Showing metabocard for MG(22:4(7Z,10Z,13Z,16Z)/0:0/0:0) (BMDB0011584)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:14 UTC
Update Date2020-05-11 19:18:55 UTC
BMDB IDBMDB0011584
Secondary Accession Numbers
  • BMDB11584
Metabolite Identification
Common NameMG(22:4(7Z,10Z,13Z,16Z)/0:0/0:0)
DescriptionMG(22:4(7Z,10Z,13Z,16Z)/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(22:4(7Z,10Z,13Z,16Z)/0:0/0:0) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidHMDB
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-sn-glycerolHMDB
Glycerolipid(22:4(7Z,10Z,13Z,16Z)/0:0/0:0)HMDB
MG(22:4/0:0/0:0)HMDB
MAG(22:4/0:0/0:0)HMDB
(2S)-2,3-Dihydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidHMDB
Chemical FormulaC25H42O4
Average Molecular Weight406.5986
Monoisotopic Molecular Weight406.308309832
IUPAC Name(2S)-2,3-dihydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-2,3-dihydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=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)29-23-24(27)22-26/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-/t24-/m0/s1
InChI KeyUDZUDFKFJCAENZ-UGLSNKNVSA-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
logP6.23ALOGPS
logP6.3ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
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
Polarizability49.65 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, Positivesplash10-000i-9482230000-096d01773afccafe700bView 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, Positivesplash10-00di-0000900000-f3869cb0507ce31a3515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0boi-0009600000-da09435d208782c1edd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-781f4596cd65b0276153View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-781f4596cd65b0276153View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9000500000-d4450ce7571273279b3aView 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, Positivesplash10-00di-0000900000-5dddac2107ad58eb21f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0680-0009200000-69f0b9ce8f6b329f91d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0avr-2019300000-f8873b91ae2b4ce36129View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05w0-7359100000-20b266fb70b3a99e4a64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o9-7902000000-6f10a748b79d11bbd11fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-1035900000-e14518db8b746d595f08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08nc-9008000000-a2f735bee6f0fdd83775View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9206000000-e34608f54427e0fe6000View 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 IDHMDB0011584
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028297
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480992
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available