PC(15:0/24:0) (CHEM037282)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 09:41:52 UTC
Update Date2016-11-09 01:21:39 UTC
Accession NumberCHEM037282
Identification
Common NamePC(15:0/24:0)
ClassSmall Molecule
DescriptionPC(15:0/24:0), also known as pc(15:0/24:0) or pc(15:0/24:0), belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. PC(15:0/24:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). PC(15:0/24:0) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(15:0/24:0) can be biosynthesized from S-adenosylmethionine and pe-nme2(15:0/24:0) through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(15:0/24:0) can be biosynthesized from CDP-choline and DG(15:0/24:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Finally, PC(15:0/24:0) and L-serine can be converted into choline and PS(15:0/24:0); which is catalyzed by the enzyme phosphatidylserine synthase. In cattle, PC(15:0/24:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(15:0/24:0) pathway and phosphatidylethanolamine biosynthesis pe(15:0/24:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-lignoceroyl-sn-glycero-3-phosphocholineHMDB
Gpcho(15:0/24:0)HMDB
Gpcho(39:0)HMDB
LecithinHMDB
PC(39:0)HMDB
Phosphatidylcholine(15:0/24:0)HMDB
Phosphatidylcholine(39:0)HMDB
1-Pentadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholineHMDB
PC(15:0/24:0)Lipid Annotator
Chemical FormulaC47H94NO8P
Average Molecular Mass832.225 g/mol
Monoisotopic Mass831.672 g/mol
CAS Registry NumberNot Available
IUPAC Nametrimethyl(2-{[(2R)-3-(pentadecanoyloxy)-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium
Traditional Namelecithin
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C47H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1
InChI KeyRDURBYLGLCHSPP-WBVITSLISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.8e-05 g/LALOGPS
logP6.27ALOGPS
logP11.23ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity248.07 m³·mol⁻¹ChemAxon
Polarizability106.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-96ab9d7e12c86a1576a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0600000090-9a3c295e04091e5c91d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900212120-336337399730d0a2375aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-0b8daede336fb97f335eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000190-c7bed57db9a8f2e63329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bti-0100539110-30ad8101eecba1cdbc22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-19a13d278b1864f9d944Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000190-53b3a090ddd628a7ef0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0600229110-2cad37684d4416fabeccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-dd432ce5ef14e9b56177Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-1067002390-ea3ac9b49172a5b8b4deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-2049000000-05bdc7da39fc1ce6ffdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000090-fd2b8468dd56ff1ec4d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0011000090-2dab605d9b9ee4a6e442Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0099000090-977c3d2af5e08126133dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-8498677a382d216e34f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0600000090-041932c6f3e4d50475d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900212120-3bf5388aae0be2bbc709Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0007959
FooDB IDFDB025151
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID PHOSPHATIDYLCHOLINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24766634
ChEBI IDNot Available
PubChem Compound ID53478657
Kegg Compound IDC00157
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available