Showing metabocard for MG(20:4(8Z,11Z,14Z,17Z)/0:0/0:0) (BMDB0011579)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:08 UTC
Update Date2020-05-11 19:18:51 UTC
BMDB IDBMDB0011579
Secondary Accession Numbers
  • BMDB11579
Metabolite Identification
Common NameMG(20:4(8Z,11Z,14Z,17Z)/0:0/0:0)
DescriptionMG(20:4(8Z,11Z,14Z,17Z)/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(20:4(8Z,11Z,14Z,17Z)/0:0/0:0) is made up of one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidHMDB
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-sn-glycerolHMDB
Glycerolipid(20:4(8Z,11Z,14Z,17Z)/0:0/0:0)HMDB
MG(20:4/0:0/0:0)HMDB
MAG(20:4/0:0/0:0)HMDB
(2S)-2,3-Dihydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acidHMDB
Chemical FormulaC23H38O4
Average Molecular Weight378.5454
Monoisotopic Molecular Weight378.277009704
IUPAC Name(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2S)-2,3-dihydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C23H38O4/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/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3/b4-3-,7-6-,10-9-,13-12-/t22-/m0/s1
InChI KeyLWXLRBPWKGXXED-FZLOBDGKSA-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
logP5.6ALOGPS
logP5.41ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity116.98 m³·mol⁻¹ChemAxon
Polarizability45.27 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, Positivesplash10-0a4r-7591230000-3bdc44f2da6d6c9f9122View 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, Positivesplash10-0002-0009000000-3193f1e5874b95385d69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-3193f1e5874b95385d69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dn2-0029000000-f8545ebf8747bb1c9157View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-0ce21cb159b6310c566fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-0ce21cb159b6310c566fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-0e0d6874f42556c97942View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c6ed117899d7fd7906f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-c6ed117899d7fd7906f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ii-0039000000-5e53b163f67ae4bc8c9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tl-2079000000-70cdc9938335fad81637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-005i-9683000000-3ec254a728dfc4a4f5ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-8930000000-8a3248597e61809c9017View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1039000000-93ec5533e8595e06ddfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k9l-9063000000-784adf56a80393c1bd94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9242000000-2fd7930ac691fc0b27d9View in MoNA
Biological Properties
Cellular Locations
  • Cell 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 IDHMDB0011579
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 Compound53480987
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available