Showing metabocard for PC(14:1(9Z)/18:1(9Z)) (LMDB01113)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-18 19:03:43 UTC
Update Date2021-04-30 20:57:44 UTC
LmdbLMDB01113
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(14:1(9Z)/18:1(9Z))
DescriptionPC(14:1(9Z)/18:1(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(14:1(9Z)/18:1(9Z)), in particular, consists of one 9Z-tetradecenoyl chain to the C-1 atom, and one 9Z-octadecenoyl 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
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phosphatidylcholine(14:1/18:1)HMDB
Phosphatidylcholine(32:2)HMDB
GPCho(14:1/18:1)HMDB
PC(14:1/18:1)HMDB
1-Myristoleoyl-2-oleoyl-sn-glycero-3-phosphocholineHMDB
GPCho(32:2)HMDB
LecithinHMDB
1-(9Z-Tetradecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholineHMDB
PC(32:2)HMDB
PC(14:1(9Z)/18:1(9Z))Lipid Annotator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Nametrimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium
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
logP5.12ALOGPS
logP7.39ChemAxon
logS-7.4ALOGPS
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 Count38ChemAxon
Refractivity218.1 m³·mol⁻¹ChemAxon
Polarizability88.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-2c3238d389cac738936fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0600000900-36b81a67e325f0216f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900231200-92869ee21f554b869f89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-76332e6fc80373c2f62dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0030000900-0ebd7f298131a1b0d4b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ji-0090000400-f9dd1322efb28ef00ca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-2059ce0696da48a2a005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000001900-e61844da3e6ca3967d64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-0600491100-c4a23e6a2dd935e99d65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-6a6809008cae91e5f388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090043800-043e740278f49db630d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3294000000-9880af8965f6dbc24dd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-5f02b9487b48f138b9ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000001900-cf4a5735287140ffe940Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0101491100-d9366216425f06b3a3c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-144e898f8b56e36bfc48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0600000900-647bb30a36b4a684d60bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-1900231200-612bcf5c3de3cb16dcb4Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected and Quantified1.9164 +/- 0.3116 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified1.8031 +/- 0.7687 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.1055 +/- 0.5337 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified1.7295 +/- 0.3988 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified1.9243 +/- 0.525 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.0854 +/- 0.5295 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.1525 +/- 1.1438 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified1.9954 +/- 0.6764 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.23 +/- 1 uMNot AvailableOvine
    • Candidate serum m...
 details
SerumDetected and Quantified1.8952 +/- 0.5595 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.162 +/- 0.5999 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified2.1122 +/- 0.483 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
SerumDetected and Quantified1.8752 +/- 0.4077 uM
Normal		Ovine
    • Goldansaz et al.,...
 details
DrugBank IDNot Available
HMDB IDHMDB0007906
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID52922262
Kegg Compound IDNot Available
YMDB IDYMDB13620
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available