Showing metabocard for DG(8:0/18:0/0:0) (BMDB0064205)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:30 UTC
Update Date2020-05-21 16:29:13 UTC
BMDB IDBMDB0064205
Secondary Accession Numbers
  • BMDB64205
Metabolite Identification
Common NameDG(8:0/18:0/0:0)
DescriptionDG(8:0/18:0/0:0) 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(8:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-stearoyl-sn-glycerol SMPDB, HMDB
DG(26:0) SMPDB, HMDB
Dag(8:0/18:0/0:0) SMPDB, HMDB
Dag(26:0) SMPDB, HMDB
Diacylglycerol(8:0/18:0/0:0) SMPDB, HMDB
Diacylglycerol(26:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/18:0/0:0)SMPDB
1-capryloyl-2-octadecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(26:0)Lipid Annotator
Diacylglycerol(26:0)Lipid Annotator
DG(8:0/18:0)Lipid Annotator, HMDB
Diacylglycerol(8:0/18:0)Lipid Annotator, HMDB
DG(26:0)Lipid Annotator
DiacylglycerolLipid Annotator
DAG(8:0/18:0)Lipid Annotator, HMDB
1-octanoyl-2-stearoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl octadecanoic acidGenerator, HMDB
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octadecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m0/s1
InChI KeyLXZPDGPEMPLRJJ-MHZLTWQESA-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
logP8.82ALOGPS
logP9.34ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity140.09 m³·mol⁻¹ChemAxon
Polarizability62.39 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, Positivesplash10-00tu-9872550000-34c61fce9141a2ab54b8View 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, Positivesplash10-0udi-0000090000-750d6142c24d0f90ad88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-c42775ecc857e528bfbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-f7566f54a031e862b9cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-29fe35fa797afe8d3e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-a8829e701eaa625ab5f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-714f33963b8cf173df82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3592700000-14d0da699ee035e797ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0036-3944000000-e583ff20516dd5801b8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0920000000-0efc648c0a341f61c383View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014u-1196500000-2668749c4cc435048ecaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3594100000-92ed1d7b8a63de9f5dd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar1-9420000000-b2bd4bb0a7c2f2f7c3d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03r0-0179010000-d9e4d006dc4ed0e5d7bbView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092933
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064895
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802097
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(8:0/18:0/0:0) + Heptadecanoyl CoA → TG(8:0/18:0/17:0) + Coenzyme Adetails
DG(8:0/18:0/0:0) + Stearoyl-CoA → TG(8:0/18:0/18:0) + Coenzyme Adetails
DG(8:0/18:0/0:0) + Tridecanoyl-CoA → TG(8:0/18:0/13:0) + Coenzyme Adetails