Showing metabocard for PS(MonoMe(13,5)/DiMe(11,3)) (BMDB0066180)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:44:43 UTC
Update Date2020-04-22 16:10:13 UTC
BMDB IDBMDB0066180
Secondary Accession Numbers
  • BMDB66180
Metabolite Identification
Common NamePS(MonoMe(13,5)/DiMe(11,3))
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phosphatidylserine(13m5/11d3)HMDB
Phosphatidylserine(monome(13,5)/dime(11,3))HMDB
PS(13M5/11D3)HMDB
Chemical FormulaC49H84NO12P
Average Molecular Weight910.18
Monoisotopic Molecular Weight909.573114147
IUPAC Name2-amino-3-{[(2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid
Traditional Name2-amino-3-[(2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1
InChI Identifier
InChI=1S/C49H84NO12P/c1-6-8-23-29-41-34-38(3)44(60-41)30-24-19-15-11-9-10-12-17-21-26-32-47(51)57-35-42(36-58-63(55,56)59-37-43(50)49(53)54)61-48(52)33-27-22-18-14-13-16-20-25-31-46-40(5)39(4)45(62-46)28-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)
InChI KeyLKBZVRBGIVVNKG-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
logP4.24ALOGPS
logP11.67ChemAxon
logS-5.5ALOGPS
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 Count42ChemAxon
Refractivity247.38 m³·mol⁻¹ChemAxon
Polarizability108.41 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, Positivesplash10-00or-0000000999-5c2f2fe3c2db7d5fc48fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-0900000999-f27c49fcf7922c7d64f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-0900000999-f27c49fcf7922c7d64f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-a6aa9746ee8104912803View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000019-f7f0a1b70223f67447a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0107910053-86c5aaf8bc6a4d5827f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000109-68fa9c6c2856318fe6c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0001141916-d5dd03b0c08cdf589ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0001141911-7991cf8cf100ce281b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000000169-50c7a0562f3adc2b8371View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000029-2bfe69b8446fc2609e13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000331-de62fa36ba4a65177244View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061615
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