Showing metabocard for DG(21:0/10:0/0:0) (BMDB0065506)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:15 UTC
Update Date2020-05-21 16:29:10 UTC
BMDB IDBMDB0065506
Secondary Accession Numbers
  • BMDB65506
Metabolite Identification
Common NameDG(21:0/10:0/0:0)
DescriptionDG(21:0/10:0/0:0) 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(21:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-decanoyl-sn-glycerol SMPDB, HMDB
DG(31:0) SMPDB, HMDB
Dag(21:0/10:0/0:0) SMPDB, HMDB
Dag(31:0) SMPDB, HMDB
Diacylglycerol(21:0/10:0/0:0) SMPDB, HMDB
Diacylglycerol(31:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/10:0/0:0)SMPDB
1-heneicosyloyl-2-animal fats-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(21:0/10:0)Lipid Annotator, HMDB
Diacylglycerol(31:0)Lipid Annotator
DAG(31:0)Lipid Annotator
DAG(21:0/10:0)Lipid Annotator, HMDB
DG(21:0/10:0)Lipid Annotator, HMDB
1-heneicosyloyl-2-decanoic acid-sn-glycerolLipid Annotator, HMDB
DG(31:0)Lipid Annotator
DiacylglycerolLipid Annotator
(2S)-2-(Decanoyloxy)-3-hydroxypropyl henicosanoic acidGenerator, HMDB
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-2-(decanoyloxy)-3-hydroxypropyl henicosanoate
Traditional Name(2S)-2-(decanoyloxy)-3-hydroxypropyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C34H66O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-24-26-28-33(36)38-31-32(30-35)39-34(37)29-27-25-22-10-8-6-4-2/h32,35H,3-31H2,1-2H3/t32-/m0/s1
InChI KeyBDHCNQLNSDEXJY-YTTGMZPUSA-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
logP9.8ALOGPS
logP11.56ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity163.1 m³·mol⁻¹ChemAxon
Polarizability73.04 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, Positivesplash10-0a4r-9446553000-f0e73a6bcf9f706e1af0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(21:0/10:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0069-0099090000-f4f086347c07e3e4de85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00cr-0099090000-15a6e2de32e0d97b425fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2941060000-390e94e44a0a68d7e292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4914010000-35eadabe6551ee87e378View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9612000000-ba4a29e8935abd0797fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0069-0088090000-8134b7b4d3dbb5c9fa62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00cr-0088090000-95c81a61bb62b4e128fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-2709080000-e714158bf13db72c0f60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-3629010000-eb2a32ebe1f6c8ceae7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-1709000000-f41dc644fa8046296621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14i0-0191910000-7dc3c3867e0b343a0024View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094235
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066191
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802698
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(21:0/10:0/0:0) + Stearoyl-CoA → TG(21:0/10:0/18:0) + Coenzyme Adetails
DG(21:0/10:0/0:0) + Tridecanoyl-CoA → TG(21:0/10:0/13:0) + Coenzyme Adetails
DG(21:0/10:0/0:0) + Heptadecanoyl CoA → TG(21:0/10:0/17:0) + Coenzyme Adetails
DG(21:0/10:0/0:0) + Lauroyl-CoA → TG(21:0/10:0/12:0) + Coenzyme Adetails
DG(21:0/10:0/0:0) + Docosanoyl-CoA → TG(21:0/10:0/22:0) + Coenzyme Adetails