Showing metabocard for DG(8:0/10:0/0:0) (BMDB0064173)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:52 UTC
Update Date2020-04-22 15:57:32 UTC
BMDB IDBMDB0064173
Secondary Accession Numbers
  • BMDB64173
Metabolite Identification
Common NameDG(8:0/10:0/0:0)
DescriptionDG(8:0/10:0/0:0) 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(8:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Capryloyl-2-decanoyl-sn-glycerolHMDB
DG(18:0)HMDB
DAG(8:0/10:0/0:0)HMDB
DAG(18:0)HMDB
Diacylglycerol(8:0/10:0/0:0)HMDB
Diacylglycerol(18:0)HMDB
DiacylglycerolHMDB
DiglycerideHMDB
1-Capryloyl-2-animal fats-sn-glycerolHMDB
DAG(8:0/10:0)HMDB
DG(8:0/10:0)HMDB
Diacylglycerol(8:0/10:0)HMDB
1-Octanoyl-2-decanoic acid-sn-glycerolHMDB
1-capryloyl-2-decanoyl-sn-glycerol SMPDB, HMDB
DG(18:0) SMPDB, HMDB
Dag(8:0/10:0/0:0) SMPDB, HMDB
Dag(18:0) SMPDB, HMDB
Diacylglycerol(8:0/10:0/0:0) SMPDB, HMDB
Diacylglycerol(18:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DG(8:0/10:0/0:0)SMPDB
Chemical FormulaC21H40O5
Average Molecular Weight372.546
Monoisotopic Molecular Weight372.287574388
IUPAC Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl decanoate
Traditional Name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl decanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1
InChI KeyYOYOQXRPUDEPAK-IBGZPJMESA-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
logP5.88ALOGPS
logP5.78ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity103.28 m³·mol⁻¹ChemAxon
Polarizability45.13 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, Positivesplash10-004i-7933200000-9e243603f3f7122594abView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-1f8ea96cbaf0f9c826e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zk9-0094000000-5304e1595518491ec0d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui3-0094000000-4463ba42559690cc6565View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2935000000-0921db761c9f3a3aff6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-2910000000-ecdb72d24d968f95cdfeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-bfc524156f1d96275c5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05di-2965000000-dedc43c6c6444bfce57dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-4920000000-6be6269a93ba3c9039abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9510000000-83e16fe48d9233beb82dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-e444e2de521d0ebb041bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zk9-0094000000-7edbf96906ab2eaf69f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui3-0094000000-b29638d9581e701d0047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c0752f44065cd8cdf6c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-c0752f44065cd8cdf6c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur0-0190000000-b66412de00e326ed644dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092901
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064863
KNApSAcK IDNot Available
Chemspider ID34993673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73416317
PDB IDNot Available
ChEBI ID187340
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available