Showing metabocard for DG(21:0/16:0/0:0) (BMDB0065572)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:04:22 UTC
Update Date2020-05-21 16:29:11 UTC
BMDB IDBMDB0065572
Secondary Accession Numbers
  • BMDB65572
Metabolite Identification
Common NameDG(21:0/16:0/0:0)
DescriptionDG(21:0/16:0/0:0) 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(21:0/16:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-palmitoyl-sn-glycerol SMPDB, HMDB
DG(37:0) SMPDB, HMDB
Dag(21:0/16:0/0:0) SMPDB, HMDB
Dag(37:0) SMPDB, HMDB
Diacylglycerol(21:0/16:0/0:0) SMPDB, HMDB
Diacylglycerol(37:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/16:0/0:0)SMPDB
1-heneicosyloyl-2-hexadecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(37:0)Lipid Annotator
DG(21:0/16:0)Lipid Annotator, HMDB
1-heneicosyloyl-2-palmitoyl-sn-glycerolLipid Annotator
DG(37:0)Lipid Annotator
DiacylglycerolLipid Annotator
DAG(21:0/16:0)Lipid Annotator, HMDB
Diacylglycerol(21:0/16:0)Lipid Annotator, HMDB
Diacylglycerol(37:0)Lipid Annotator
(2S)-2-(Hexadecanoyloxy)-3-hydroxypropyl henicosanoic acidGenerator, HMDB
Chemical FormulaC40H78O5
Average Molecular Weight639.059
Monoisotopic Molecular Weight638.584925612
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl henicosanoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3/t38-/m0/s1
InChI KeyGNASJOSOGLTAPV-LHEWISCISA-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
logP10.44ALOGPS
logP14.23ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity190.7 m³·mol⁻¹ChemAxon
Polarizability85.62 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 (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(21:0/16:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-f73e04973450fc717642View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03lr-0009004000-347a9e1fde31a89c3db7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h9-0009004000-25327065f7f33b086f75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-2079007000-eb6c8c032f5b41cda65aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dr-3069000000-dd8a0baebef5c972a8fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2169000000-df0705d82c2226c1df48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-823c70d734c3fc93caffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-823c70d734c3fc93caffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a50-0019701000-950955ff46ec62eb47ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1296007000-5b28d57aba0329bfd638View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01w0-3889003000-38f8279288626432af9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4s-9645000000-9e742491dea2897bf449View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-21fd620f481b3cfc210aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03lr-0009004000-0cae5382d6041ff4a629View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h9-0009004000-7a57befa0ab6ec3c100bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094301
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066257
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802731
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(21:0/16:0/0:0) + Stearoyl-CoA → TG(21:0/16:0/18:0) + Coenzyme Adetails
DG(21:0/16:0/0:0) + Heptadecanoyl CoA → TG(21:0/16:0/17:0) + Coenzyme Adetails
DG(21:0/16:0/0:0) + Palmityl-CoA → TG(21:0/16:0/16:0) + Coenzyme Adetails
DG(21:0/16:0/0:0) + Docosanoyl-CoA → TG(21:0/16:0/22:0) + Coenzyme Adetails