Showing metabocard for DG(21:0/12:0/0:0) (BMDB0065512)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:21 UTC
Update Date2020-05-21 16:29:11 UTC
BMDB IDBMDB0065512
Secondary Accession Numbers
  • BMDB65512
Metabolite Identification
Common NameDG(21:0/12:0/0:0)
DescriptionDG(21:0/12:0/0:0) 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(21:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-lauroyl-sn-glycerol SMPDB, HMDB
DG(33:0) SMPDB, HMDB
Dag(21:0/12:0/0:0) SMPDB, HMDB
Dag(33:0) SMPDB, HMDB
Diacylglycerol(21:0/12:0/0:0) SMPDB, HMDB
Diacylglycerol(33:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/12:0/0:0)SMPDB
1-heneicosyloyl-2-dodecanoyl-sn-glycerolLipid Annotator, HMDB
DG(33:0)Lipid Annotator
DAG(21:0/12:0)Lipid Annotator, HMDB
Diacylglycerol(21:0/12:0)Lipid Annotator, HMDB
Diacylglycerol(33:0)Lipid Annotator
DG(21:0/12:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
DAG(33:0)Lipid Annotator
(2S)-2-(Dodecanoyloxy)-3-hydroxypropyl henicosanoic acidGenerator, HMDB
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl henicosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C36H70O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-22-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1
InChI KeyHQMDZYFMDSOCLQ-UMSFTDKQSA-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
logP10.06ALOGPS
logP12.45ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity172.3 m³·mol⁻¹ChemAxon
Polarizability77.22 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, Positivesplash10-0ac9-9428565000-cc322941788e346df4f1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(21:0/12:0/0:0),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, Positivesplash10-0udi-0000009000-49b2b159cdae957b2e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-0099071000-32a76495083e759cc2deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-0099036000-3c1ba1cd45b5b1815736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-2709080000-b7205ef9faa62b930792View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3449010000-9b6c6a859404c44b6861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-1619000000-6a009940e527704fb903View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1961060000-06d7f83fafe7ea383d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-4915020000-aaea30be16898a7a8cadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8913000000-7c694b225c86b6a962c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-e0eb2565984ef7efb01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-0099071000-0523d84334135d238f7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-0099036000-39f3e07e24cf77649ba5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-cdf45767eab8a4271d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0091701000-7c6189193934934d9257View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094241
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066197
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802701
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(21:0/12:0/0:0) + Tridecanoyl-CoA → TG(21:0/12:0/13:0) + Coenzyme Adetails
DG(21:0/12:0/0:0) + Lauroyl-CoA → TG(21:0/12:0/12:0) + Coenzyme Adetails
DG(21:0/12:0/0:0) + Docosanoyl-CoA → TG(21:0/12:0/22:0) + Coenzyme Adetails
DG(21:0/12:0/0:0) + Palmityl-CoA → TG(21:0/12:0/16:0) + Coenzyme Adetails
DG(21:0/12:0/0:0) + Stearoyl-CoA → TG(21:0/12:0/18:0) + Coenzyme Adetails