Showing metabocard for PC(24:1(15Z)/24:1(15Z)) (BMDB0008816)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 17:29:40 UTC
Update Date2020-05-11 18:51:03 UTC
BMDB IDBMDB0008816
Secondary Accession Numbers
  • BMDB08816
Metabolite Identification
Common NamePC(24:1(15Z)/24:1(15Z))
DescriptionPC(24:1(15Z)/24:1(15Z)), also known as (C24-1)PC or PC(48:2), 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(24:1(15Z)/24:1(15Z)) is considered to be a glycerophosphocholine lipid molecule. PC(24:1(15Z)/24:1(15Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(24:1(15Z)/24:1(15Z)) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(24:1(15Z)/24:1(15Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(24:1(15Z)/24:1(15Z)); which is catalyzed by the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(24:1(15Z)/24:1(15Z)) can be biosynthesized from CDP-choline and DG(24:1(15Z)/24:1(15Z)/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Finally, PC(24:1(15Z)/24:1(15Z)) and L-serine can be converted into choline and PS(24:1(15Z)/24:1(15Z)); which is mediated by the enzyme phosphatidylserine synthase. In cattle, PC(24:1(15Z)/24:1(15Z)) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(24:1(15Z)/24:1(15Z)) pathway and phosphatidylethanolamine biosynthesis pe(24:1(15Z)/24:1(15Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DinervonylphosphatidylcholineHMDB
(C24-1)PCHMDB
1,2-Dinervonoyl-rac-glycero-3-phosphocholineHMDB
PC(48:2)HMDB
LecithinHMDB
GPCho(48:2)HMDB
PC(24:1/24:1)HMDB
Phosphatidylcholine(24:1/24:1)HMDB
Phosphatidylcholine(48:2)HMDB
1,2-Di(15Z-tetracosanoyl)-rac-glycero-3-phosphocholineHMDB
GPCho(24:1/24:1)HMDB
1,2-Dinervonoyl-sn-glycero-3-phosphocholineHMDB
PC(24:1(15Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC56H108NO8P
Average Molecular Weight954.4324
Monoisotopic Molecular Weight953.781255949
IUPAC Name(2-{[(2R)-2,3-bis[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Namedinervonoyllecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,54H,6-19,24-53H2,1-5H3/b22-20-,23-21-/t54-/m1/s1
InChI KeyREWNAIYQZZOESC-CGKZWXATSA-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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Intracellular membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.23ALOGPS
logP14.5ChemAxon
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 Count54ChemAxon
Refractivity291.71 m³·mol⁻¹ChemAxon
Polarizability122.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000009-9e48b49f0810c87bcaf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0001000009-4ea1c559d68a3afddd53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0150-0009000009-7f5df83e7ee49c248b39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000000009-b70d39ea36f6db2e44fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-0009000328-aa884c3912358715de55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1009010000-38a24133664c1107b1e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-fbaff90b3dda450d790dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0600000009-c7089ac54a42af8768b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-1900011112-78db20a153bf29e1388dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-a75aebcab364bd8133fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-4ceeb5dd0570c3298939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0008-0900013903-e887c4f3cf7d9f725f9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-24e10931f626543337ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0600000009-edf6d694ac0dc41b3482View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-1900011112-0878cb391b55e108c664View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-81167b2dbf424030e750View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-1b838799f411bbdb79e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0200042904-541843768f5f57744d0bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0008816
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB026006
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6452499
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available