14-12-10-11-13-15-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49)58-48(51)33-27-21-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1
InChI KeySWGHXDZVLCABGZ-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
logP7.67ALOGPS
logP12.62ChemAxon
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
Refractivity241.55 m³·mol⁻¹ChemAxon
Polarizability104.94 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, Positivesplash10-0006-9004020120-a2dbf9c33caae1f6ee6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9112000010-20f8a3c52aebdc7da8fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9112200100-04fabf0033846340bc35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-1109020030-e9008752035f6e7b9358View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fu-5509010010-5607877df26ac19e57e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9201000000-0a91285c5ee7fea77d72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000190-3639f3d90367e0f3e777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0000000190-afe0b8afcf23d46fb915View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0100110190-d19a0df33bff9dfd6257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0003000090-2da7fb51ff311b166473View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0003000090-2da7fb51ff311b166473View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-0109030030-985c3016299d3f7d0fe8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000190-d4e2f94d40ef83d4bdaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0001160970-8da55aa36beddfd4c52bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0001160930-c11157d31e7a8eef0bcaView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061538
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