Showing metabocard for DG(8:0/17:0/0:0) (BMDB0064199)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:23 UTC
Update Date2020-05-21 16:29:15 UTC
BMDB IDBMDB0064199
Secondary Accession Numbers
  • BMDB64199
Metabolite Identification
Common NameDG(8:0/17:0/0:0)
DescriptionDG(8:0/17:0/0:0) 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(8:0/17:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-margaroyl-sn-glycerol SMPDB, HMDB
DG(25:0) SMPDB, HMDB
Dag(8:0/17:0/0:0) SMPDB, HMDB
Dag(25:0) SMPDB, HMDB
Diacylglycerol(8:0/17:0/0:0) SMPDB, HMDB
Diacylglycerol(25:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/17:0/0:0)SMPDB
1-capryloyl-2-margaroyl-sn-glycerolLipid Annotator
DAG(8:0/17:0)Lipid Annotator, HMDB
DAG(25:0)Lipid Annotator
Diacylglycerol(8:0/17:0)Lipid Annotator, HMDB
1-octanoyl-2-heptadecanoyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(25:0)Lipid Annotator
DG(8:0/17:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
DG(25:0)Lipid Annotator
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoic acidGenerator, HMDB
Chemical FormulaC28H54O5
Average Molecular Weight470.735
Monoisotopic Molecular Weight470.397124839
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl heptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-8-6-4-2/h26,29H,3-25H2,1-2H3/t26-/m0/s1
InChI KeyYVGAGEPCPHCENG-SANMLTNESA-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
logP8.56ALOGPS
logP8.89ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity135.49 m³·mol⁻¹ChemAxon
Polarizability60.23 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, Positivesplash10-0fb9-8953340000-9547fe9ad877a365daabView 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, Positivesplash10-000i-0000900000-58096db75c52923d5681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0099900000-0e6a5d3c56dea6dc4564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0099900000-6009533c9e8e7faab7f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-7a02190fb3bdb7a2ef1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0088900000-c26531784e20783fdc42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0088900000-e7f9ffc6cc1638e6aaceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3592700000-3e4dcddb02dff1f2957bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-3962000000-5db87b881f4427018ae0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0920000000-39b059bed760217d733aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-00892ad2377a26943ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-00892ad2377a26943ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dk-0197100000-1b08311152076314ca95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0umi-1296500000-9ffd5308659e72a82bf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-5694100000-b58f07ff9b6be2b6665aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdj-9420000000-dd58686cf1e26add7925View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092927
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064889
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802094
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(8:0/17:0/0:0) + Heptadecanoyl CoA → TG(8:0/17:0/17:0) + Coenzyme Adetails
DG(8:0/17:0/0:0) + Lauroyl-CoA → TG(8:0/17:0/12:0) + Coenzyme Adetails
DG(8:0/17:0/0:0) + Palmityl-CoA → TG(8:0/17:0/16:0) + Coenzyme Adetails