Showing metabocard for DG(20:0/8:0/0:0) (BMDB0065388)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:12 UTC
Update Date2020-05-21 16:29:09 UTC
BMDB IDBMDB0065388
Secondary Accession Numbers
  • BMDB65388
Metabolite Identification
Common NameDG(20:0/8:0/0:0)
DescriptionDG(20:0/8:0/0:0) 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(20:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidoyl-2-capryloyl-sn-glycerol SMPDB, HMDB
DG(28:0) SMPDB, HMDB
Dag(20:0/8:0/0:0) SMPDB, HMDB
Dag(28:0) SMPDB, HMDB
Diacylglycerol(20:0/8:0/0:0) SMPDB, HMDB
Diacylglycerol(28:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(20:0/8:0/0:0)SMPDB
1-eicosanoyl-2-capryloyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(28:0)Lipid Annotator
DG(20:0/8:0)Lipid Annotator, HMDB
1-arachidonyl-2-octanoyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(20:0/8:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
DAG(28:0)Lipid Annotator
DAG(20:0/8:0)Lipid Annotator, HMDB
DG(28:0)Lipid Annotator
(2S)-3-Hydroxy-2-(octanoyloxy)propyl icosanoic acidGenerator, HMDB
Chemical FormulaC31H60O5
Average Molecular Weight512.816
Monoisotopic Molecular Weight512.444075032
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl icosanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C31H60O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-23-25-30(33)35-28-29(27-32)36-31(34)26-24-21-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
InChI KeyKROOFOIWVUCCSW-LJAQVGFWSA-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
logP9.27ALOGPS
logP10.22ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.29 m³·mol⁻¹ChemAxon
Polarizability66.74 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, Positivesplash10-01dm-8591460000-22657d88395cf3eb52cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-02de2f1820f28e136d03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0vi1-0099630000-b89b2caf5041c5550a9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vir-0099170000-d2e54a11b70832db082eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1904030000-a8646d52b524563040d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-3926000000-03c605c46f76fd7f6e4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01tc-1927000000-bf3fdb5f57c202a08fc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-ff38e7d81441a58488e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0vi1-0099630000-0ed86aedba8c3790a2a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vir-0099170000-e8d5ad852828e6fae05dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-be91b9337407bceefc54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-be91b9337407bceefc54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00do-0179010000-a3abb2b367581e821601View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0imi-3894280000-f997626113dd7dbe233eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00nk-9334000000-f98a3109198e44d63f2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-9410000000-22ddb6301fcda77c921cView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094117
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066073
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802640
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(20:0/8:0/0:0) + Docosanoyl-CoA → TG(20:0/8:0/22:0) + Coenzyme Adetails
DG(20:0/8:0/0:0) + Palmityl-CoA → TG(20:0/8:0/16:0) + Coenzyme Adetails