Showing metabocard for MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0) (BMDB0011554)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:39 UTC
Update Date2020-05-11 19:18:30 UTC
BMDB IDBMDB0011554
Secondary Accession Numbers
  • BMDB11554
Metabolite Identification
Common NameMG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)
DescriptionMG(0:0/22:4(7Z,10Z,13Z,16Z)/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(0:0/22:4(7Z,10Z,13Z,16Z)/0:0) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidHMDB
2-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-sn-glycerolHMDB
Glycerolipid(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)HMDB
MG(0:0/22:4/0:0)HMDB
MAG(0:0/22:4/0:0)HMDB
1,3-Dihydroxypropan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidHMDB
Chemical FormulaC25H42O4
Average Molecular Weight406.5986
Monoisotopic Molecular Weight406.308309832
IUPAC Name1,3-dihydroxypropan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name1,3-dihydroxypropan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]C(CO)(CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,12-13,15-16,24,26-27H,2-5,8,11,14,17-23H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChI KeyDVYDCUGIJCYIQN-DOFZRALJSA-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
  • 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
logP6.25ALOGPS
logP6.3ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity126.18 m³·mol⁻¹ChemAxon
Polarizability49.53 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, Positivesplash10-00kr-6292120000-3b3b33f4aa42f5779c9bView 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, Positivesplash10-00di-0000900000-f3869cb0507ce31a3515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ai0-0000900000-e93c26e489e7f02e4ecbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14vi-0004900000-58f56b6978962b47c0fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-dd4958aa993a6b51cc58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a60-0009700000-f98520e9c01736a55c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m0-0009000000-013e0d628dd8cebffeafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05g3-9014500000-15711b0a307b2e6a5db6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08nc-9005000000-61928a0a2c44de393a56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9205000000-6e24706935a69744451fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-91c15c259057be52fad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-91c15c259057be52fad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ak9-0009300000-2596b636271078ff6f8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-5dddac2107ad58eb21f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0000900000-13cd3bee915e9d020449View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14i0-0007900000-4045f11a2863a1f6c70aView 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 IDHMDB0011554
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028267
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480969
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available