Showing metabocard for DG(12:0/19:0/0:0) (BMDB0064367)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:20 UTC
Update Date2020-04-22 15:58:45 UTC
BMDB IDBMDB0064367
Secondary Accession Numbers
  • BMDB64367
Metabolite Identification
Common NameDG(12:0/19:0/0:0)
DescriptionDG(12:0/19:0/0:0) 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(12:0/19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diacylglycerol(31:0)HMDB
1-Dodecanoyl-2--sn-glycerolHMDB
DAG(31:0)HMDB
Diacylglycerol(12:0/19:0)HMDB
DiglycerideHMDB
DG(31:0)HMDB
DiacylglycerolHMDB
DAG(12:0/19:0)HMDB
1-Dodecanoyl-2-nonadecanoyl-sn-glycerolHMDB
DG(12:0/19:0)HMDB
DG(12:0/19:0/0:0)Lipid Annotator
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl nonadecanoate
Traditional Name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C34H66O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3/t32-/m0/s1
InChI KeyRGCGPOOGPUNXCH-YTTGMZPUSA-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 Descriptors
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
logP9.78ALOGPS
logP11.56ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity163.1 m³·mol⁻¹ChemAxon
Polarizability72.84 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, Positivesplash10-0irr-9474573000-827a06ffb138fa7dc4bdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(12:0/19:0/0:0),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, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0099090000-01ca315557c34626fd36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0099090000-2024bf0322c867efdf75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0088090000-2ab4989c7b9c75133baaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0088090000-6781183309af19921a2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-1195050000-45a0edf4c4828d6159d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-3591010000-d5065ea87ee909399cb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9431000000-0e61ab7de2afd4eddb5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0099010000-5c48e698e9e4df6d158bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-1390060000-a6a8a50d3a0a62a4347dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4975010000-b55745bc48902c7709c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1940000000-b4adc73889b8875d0941View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093095
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065057
KNApSAcK IDNot Available
Chemspider ID74858046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56936307
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available