Showing metabocard for DG(8:0/12:0/0:0) (BMDB0064175)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:54 UTC
Update Date2020-05-21 16:29:13 UTC
BMDB IDBMDB0064175
Secondary Accession Numbers
  • BMDB64175
Metabolite Identification
Common NameDG(8:0/12:0/0:0)
DescriptionDG(8:0/12:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(8:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-lauroyl-sn-glycerol SMPDB, HMDB
DG(20:0) SMPDB, HMDB
Dag(8:0/12:0/0:0) SMPDB, HMDB
Dag(20:0) SMPDB, HMDB
Diacylglycerol(8:0/12:0/0:0) SMPDB, HMDB
Diacylglycerol(20:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/12:0/0:0)SMPDB
1-capryloyl-2-dodecanoyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(8:0/12:0)Lipid Annotator, HMDB
DAG(20:0)Lipid Annotator
DG(20:0)Lipid Annotator
Diacylglycerol(20:0)Lipid Annotator
1-octanoyl-2-dodecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(8:0/12:0)Lipid Annotator, HMDB
DG(8:0/12:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl dodecanoic acidGenerator, HMDB
Chemical FormulaC23H44O5
Average Molecular Weight400.6
Monoisotopic Molecular Weight400.318874517
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl dodecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl dodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C23H44O5/c1-3-5-7-9-10-11-12-14-16-18-23(26)28-21(19-24)20-27-22(25)17-15-13-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChI KeyTWGSXYKALSAVMI-NRFANRHFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • 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 locationsNot Available
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
logP6.74ALOGPS
logP6.67ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity112.49 m³·mol⁻¹ChemAxon
Polarizability49.47 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 (1 TMS) - 70eV, Positivesplash10-0ae9-6913500000-f1b408d691190c15223eView 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, Positivesplash10-014i-0000900000-35ae8110da37b9b25093View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-0093100000-3e70dcadb0f1e794a1a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-0090300000-5abb5943c272f33f8393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kai-1971400000-cd70c1670959d1fb56f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-4920000000-84300e189a4e3ff52489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7j-9400000000-976b08cf588d758a17c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-eeb8d9435091bdb4713eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-0093100000-34eed9f43b6ae75c3891View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-0090300000-b676bf9582366c5541a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-fde0860d0080f12635d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-fde0860d0080f12635d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0090000000-851c955ac6339b7540eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2934000000-aa86af2a72168694970eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-2930000000-934815556fa2e7e2bcdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-6d2d40079131d195baabView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092903
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064865
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802083
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(8:0/12:0/0:0) + Palmityl-CoA → TG(8:0/12:0/16:0) + Coenzyme Adetails
DG(8:0/12:0/0:0) + Lauroyl-CoA → TG(8:0/12:0/12:0) + Coenzyme Adetails
DG(8:0/12:0/0:0) + Stearoyl-CoA → TG(8:0/12:0/18:0) + Coenzyme Adetails