Showing metabocard for DG(i-19:0/10:0/0:0) (BMDB0065275)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:59:12 UTC
Update Date2020-04-22 16:04:30 UTC
BMDB IDBMDB0065275
Secondary Accession Numbers
  • BMDB65275
Metabolite Identification
Common NameDG(i-19:0/10:0/0:0)
DescriptionDG(i-19:0/10:0/0:0) 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(i-19:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isononadecanoyl-2-animal fats-sn-glycerolHMDB
Diacylglycerol(29:0)HMDB
DG(29:0)HMDB
DG(I-19:0/10:0)HMDB
DiglycerideHMDB
DAG(I-19:0/10:0)HMDB
DAG(29:0)HMDB
DiacylglycerolHMDB
1-Isononadecanoyl-2-decanoic acid-sn-glycerolHMDB
Diacylglycerol(i-19:0/10:0)HMDB
(2S)-2-(Decanoyloxy)-3-hydroxypropyl 17-methyloctadecanoic acidHMDB
DG(i-19:0/10:0/0:0)Lipid Annotator
Chemical FormulaC32H62O5
Average Molecular Weight526.843
Monoisotopic Molecular Weight526.459725096
IUPAC Name(2S)-2-(decanoyloxy)-3-hydroxypropyl 17-methyloctadecanoate
Traditional Name(2S)-2-(decanoyloxy)-3-hydroxypropyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C32H62O5/c1-4-5-6-7-15-20-23-26-32(35)37-30(27-33)28-36-31(34)25-22-19-17-14-12-10-8-9-11-13-16-18-21-24-29(2)3/h29-30,33H,4-28H2,1-3H3/t30-/m0/s1
InChI KeyQGBHXWNSUXLQQU-PMERELPUSA-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
logP9.29ALOGPS
logP10.51ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity153.84 m³·mol⁻¹ChemAxon
Polarizability68.41 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, Positivesplash10-0udr-9651140000-7600be0bfe045c532ceeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-74228c3565c9006fde85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0099090000-d01c107c3f238560d794View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0099090000-a026064c6cbc67963c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-2863090000-4f3fed689a7a9ece0546View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-3691010000-bc9a608bce053bb74a2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0092-2890000000-8db383e7ea47b1329d1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-de32c1ca43abab70e8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui0-0179010000-266bdf627c3a5c4e920fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-bb0396d1195b3bfd82cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0088090000-4062c93538cf8833ca4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0088090000-29b65eedd91ab9ec096cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3951060000-cd2696eefdeef6668aa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7932010000-49f0de92e7edb59bc2bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9310000000-efde84c6d6f1de9f32caView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094003
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065959
KNApSAcK IDNot Available
Chemspider ID74858485
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802587
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available