Showing metabocard for DG(21:0/8:0/0:0) (BMDB0065500)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:08 UTC
Update Date2020-05-21 16:29:11 UTC
BMDB IDBMDB0065500
Secondary Accession Numbers
  • BMDB65500
Metabolite Identification
Common NameDG(21:0/8:0/0:0)
DescriptionDG(21:0/8:0/0:0) 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(21:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-capryloyl-sn-glycerol SMPDB, HMDB
DG(29:0) SMPDB, HMDB
Dag(21:0/8:0/0:0) SMPDB, HMDB
Dag(29:0) SMPDB, HMDB
Diacylglycerol(21:0/8:0/0:0) SMPDB, HMDB
Diacylglycerol(29:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/8:0/0:0)SMPDB
1-heneicosyloyl-2-capryloyl-sn-glycerolLipid Annotator
Diacylglycerol(29:0)Lipid Annotator
DAG(21:0/8:0)Lipid Annotator, HMDB
Diacylglycerol(21:0/8:0)Lipid Annotator, HMDB
DG(29:0)Lipid Annotator
DAG(29:0)Lipid Annotator
DiacylglycerolLipid Annotator
DG(21:0/8:0)Lipid Annotator, HMDB
1-heneicosyloyl-2-octanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-3-Hydroxy-2-(octanoyloxy)propyl henicosanoic acidGenerator, HMDB
Chemical FormulaC32H62O5
Average Molecular Weight526.843
Monoisotopic Molecular Weight526.459725096
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl henicosanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C32H62O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-26-31(34)36-29-30(28-33)37-32(35)27-25-22-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChI KeyBSLZABYWFGRAPY-PMERELPUSA-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
logP9.48ALOGPS
logP10.67ChemAxon
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 Count31ChemAxon
Refractivity153.9 m³·mol⁻¹ChemAxon
Polarizability68.9 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, Positivesplash10-0ac0-9574570000-770220cca889ef2aa59eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-74228c3565c9006fde85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zh9-0099090000-262699a4185ae3a0ec14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uf3-0099090000-db224426bdcb2f7fb7bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-2663190000-b814371991fe630feb9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-9306000000-3276ba0c6cc0686ec7a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9401000000-53208a6c2ba0243ec354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-1904030000-c94be6700a277d4f31a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3908000000-93f23bb449eda3c16459View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1809000000-65e59797f75ac7540fc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ai0-0191910000-a7c4561b0c759d3b79efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-bb0396d1195b3bfd82cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zh9-0088090000-b1f2498df4a04ec7c430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uf3-0088090000-53d30a6da9dcc008bfd9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094229
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066185
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802695
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(21:0/8:0/0:0) + Tridecanoyl-CoA → TG(21:0/8:0/13:0) + Coenzyme Adetails
DG(21:0/8:0/0:0) + Lauroyl-CoA → TG(21:0/8:0/12:0) + Coenzyme Adetails
DG(21:0/8:0/0:0) + Palmityl-CoA → TG(21:0/8:0/16:0) + Coenzyme Adetails
DG(21:0/8:0/0:0) + Docosanoyl-CoA → TG(21:0/8:0/22:0) + Coenzyme Adetails
DG(21:0/8:0/0:0) + Stearoyl-CoA → TG(21:0/8:0/18:0) + Coenzyme Adetails