Showing metabocard for DG(8:0/13:0/0:0) (BMDB0064179)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:58 UTC
Update Date2020-05-21 16:29:14 UTC
BMDB IDBMDB0064179
Secondary Accession Numbers
  • BMDB64179
Metabolite Identification
Common NameDG(8:0/13:0/0:0)
DescriptionDG(8:0/13:0/0:0) 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(8:0/13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-tridecyloyl-sn-glycerol SMPDB, HMDB
DG(21:0) SMPDB, HMDB
Dag(8:0/13:0/0:0) SMPDB, HMDB
Dag(21:0) SMPDB, HMDB
Diacylglycerol(8:0/13:0/0:0) SMPDB, HMDB
Diacylglycerol(21:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/13:0/0:0)SMPDB
1-capryloyl-2-animal fats-sn-glycerolLipid Annotator, HMDB
DG(8:0/13:0)Lipid Annotator, HMDB
1-octanoyl-2-tridecyloyl-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(8:0/13:0)Lipid Annotator, HMDB
DAG(8:0/13:0)Lipid Annotator, HMDB
DG(21:0)Lipid Annotator
DiacylglycerolLipid Annotator
Diacylglycerol(21:0)Lipid Annotator
DAG(21:0)Lipid Annotator
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl tridecanoic acidGenerator, HMDB
Chemical FormulaC24H46O5
Average Molecular Weight414.627
Monoisotopic Molecular Weight414.334524581
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl tridecanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1
InChI KeyPPOHFHWYIBFTFK-QFIPXVFZSA-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
logP7.14ALOGPS
logP7.11ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity117.09 m³·mol⁻¹ChemAxon
Polarizability51.59 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, Positivesplash10-00g0-6913500000-2a9b252e46c4723ac6c6View 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, Positivesplash10-001i-0000900000-035be37ff60bf933504aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ur1-0093100000-a3a811255bbf3ae57d40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urr-0090300000-c2c1bf57648ae371b9afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-1971400000-123b8f3eeadcafde2603View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4930000000-457cb5e6aead5e626e98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-9510000000-03bb696ba98682566167View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-2c2c47cff217c1c9566dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000900000-2c2c47cff217c1c9566dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00do-0090000000-bdedc028eaaea19f514fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2590500000-c225cc68dc3170f48e7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01xx-3960000000-b769e111972d75e71788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0910000000-a990762e2cb9cb8123fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-f3e568f71cbd27053077View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ur1-0093100000-81dfeaac930fe06315a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urr-0090300000-37b40915b68324e9c926View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092907
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064869
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802085
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(8:0/13:0/0:0) + Lauroyl-CoA → TG(8:0/13:0/12:0) + Coenzyme Adetails
DG(8:0/13:0/0:0) + Heptadecanoyl CoA → TG(8:0/13:0/17:0) + Coenzyme Adetails
DG(8:0/13:0/0:0) + Tridecanoyl-CoA → TG(8:0/13:0/13:0) + Coenzyme Adetails