Showing metabocard for DG(19:0/i-21:0/0:0) (BMDB0065368)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:00:48 UTC
Update Date2020-05-21 16:29:16 UTC
BMDB IDBMDB0065368
Secondary Accession Numbers
  • BMDB65368
Metabolite Identification
Common NameDG(19:0/i-21:0/0:0)
DescriptionDG(19:0/i-21:0/0:0) 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(19:0/i-21:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-nonadecyloyl-2-isoheneicosanoyl-sn-glycerolSMPDB, HMDB
DG(19:0/i-21:0)SMPDB, HMDB
DG(40:0)SMPDB, HMDB
Dag(19:0/i-21:0)SMPDB, HMDB
Dag(40:0)SMPDB, HMDB
Diacylglycerol(19:0/i-21:0)SMPDB, HMDB
Diacylglycerol(40:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(19:0/i-21:0/0:0)SMPDB
1-nonadecanoyl-2-isoheneicosanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoic acidGenerator, HMDB
Chemical FormulaC43H84O5
Average Molecular Weight681.14
Monoisotopic Molecular Weight680.631875805
IUPAC Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate
Traditional Name(2S)-1-hydroxy-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-42(45)47-39-41(38-44)48-43(46)37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1
InChI KeyNBWHGGLABSQMIT-RWYGWLOXSA-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
logP10.53ALOGPS
logP15.4ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity204.45 m³·mol⁻¹ChemAxon
Polarizability91.63 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-a996981cc7eab232c7d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06si-0009004000-afd8437a8226c87360cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-0009004000-9554f0457d3dc60e0497View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-f13f4fb2a7eb01fe42d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-f13f4fb2a7eb01fe42d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a90-0009600100-fd7c9c729e5645c52612View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1039006000-a4b552c07a86a2db2ccfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-3069000000-2c4d3c2e8cbba600c9d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-2197000000-398bc2cb52ce3d940ffdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-f14e65ae75b5f7d9ae8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06si-0009004000-ce842448be6f33c0f597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053s-0009004000-8148a6eaceaaef6cc31bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-2019004000-8e680bf3d3dfeeea9ad7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4249001000-cd4d52c47885a1403b39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9213000000-b2aeddb36f8ae6c38f9bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094097
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066053
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802631
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(19:0/i-21:0/0:0) + Lauroyl-CoA → TG(19:0/i-21:0/12:0) + Coenzyme Adetails
DG(19:0/i-21:0/0:0) + Tridecanoyl-CoA → TG(19:0/i-21:0/13:0) + Coenzyme Adetails
DG(19:0/i-21:0/0:0) + Palmityl-CoA → TG(19:0/i-21:0/16:0) + Coenzyme Adetails
DG(19:0/i-21:0/0:0) + Heptadecanoyl CoA → TG(19:0/i-21:0/17:0) + Coenzyme Adetails
DG(19:0/i-21:0/0:0) + Stearoyl-CoA → TG(19:0/i-21:0/18:0) + Coenzyme Adetails