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Record Information
Version1.0
Creation Date2020-03-18 19:06:31 UTC
Update Date2020-03-19 21:20:44 UTC
LmdbLMDB01206
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(24:1(15Z)/16:1(9Z))
DescriptionPC(24:1(15Z)/16:1(9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(24:1(15Z)/16:1(9Z)), in particular, consists of one 15Z-tetracosenoyl chain to the C-1 atom, and one 9Z-hexadecenoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.
Structure
Thumb
Synonyms
ValueSource
1-Nervonoyl-2-palmitoleoyl-sn-glycero-3-phosphocholineHMDB
Gpcho(24:1/16:1)HMDB
Gpcho(24:1n9/16:1n7)HMDB
Gpcho(24:1W9/16:1W7)HMDB
Gpcho(40:2)HMDB
LecithinHMDB
PC Aa C40:2HMDB
PC(24:1/16:1)HMDB
PC(24:1n9/16:1n7)HMDB
PC(24:1W9/16:1W7)HMDB
PC(40:2)HMDB
Phosphatidylcholine(24:1/16:1)HMDB
Phosphatidylcholine(24:1n9/16:1n7)HMDB
Phosphatidylcholine(24:1W9/16:1W7)HMDB
Phosphatidylcholine(40:2)HMDB
1-(15Z-Tetracosanoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholineHMDB
PC(24:1(15Z)/16:1(9Z))Lipid Annotator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
InChI Identifier
Not Available
InChI KeyNot Available
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
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP6.38ALOGPS
logP10.95ChemAxon
logS-7.6ALOGPS
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 Count46ChemAxon
Refractivity254.91 m³·mol⁻¹ChemAxon
Polarizability104.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
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, Positivesplash10-0006-0000000090-d5d4a7344dd9b429532cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0600000090-12f1e6ed1f67b0bf6f7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900212120-999a6d074a17b43c674cSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected and Quantified0.33 +/- 0.15 uMNot AvailableOvine
    • Candidate serum m...
details
DrugBank IDNot Available
HMDB IDHMDB0008792
FooDB IDFDB025982
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID PHOSPHATIDYLCHOLINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24767451
ChEBI IDNot Available
PubChem Compound ID53479495
Kegg Compound IDC00157
YMDB IDYMDB02201
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available