Showing metabocard for DG(17:0/i-19:0/0:0) (BMDB0065102)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:56:09 UTC
Update Date2020-04-22 16:03:24 UTC
BMDB IDBMDB0065102
Secondary Accession Numbers
  • BMDB65102
Metabolite Identification
Common NameDG(17:0/i-19:0/0:0)
DescriptionDG(17:0/i-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(17:0/i-19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Margaroyl-2-isononadecanoyl-sn-glycerolHMDB
DG(36:0)HMDB
DiglycerideHMDB
DAG(36:0)HMDB
Diacylglycerol(36:0)HMDB
1-Heptadecanoyl-2-isononadecanoyl-sn-glycerolHMDB
Diacylglycerol(17:0/i-19:0)HMDB
DAG(17:0/I-19:0)HMDB
DiacylglycerolHMDB
DG(17:0/I-19:0)HMDB
DG(17:0/i-19:0/0:0)Lipid Annotator
Chemical FormulaC39H76O5
Average Molecular Weight625.032
Monoisotopic Molecular Weight624.569275547
IUPAC Name(2S)-1-(heptadecanoyloxy)-3-hydroxypropan-2-yl 17-methyloctadecanoate
Traditional Name(2S)-1-(heptadecanoyloxy)-3-hydroxypropan-2-yl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-38(41)43-35-37(34-40)44-39(42)33-30-27-24-21-18-15-12-13-16-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m0/s1
InChI KeyYGBJAPZTCBTPSG-QNGWXLTQSA-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
logP10.22ALOGPS
logP13.62ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity186.05 m³·mol⁻¹ChemAxon
Polarizability83.13 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, Positivesplash10-0uea-9772102000-1bc5ddc1de9c96e3da3dView 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(17:0/i-19:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-b7a4da88d31b5bcc2c45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0009004000-59b9fa8b9f74c324e5c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0009004000-f1bd8674b9f121b9725bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-1093005000-a03e6c88f15640c69d51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-2093000000-6625ac7e80a65b7bb575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gba-1090000000-f0ab64e0ec79e791c525View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0009000000-1f1bcda2470e373d3d07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0560-3096006000-bce9e525402a3ae71e76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-4393001000-59d01cceaaea1e1c0c1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9421000000-4fb19f8ae72311669d83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-4f85695573a777cd0fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0009004000-987530b0ff3ebdffb0f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0009004000-e1637605d67b3010fffdView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093830
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065788
KNApSAcK IDNot Available
Chemspider ID74858403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802508
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available