Showing metabocard for DG(10:0/13:0/0:0) (BMDB0064239)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:05 UTC
Update Date2020-05-21 16:29:14 UTC
BMDB IDBMDB0064239
Secondary Accession Numbers
  • BMDB64239
Metabolite Identification
Common NameDG(10:0/13:0/0:0)
DescriptionDG(10:0/13:0/0:0) 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(10:0/13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-tridecyloyl-sn-glycerol SMPDB, HMDB
DG(23:0) SMPDB, HMDB
Dag(10:0/13:0/0:0) SMPDB, HMDB
Dag(23:0) SMPDB, HMDB
Diacylglycerol(10:0/13:0/0:0) SMPDB, HMDB
Diacylglycerol(23:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(10:0/13:0/0:0)SMPDB
1-animal fats-2-animal fats-sn-glycerolLipid Annotator, HMDB
1-decanoic acid-2-tridecyloyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(23:0)Lipid Annotator
Diacylglycerol(10:0/13:0)Lipid Annotator, HMDB
DG(23:0)Lipid Annotator
DG(10:0/13:0)Lipid Annotator, HMDB
DAG(23:0)Lipid Annotator
DiacylglycerolLipid Annotator
DAG(10:0/13:0)Lipid Annotator, HMDB
(2S)-1-(Decanoyloxy)-3-hydroxypropan-2-yl tridecanoic acidGenerator, HMDB
Chemical FormulaC26H50O5
Average Molecular Weight442.681
Monoisotopic Molecular Weight442.36582471
IUPAC Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl tridecanoate
Traditional Name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-14-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1
InChI KeyFGCSDNFULCDQPV-DEOSSOPVSA-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 locations
  • Cell membrane
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
logP7.86ALOGPS
logP8ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity126.29 m³·mol⁻¹ChemAxon
Polarizability55.68 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, Positivesplash10-059b-5904500000-856d6e63b8b427b9ccb6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-22d4b79e3c2a9c5b3eb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0090400000-2d841d68c0913e8c9b36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0200-0090400000-36f4af64073c30221ca7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-5280ec2494dd3a7d3545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0090400000-09e61ae6eb6736092f7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0200-0090400000-4c02753ed442241d9619View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01vo-1490600000-b4e000d188ac27030e8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3980100000-c835c443ef459881f32dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mb9-1920000000-0aa102c0d4d7bf6b7813View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0095-1960500000-532264701b90718a9574View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-2920100000-6f750e57c12c278b69ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-9710000000-1289f4b347b3b5642cefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-5a936568a1cd0f163173View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000900000-5a936568a1cd0f163173View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udo-0090000000-6fb13748cc19e98f9503View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092967
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064929
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53495074
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(10:0/13:0/0:0) + Tridecanoyl-CoA → TG(10:0/13:0/13:0) + Coenzyme Adetails
DG(10:0/13:0/0:0) + Palmityl-CoA → TG(10:0/13:0/16:0) + Coenzyme Adetails