Showing metabocard for DG(20:0/18:0/0:0) (BMDB0007361)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:35:48 UTC
Update Date2020-06-04 20:14:25 UTC
MCDB ID BMDB0007361
Secondary Accession Numbers
  • BMDB07361
Metabolite Identification
Common NameDG(20:0/18:0/0:0)
DescriptionDG(20:0/18:0/0:0), also known as diacylglycerol(38:0) or DG(20:0/18:0), belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, DG(20:0/18:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(20:0/18:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(38:0)HMDB
Diacylglycerol(38:0)HMDB
DiglycerideHMDB
DG(20:0/18:0)HMDB
DiacylglycerolHMDB
DAG(20:0/18:0)HMDB
DG(38:0)HMDB
1-Arachidonyl-2-stearoyl-sn-glycerolHMDB
1-Eicosanoyl-2-octadecanoyl-sn-glycerolHMDB
Diacylglycerol(20:0/18:0)HMDB
DG(20:0/18:0/0:0)Lipid Annotator
Chemical FormulaC41H80O5
Average Molecular Weight653.0709
Monoisotopic Molecular Weight652.60057567
IUPAC Name(2S)-3-hydroxy-2-(octadecanoyloxy)propyl icosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChI KeySCGCTMVKIGULND-KDXMTYKHSA-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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.51ALOGPS
logP14.67ChemAxon
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 Count40ChemAxon
Refractivity195.3 m³·mol⁻¹ChemAxon
Polarizability88.19 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-17View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:0/18:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot Available2021-11-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-d4ccc03f09b423ce2e822017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014x-0009004000-88d04b960914de5a89b12017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bf-0009004000-2092404ea62ca1cf4e892017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-a3962df72e96bfedd6d82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014x-0009004000-98ffb1b9d77026deb2d82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bf-0009004000-cbce2b44cd9556e7e1d92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbc-0196006000-78898788b270caf73c1c2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1294001000-b8b17535e4feb2095e832021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066v-9764000000-92f2ee937d3cd5407e152021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-1069007000-7c49aadd949ab33b94bd2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08gl-2059000000-8e2ef47eb63689d8c5082021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-090u-2196000000-65e3abc4ee1d98dd745a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-9c727e92946e8c4747fb2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-9c727e92946e8c4747fb2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03do-0009000000-bb10ed9fe7d8a6f6de392021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified6.1 +/- 0.1 uM details
Detected and Quantified38 +/- 1 uM details
Detected and Quantified57 +/- 1 uM details
Detected and Quantified1.6 +/- 0.1 uM details
HMDB IDHMDB0007361
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB024554
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3246949
PDB IDNot Available
ChEBI ID89002
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.