Showing metabocard for DG(20:0/12:0/0:0) (BMDB0065396)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:20 UTC
Update Date2020-05-21 16:29:09 UTC
BMDB IDBMDB0065396
Secondary Accession Numbers
  • BMDB65396
Metabolite Identification
Common NameDG(20:0/12:0/0:0)
DescriptionDG(20:0/12:0/0:0) 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(20:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidoyl-2-lauroyl-sn-glycerol SMPDB, HMDB
DG(32:0) SMPDB, HMDB
Dag(20:0/12:0/0:0) SMPDB, HMDB
Dag(32:0) SMPDB, HMDB
Diacylglycerol(20:0/12:0/0:0) SMPDB, HMDB
Diacylglycerol(32:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(20:0/12:0/0:0)SMPDB
DAG(32:0)Lipid Annotator
Diacylglycerol(20:0/12:0)Lipid Annotator, HMDB
1-arachidonyl-2-dodecanoyl-sn-glycerolLipid Annotator, HMDB
DG(32:0)Lipid Annotator
DiacylglycerolLipid Annotator
Diacylglycerol(32:0)Lipid Annotator
DAG(20:0/12:0)Lipid Annotator, HMDB
1-eicosanoyl-2-dodecanoyl-sn-glycerolLipid Annotator, HMDB
DG(20:0/12:0)Lipid Annotator, HMDB
(2S)-2-(Dodecanoyloxy)-3-hydroxypropyl icosanoic acidGenerator, HMDB
Chemical FormulaC35H68O5
Average Molecular Weight568.924
Monoisotopic Molecular Weight568.50667529
IUPAC Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-21-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
InChI KeyPOIMJZUYMUGHPM-XIFFEERXSA-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
logP9.93ALOGPS
logP12ChemAxon
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 Count34ChemAxon
Refractivity167.7 m³·mol⁻¹ChemAxon
Polarizability75.02 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, Positivesplash10-00wm-9456574000-1313f5dd3acd1959d8c7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:0/12:0/0:0),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, Positivesplash10-000i-0000090000-a6675419407dc9ffb69cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-0099090000-783b99d798d213f5d787View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-0099090000-5acfef774fd1d66dc686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-2709080000-9088f70003830e9473c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-4589010000-50a022740aec4a9ea756View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fv-2967000000-f3461c24c0aad1e43daeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067i-1961060000-706aa3b7a453ea8104e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nb-4933020000-c46c62ccbe743acf30e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-8931000000-770a51c74cbe99011b21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-0099010000-5e48dc5cf4bac7f258ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-2d16a013111540b8e126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-0088090000-2acc38cdafa50a714fbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-0088090000-ed9377dd2b475eda90a2View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094125
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066081
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802644
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(20:0/12:0/0:0) + Palmityl-CoA → TG(20:0/12:0/16:0) + Coenzyme Adetails
DG(20:0/12:0/0:0) + Stearoyl-CoA → TG(20:0/12:0/18:0) + Coenzyme Adetails
DG(20:0/12:0/0:0) + Heptadecanoyl CoA → TG(20:0/12:0/17:0) + Coenzyme Adetails
DG(20:0/12:0/0:0) + Docosanoyl-CoA → TG(20:0/12:0/22:0) + Coenzyme Adetails
DG(20:0/12:0/0:0) + Tridecanoyl-CoA → TG(20:0/12:0/13:0) + Coenzyme Adetails
DG(20:0/12:0/0:0) + Lauroyl-CoA → TG(20:0/12:0/12:0) + Coenzyme Adetails