Showing metabocard for MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) (BMDB0011560)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:46 UTC
Update Date2020-05-11 19:18:35 UTC
BMDB IDBMDB0011560
Secondary Accession Numbers
  • BMDB11560
Metabolite Identification
Common NameMG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)
DescriptionMG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/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(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) is made up of one 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl(R2).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Dihydroxypropan-2-yl (6Z,9Z,15Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acidGenerator
Chemical FormulaC27H42O4
Average Molecular Weight430.62
Monoisotopic Molecular Weight430.308309832
IUPAC Name1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
Traditional Name1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
CAS Registry NumberNot Available
SMILES
[H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,28-29H,2,5,8,11,14,17,20-25H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChI KeyWMUDCZHZTVTGRX-KUBAVDMBSA-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
logP6.33ALOGPS
logP6.47ChemAxon
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
Refractivity137.62 m³·mol⁻¹ChemAxon
Polarizability51.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 IDNot Available
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 Compound53480974
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available