Showing metabocard for DG(20:0/13:0/0:0) (BMDB0065404)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:01:28 UTC
Update Date2020-05-21 16:29:09 UTC
BMDB IDBMDB0065404
Secondary Accession Numbers
  • BMDB65404
Metabolite Identification
Common NameDG(20:0/13:0/0:0)
DescriptionDG(20:0/13:0/0:0) 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(20:0/13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidoyl-2-tridecyloyl-sn-glycerolHMDB
DG(33:0)HMDB
DAG(20:0/13:0/0:0)HMDB
DAG(33:0)HMDB
Diacylglycerol(20:0/13:0/0:0)HMDB
Diacylglycerol(33:0)HMDB
DiacylglycerolHMDB
DiglycerideHMDB
1-Eicosanoyl-2-animal fats-sn-glycerolHMDB
1-Arachidonyl-2-tridecyloyl-sn-glycerolHMDB
DAG(20:0/13:0)HMDB
DG(20:0/13:0)HMDB
Diacylglycerol(20:0/13:0)HMDB
(2S)-3-Hydroxy-2-(tridecanoyloxy)propyl icosanoic acidHMDB
1-arachidoyl-2-tridecyloyl-sn-glycerol SMPDB, HMDB
DG(33:0) SMPDB, HMDB
Dag(20:0/13:0/0:0) SMPDB, HMDB
Dag(33:0) SMPDB, HMDB
Diacylglycerol(20:0/13:0/0:0) SMPDB, HMDB
Diacylglycerol(33:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DG(20:0/13:0/0:0)SMPDB
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2S)-3-hydroxy-2-(tridecanoyloxy)propyl icosanoate
Traditional Name(2S)-3-hydroxy-2-(tridecanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-22-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1
InChI KeyUQXYFDGOTGZPKH-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
Polarizability77.13 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, Positivesplash10-0075-9456676000-b3e0e2238017c19eab08View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:0/13:0/0:0),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, Positivesplash10-01b9-0099071000-444e3db666984b8b207bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-0099036000-bc01edc2de5fb66b7d2bView 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, Positivesplash10-0006-0099001000-369b4080ef2dd5985bd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-1961060000-358f1ee216e71bd10213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1932010000-b074332d51067c815efeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-8921000000-94531843f99ede2d215aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-2079080000-ca1f3ede2baa68d7366fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3196000000-295d1f34a6615d5f4408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2596000000-b1903fbf78f648d58065View 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, Positivesplash10-01b9-0099071000-c534c65e84e731affb33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-0099036000-1002ea47acc1da17b3e4View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094133
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066089
KNApSAcK IDNot Available
Chemspider ID74858546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802648
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(20:0/13:0/0:0) + Palmityl-CoA → TG(20:0/13:0/16:0) + Coenzyme Adetails
DG(20:0/13:0/0:0) + Docosanoyl-CoA → TG(20:0/13:0/22:0) + Coenzyme Adetails
DG(20:0/13:0/0:0) + Tridecanoyl-CoA → TG(20:0/13:0/13:0) + Coenzyme Adetails