Showing metabocard for MG(20:3(8Z,11Z,14Z)/0:0/0:0) (BMDB0011577)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:06 UTC
Update Date2020-05-11 20:42:27 UTC
BMDB IDBMDB0011577
Secondary Accession Numbers
  • BMDB11577
Metabolite Identification
Common NameMG(20:3(8Z,11Z,14Z)/0:0/0:0)
DescriptionMG(20:3(8Z,11Z,14Z)/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(20:3(8Z,11Z,14Z)/0:0/0:0) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidHMDB
1-(8Z,11Z,14Z-Eicosatrienoyl)-sn-glycerolHMDB
Glycerolipid(20:3(8Z,11Z,14Z)/0:0/0:0)HMDB
MG(20:3/0:0/0:0)HMDB
MAG(20:3/0:0/0:0)HMDB
(2S)-2,3-Dihydroxypropyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidHMDB
1-Dihomo-gamma-linolenoyl-sn-glycerolHMDB
1-Dihomo-linolenylglycerolHMDB
MAG(20:3(8Z,11Z,14Z))HMDB
MAG(20:3(8Z,11Z,14Z)/0:0/0:0)HMDB
MAG(20:3)HMDB
MAG(20:3n6)HMDB
MAG(20:3n6/0:0/0:0)HMDB
MAG(20:3W6)HMDB
MAG(20:3W6/0:0/0:0)HMDB
MG(20:3(8Z,11Z,14Z))HMDB
MG(20:3)HMDB
MG(20:3n6)HMDB
MG(20:3n6/0:0/0:0)HMDB
MG(20:3W6)HMDB
MG(20:3W6/0:0/0:0)HMDB
MG(20:3(8Z,11Z,14Z)/0:0/0:0)HMDB
Chemical FormulaC23H40O4
Average Molecular Weight380.5613
Monoisotopic Molecular Weight380.292659768
IUPAC Name(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-/t22-/m0/s1
InChI KeyLERKRWCYZNDWFH-YYRPCZOWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct ParentMonoacylglycerols
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • Eicosanoid
  • 1-acyl-sn-glycerol
  • Monoacylglycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell 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
logP5.89ALOGPS
logP5.77ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity115.86 m³·mol⁻¹ChemAxon
Polarizability46.53 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 (2 TMS) - 70eV, Positivesplash10-0r70-9580230000-f463b440999a316294e4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-5928d92df206a37088dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-5928d92df206a37088dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dk2-0029000000-405abe99885bfb525ee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01qa-2039000000-44128e146e8c8fcf52d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kj-6894000000-32d1f2d43f8a0ffed17dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0560-9800000000-50209f6b338a50316be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-c3ac03debb0233db792fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-c3ac03debb0233db792fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-d974203e9f851df1fd58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-bc820d4b2390f686f671View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-bc820d4b2390f686f671View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h0-0039000000-dcdd3b4ba56133d0ebb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-3049000000-8265ec5fb3d8fa51ad2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4u-9053000000-53808930a94edabfe47cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9332000000-2fb298eb4ff8ee503e88View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011577
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 Compound53480986
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available