Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001530
Identification
Name: 1-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0)
Description:1-acyl-sn-glycero-3-phosphoglycerol (n-c14:0) belongs to the class of Lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage). (inferred from compound structure)
Structure
Thumb
Synonyms:
  • 1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0)
Chemical Formula: C20H40O9P
Average Molecular Weight: 455.5
Monoisotopic Molecular Weight: 455.24099439
InChI Key: LUTDZDAPSDZVAL-UHFFFAOYSA-M
InChI:InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1
CAS number: Not Available
IUPAC Name:3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl tetradecanoate
Traditional IUPAC Name: 3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl tetradecanoate
SMILES:CCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Glycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct Parent Lysophosphatidylglycerols
Alternative Parents
Substituents
  • Monoacylglycerophosphoglycerol
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Saccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.0465 mg/mLALOGPS
logP2.75ALOGPS
logP3.13ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area145.58 Å2ChemAxon
Rotatable Bond Count22ChemAxon
Refractivity111.39 m3·mol-1ChemAxon
Polarizability49.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5340900000-5ad1f6a81d9ab5417982View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9540500000-284cbeafb4456c80f11bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9210000000-656ed18f8853207b1d73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-1190700000-1dfbfd1677118f44b9c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1490000000-e39efbf5a93199388399View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-9560000000-38963e1ec0c8cc72abdeView in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID45479383
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDCPD0-2143
EcoCyc IDCPD0-2143