Showing metabocard for MG(0:0/i-12:0/0:0) (BMDB0065931)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:10:46 UTC
Update Date2020-04-22 16:08:39 UTC
BMDB IDBMDB0065931
Secondary Accession Numbers
  • BMDB65931
Metabolite Identification
Common NameMG(0:0/i-12:0/0:0)
DescriptionMG(0:0/i-12:0/0:0) 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(0:0/i-12:0/0:0) is made up of one 10-methylundecanoyl(R2).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
GlycerolipidMetBuilder, HMDB
2-10-Methylundecanoyl-sn-glycerolMetBuilder, HMDB
Glycerolipid(0:0/i-12:0/0:0)MetBuilder, HMDB
1-MonoacylglycerideMetBuilder, HMDB
1-MonoacylglycerolMetBuilder, HMDB
MG(0:0)MetBuilder, HMDB
MAG(0:0)MetBuilder, HMDB
MAG(0:0/i-12:0/0:0)MetBuilder, HMDB
Chemical FormulaC15H30O4
Average Molecular Weight274.401
Monoisotopic Molecular Weight274.214409446
IUPAC Name1,3-dihydroxypropan-2-yl 10-methylundecanoate
Traditional Name1,3-dihydroxypropan-2-yl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
[H]C(CO)(CO)OC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C15H30O4/c1-13(2)9-7-5-3-4-6-8-10-15(18)19-14(11-16)12-17/h13-14,16-17H,3-12H2,1-2H3
InChI KeyBRNAOJQEJVYSDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent2-monoacylglycerols
Alternative Parents
Substituents
  • 2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.48ALOGPS
logP3.15ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.65 m³·mol⁻¹ChemAxon
Polarizability33.45 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, Positivesplash10-0v5c-9741000000-d7d509086e282a2e4805View 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, Positivesplash10-0006-0090000000-18957555010d929fa1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00do-0090000000-10cf25d8c0a666a9ac28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i6-0090000000-7b04dcc7120265374921View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-c63656e57d55fa52319cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0090000000-e76c889f69b0e44185b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i0-0090000000-329ed306657f01863ca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-3c02a5817c235d35e0efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-3c02a5817c235d35e0efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e1-0090000000-7be604089158992852ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-267d5d43b13ea51d0e18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ui0-0090000000-50cef003901afa761285View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0390000000-d6f87292784b360723cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9420000000-ea292b36442e53ce857dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-7910000000-57171ca19635f2eef1fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053v-3900000000-ccfa63ae533b9dc7fcd5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072858
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044859
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779644
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available