Showing metabocard for DG(16:0/0:0/19:0) (BMDB0064939)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:53:14 UTC
Update Date2020-04-22 16:02:22 UTC
BMDB IDBMDB0064939
Secondary Accession Numbers
  • BMDB64939
Metabolite Identification
Common NameDG(16:0/0:0/19:0)
DescriptionDG(16:0/0:0/19:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(35:0)HMDB
1-Palmitoyl-3--sn-glycerolHMDB
Diacylglycerol(16:0/0:0/19:0)HMDB
DiglycerideHMDB
DG(35:0)HMDB
DiacylglycerolHMDB
DAG(16:0/0:0/19:0)HMDB
1-Hexadecanoyl-3-nonadecanoyl-sn-glycerolHMDB
Diacylglycerol(35:0)HMDB
1-Palmitoyl-3-nonadecanoyl-sn-glycerolHMDB
DG(16:0/0:0/19:0)Lipid Annotator
Chemical FormulaC38H74O5
Average Molecular Weight611.005
Monoisotopic Molecular Weight610.553625483
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl nonadecanoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl nonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m1/s1
InChI KeySRJFEVOPQGSESZ-PSXMRANNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP10.29ALOGPS
logP13.34ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity181.5 m³·mol⁻¹ChemAxon
Polarizability82.31 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, Positivesplash10-0079-6095677000-a7e505cc60e655dfc688View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:0/0:0/19:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2177029000-42c26bac1e14d533a6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-075l-9352041000-d12a61eb45b4fd385a50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9422000000-22a0b0f9628a87ad6ae1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0074009000-0711da9b06383f6970a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-2093001000-e1dfc39abad160831d28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a71-1191000000-5b54ac993c9e1fed2386View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093667
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065627
KNApSAcK IDNot Available
Chemspider ID59693109
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800352
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available