Showing metabocard for PS(DiMe(13,5)/DiMe(13,5)) (BMDB0066137)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:43:58 UTC
Update Date2020-04-22 16:09:57 UTC
BMDB IDBMDB0066137
Secondary Accession Numbers
  • BMDB66137
Metabolite Identification
Common NamePS(DiMe(13,5)/DiMe(13,5))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phosphatidylserine(13D5/13d5)HMDB
Phosphatidylserine(dime(13,5)/dime(13,5))HMDB
PS(13D5/13D5)HMDB
Chemical FormulaC54H94NO12P
Average Molecular Weight980.315
Monoisotopic Molecular Weight979.651364469
IUPAC Name2-amino-3-({[2,3-bis({[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name2-amino-3-{[2,3-bis({[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy})propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1
InChI Identifier
InChI=1S/C54H94NO12P/c1-7-9-27-33-48-42(3)44(5)50(66-48)35-29-23-19-15-11-13-17-21-25-31-37-52(56)62-39-46(40-63-68(60,61)64-41-47(55)54(58)59)65-53(57)38-32-26-22-18-14-12-16-20-24-30-36-51-45(6)43(4)49(67-51)34-28-10-8-2/h46-47H,7-41,55H2,1-6H3,(H,58,59)(H,60,61)
InChI KeyFCNURIXTSOPMGD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
Alternative Parents
Substituents
  • Diacyl-glycerol-3-phosphoserine
  • Furanoid fatty acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary amine
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP4.69ALOGPS
logP13.96ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area197.96 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity270.83 m³·mol⁻¹ChemAxon
Polarizability119.4 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, Positivesplash10-0uxr-9000000106-60932d979b0c307176aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000002-e939dce87868e3c1a63bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1090000113-4a1069bc5ac2b11dd6e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000109-a2131f2cce979a384062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0000103916-688cf0ac68c5f7ec05f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000103911-dd96a1894e9cb9844d23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000009-b7c4b5ba8d6be97c043eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000019-8932aa05ff30597ec922View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01tc-0106070096-5fe19322a70112e84a19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-0000000999-a756f868587da90cbeb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000e-0900000999-e8079a4b83ae608204adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000e-0900000999-e8079a4b83ae608204adView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061572
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