Showing metabocard for DG(8:0/16:0/0:0) (BMDB0064195)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:15 UTC
Update Date2020-05-21 16:29:14 UTC
BMDB IDBMDB0064195
Secondary Accession Numbers
  • BMDB64195
Metabolite Identification
Common NameDG(8:0/16:0/0:0)
DescriptionDG(8:0/16:0/0:0) 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(8:0/16:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Capryloyl-2-palmitoyl-sn-glycerolHMDB
DG(24:0)HMDB
DAG(8:0/16:0/0:0)HMDB
DAG(24:0)HMDB
Diacylglycerol(8:0/16:0/0:0)HMDB
Diacylglycerol(24:0)HMDB
DiacylglycerolHMDB
DiglycerideHMDB
1-Capryloyl-2-hexadecanoyl-sn-glycerolHMDB
DG(8:0/16:0)HMDB
1-Octanoyl-2-palmitoyl-sn-glycerolHMDB
DAG(8:0/16:0)HMDB
Diacylglycerol(8:0/16:0)HMDB
1-capryloyl-2-palmitoyl-sn-glycerol SMPDB, HMDB
DG(24:0) SMPDB, HMDB
Dag(8:0/16:0/0:0) SMPDB, HMDB
Dag(24:0) SMPDB, HMDB
Diacylglycerol(8:0/16:0/0:0) SMPDB, HMDB
Diacylglycerol(24:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DG(8:0/16:0/0:0)SMPDB
Chemical FormulaC27H52O5
Average Molecular Weight456.708
Monoisotopic Molecular Weight456.381474774
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl hexadecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C27H52O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-27(30)32-25(23-28)24-31-26(29)21-19-17-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m0/s1
InChI KeyZQPJZDYDQDYJRX-VWLOTQADSA-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 locations
  • Cell membrane
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
logP8.25ALOGPS
logP8.45ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity130.89 m³·mol⁻¹ChemAxon
Polarizability58.05 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, Positivesplash10-01y9-9753430000-03db582273ee16c7c45bView 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-d3ce757c7d77e6c1be44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0xr9-0099900000-fb2811a4d3b9b1b13c45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xxr-0099900000-63e2696808c5e51a1516View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e0-0197100000-5190ddbf05db42f079a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3592700000-050e8a5da18a116aa0a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-3971000000-0e96e0ee7ee7e5228a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1920000000-39e72913f481c61b43e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06ri-1296500000-3ac67ee535634447cfe8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4593100000-08582623bd2b5b8b1626View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0551-9420000000-9637f9f505a922f5b457View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-fe4ad345fcc9c1b96ae8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0xr9-0088900000-2f712a56f69578a414a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xxr-0088900000-775e78826b498d2e96e9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092923
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064885
KNApSAcK IDNot Available
Chemspider ID74857968
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102241543
PDB IDNot Available
ChEBI ID180724
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(8:0/16:0/0:0) + Stearoyl-CoA → TG(8:0/16:0/18:0) + Coenzyme Adetails
DG(8:0/16:0/0:0) + Palmityl-CoA → TG(8:0/16:0/16:0) + Coenzyme Adetails
DG(8:0/16:0/0:0) + Tridecanoyl-CoA → TG(8:0/16:0/13:0) + Coenzyme Adetails