Showing metabocard for MG(22:1(13Z)/0:0/0:0) (BMDB0011582)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:12 UTC
Update Date2020-05-11 19:18:53 UTC
BMDB IDBMDB0011582
Secondary Accession Numbers
  • BMDB11582
Metabolite Identification
Common NameMG(22:1(13Z)/0:0/0:0)
DescriptionMG(22:1(13Z)/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(22:1(13Z)/0:0/0:0) is made up of one 13Z-docosenoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-rac-glycerolHMDB
1-Erucoyl-glycerolHMDB
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
a-MonoacylglycerolHMDB
alpha-MonoacylglycerolHMDB
MAG(22:1)HMDB
MAG(22:1/0:0)HMDB
MAG(22:1n9/0:0)HMDB
MAG(22:1W9/0:0)HMDB
MG(22:1)HMDB
MG(22:1/0:0)HMDB
MG(22:1n9/0:0)HMDB
MG(22:1W9/0:0)HMDB
Chemical FormulaC25H48O4
Average Molecular Weight412.6462
Monoisotopic Molecular Weight412.355260024
IUPAC Name(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate
Traditional Name(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-/t24-/m0/s1
InChI KeyZXNAIPHYBVMMPY-DHSLYTQISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • 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
logP8.05ALOGPS
logP7.39ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity122.83 m³·mol⁻¹ChemAxon
Polarizability53.59 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, Positivesplash10-0fdo-9671130000-de6926a4b171eb4f3a04View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-15b82c7c2676cc859a9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-15b82c7c2676cc859a9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03t2-0009600000-902f49e0b5579d804608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5009700000-c476cec7f8f17ee71fddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-8009000000-6fb52de21c2d6db8f8d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-8509000000-f9c567402c3b885ebfd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-2a8532bfe57a6ee527b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000900000-2a8532bfe57a6ee527b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-9000500000-66f63948ae37a938d6f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01vk-1009200000-7bacd40dfba9115f866fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-7139100000-012e924cff2e9f3f1ffaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9200000000-32cdf95628187f6449d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-243b33b1a7c269b48762View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-243b33b1a7c269b48762View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022k-0009200000-46a0a46f333636220da7View 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 IDHMDB0011582
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028295
KNApSAcK IDNot Available
Chemspider ID24765800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480990
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available