PC(20:0/20:0) (CHEM037594)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 10:35:52 UTC
Update Date2016-11-09 01:21:43 UTC
Accession NumberCHEM037594
Identification
Common NamePC(20:0/20:0)
ClassSmall Molecule
DescriptionPC(20:0/20:0), also known as pc(20:0/20:0) or pc(20:0/20:0), 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. Thus, PC(20:0/20:0) is considered to be a glycerophosphocholine lipid molecule. PC(20:0/20:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(20:0/20:0) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(20:0/20:0) can be biosynthesized from S-adenosylmethionine and pe-nme2(20:0/20:0) through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(20:0/20:0) can be biosynthesized from CDP-choline and DG(20:0/20:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Finally, PC(20:0/20:0) and L-serine can be converted into choline and PS(20:0/20:0); which is mediated by the enzyme phosphatidylserine synthase. In cattle, PC(20:0/20:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(20:0/20:0) pathway and phosphatidylethanolamine biosynthesis pe(20:0/20:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GPCho(20:0/20:0)Lipid Annotator, HMDB
GPCho(40:0)Lipid Annotator, HMDB
PC(40:0)Lipid Annotator, HMDB
PC(20:0/20:0)Lipid Annotator
LecithinLipid Annotator, HMDB
Phosphatidylcholine(20:0/20:0)Lipid Annotator, HMDB
Phosphatidylcholine(40:0)Lipid Annotator, HMDB
1,2-dieicosanoyl-rac-glycero-3-phosphocholineLipid Annotator, HMDB
1,2-diarachidonyl-rac-glycero-3-phosphocholineLipid Annotator, HMDB
Chemical FormulaC48H96NO8P
Average Molecular Mass846.252 g/mol
Monoisotopic Mass845.687 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-{[(2R)-2,3-bis(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2,3-bis(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1
InChI KeyYKIOPDIXYAUOFN-YACUFSJGSA-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 Descriptors
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
logP6.37ALOGPS
logP11.67ChemAxon
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 Count48ChemAxon
Refractivity252.67 m³·mol⁻¹ChemAxon
Polarizability108.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 35V, positivesplash10-0002-0300000090-eaf70710d09b7c295ce6Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 38V, positivesplash10-000t-0500000090-49287a922168d4ed55ecSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 50V, positivesplash10-001i-0900000010-596dc6dd37aaa5469668Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 55V, positivesplash10-001i-0900000000-5e13dbd02433608edfdaSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 84V, positivesplash10-001i-0900000000-8a5bfa1bf59cbc85c298Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 113V, positivesplash10-001i-3900000000-2058169475c4cf2e6dc2Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 142V, positivesplash10-0080-7900000000-4a52e6d837ae13bac2bbSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 186V, positivesplash10-0079-9600000000-0543b7f3195f941d1becSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 228V, positivesplash10-007a-9400000000-6de73bdeaa39c4e84525Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 270V, positivesplash10-0072-9200000000-d87dadfb6af184c55473Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 59V, positivesplash10-0ue9-0000092010-0aed9a4246027f5c492eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-3f87fd1195050514751fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0600000090-41f3acbe8cfeb017edf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900021120-6d5187bdeb04d8c9aabcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-dd1722f33195de456789Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0001000090-d8ff89978b0cc765c4fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03f0-0009000090-94c7cd9c1b4a4b62f140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-48ab5330706d7852d5e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f83f4d4b29864847d88aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0900139030-af72d81e5f2e9fccefa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-a2c04203b149c65f29f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0600000090-0b885db3f883ee9b5aa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900021120-ae55d501925127094c2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000090-d80a2895cf61f7b26457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0019001260-c96a65a4d2d9d80df8daSpectrum
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 IDHMDB0008274
FooDB IDFDB025464
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18879817
ChEBI IDNot Available
PubChem Compound ID22880141
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available