Showing metabocard for DG(19:0/10:0/0:0) (BMDB0065273)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:59:10 UTC
Update Date2020-04-22 16:04:29 UTC
BMDB IDBMDB0065273
Secondary Accession Numbers
  • BMDB65273
Metabolite Identification
Common NameDG(19:0/10:0/0:0)
DescriptionDG(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(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-Nonadecanoyl-2-animal fats-sn-glycerolHMDB
Diacylglycerol(29:0)HMDB
DG(19:0/10:0)HMDB
DG(29:0)HMDB
DiglycerideHMDB
1-Nonadecanoyl-2-decanoic acid-sn-glycerolHMDB
DAG(19:0/10:0)HMDB
DAG(29:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(19:0/10:0)HMDB
DG(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 nonadecanoate
Traditional Name(2S)-2-(decanoyloxy)-3-hydroxypropyl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C32H62O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-20-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChI KeyNEWGNTPUPSJKRI-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 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
logP9.44ALOGPS
logP10.67ChemAxon
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 Count31ChemAxon
Refractivity153.9 m³·mol⁻¹ChemAxon
Polarizability68.69 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, Positivesplash10-0zni-9474680000-35d0f3d642d6912c5c99View 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, Positivesplash10-056r-2951060000-33b5883fd469fe9d6a04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5922010000-c01b3d0a7314dcc165beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7j-9520000000-7eb889ae621c1da0fc66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-2863090000-dee7e4065af752fa8dd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-3691010000-61435ff9226cf3147735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0092-2890000000-e7d34fc36fb017bdc080View 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, Positivesplash10-0002-0000090000-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
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094001
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065957
KNApSAcK IDNot Available
Chemspider ID74858484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802586
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available