Showing metabocard for PC(14:1(9Z)/15:0) (BMDB0007901)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:46:43 UTC
Update Date2020-05-11 18:38:26 UTC
BMDB IDBMDB0007901
Secondary Accession Numbers
  • BMDB07901
Metabolite Identification
Common NamePC(14:1(9Z)/15:0)
DescriptionPC(14:1(9Z)/15:0), also known as pc(14:1(9z)/15:0) or pc(14:1(9z)/15:0), 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(14:1(9Z)/15:0) is considered to be a glycerophosphocholine lipid molecule. PC(14:1(9Z)/15:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(14:1(9Z)/15:0) exists in all eukaryotes, ranging from yeast to humans. PC(14:1(9Z)/15:0) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(14:1(9Z)/15:0) can be biosynthesized from S-adenosylmethionine and pe-nme2(14:1(9Z)/15:0) through the action of the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(14:1(9Z)/15:0) can be biosynthesized from CDP-choline and DG(14:1(9Z)/15:0/0:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. Finally, PC(14:1(9Z)/15:0) and L-serine can be converted into choline and PS(14:1(9Z)/15:0) through its interaction with the enzyme phosphatidylserine synthase. In cattle, PC(14:1(9Z)/15:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(14:1(9Z)/15:0) pathway and phosphatidylethanolamine biosynthesis pe(14:1(9Z)/15:0) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GPCho(14:1/15:0)HMDB
PC(14:1/15:0)HMDB
GPCho(29:1)HMDB
1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholineHMDB
LecithinHMDB
Phosphatidylcholine(14:1/15:0)HMDB
Phosphatidylcholine(29:1)HMDB
1-(9Z-Tetradecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphocholineHMDB
PC(29:1)HMDB
PC(14:1(9Z)/15:0)Lipid Annotator
Chemical FormulaC37H72NO8P
Average Molecular Weight689.9432
Monoisotopic Molecular Weight689.499554797
IUPAC Nametrimethyl(2-{[(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
Traditional Namelecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C37H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,35H,6-12,14,16-34H2,1-5H3/b15-13-/t35-/m1/s1
InChI KeyYKVGKTUIHABLLA-JUOLSMOWSA-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
logP4.68ALOGPS
logP6.42ChemAxon
logS-7.3ALOGPS
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 Count36ChemAxon
Refractivity203.18 m³·mol⁻¹ChemAxon
Polarizability83.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-820dc2e06bd23a9e2478View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0600009000-61c8d66e48a011c50f0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900413000-2d89a050babe592e23a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-b9dab1b9932c2a8beac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-b65f5471b465b8590bbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0101973000-fc15a18d03122fdb81d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-3e1293a2bbd119516215View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0600009000-87b7432987104873e4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900413000-8d163f4363298cc31dffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-2db862769fb766a8a2c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000001900-b7b04f7cb436b582309fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0700691100-2be16baa26b76952fa30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-399515e79e4af87812a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0030000900-7122fcd9b78d7dd2cd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00i6-0090000400-fd072bdc4a247093c74aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000009000-361337cd1f5476b79170View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-0070309000-be6d99ead5bcdf6a0b85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-3394000000-29957012e011058e2af9View 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 IDHMDB0007901
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52922246
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available