Showing metabocard for DG(24:0/20:3(8Z,11Z,14Z)/0:0) (BMDB0007807)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:44:48 UTC
Update Date2020-06-04 20:12:39 UTC
MCDB ID BMDB0007807
Secondary Accession Numbers
  • BMDB0063599
  • BMDB07807
  • BMDB63599
Metabolite Identification
Common NameDG(24:0/20:3(8Z,11Z,14Z)/0:0)
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(44:3)HMDB
DAG(24:0/20:3)HMDB
DiglycerideHMDB
Diacylglycerol(44:3)HMDB
Diacylglycerol(24:0/20:3)HMDB
1-Lignoceroyl-2-homo-g-linolenoyl-sn-glycerolHMDB
DiacylglycerolHMDB
DG(24:0/20:3)HMDB
1-Tetracosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolHMDB
DG(44:3)HMDB
DG(24:0/20:3(8Z,11Z,14Z)/0:0)Lipid Annotator
Chemical FormulaC47H86O5
Average Molecular Weight731.1827
Monoisotopic Molecular Weight730.647525862
IUPAC Name(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,30,45,48H,3-11,13,15-17,19,21-27,29,31-44H2,1-2H3/b14-12-,20-18-,30-28-/t45-/m0/s1
InChI KeyVOJMKRSTEQMACO-SNGWNOJZSA-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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.84ALOGPS
logP16.25ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity226.26 m³·mol⁻¹ChemAxon
Polarizability96.98 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 Available2021-10-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-c0e85456b98cb49dea382017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0009900900-d5785ffdd0de08d018532017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fs-0009900900-dbc868d30d97436d044d2017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-e7a4d3ebda74054d2fe42021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-e7a4d3ebda74054d2fe42021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000k-0009600100-73f5e438276097531e3e2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-2008500900-b83c00b47dbc443021ba2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2009000000-88054692868d27e17aba2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2009000000-defb29acfba351d6b3d62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-2049001700-e37fd079e3c6f9d1724d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-1397200100-3c4b5917d77a15028bed2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01s9-4449000000-7cc01ce9ba9e8e7c45f22021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-24cdce20f722ab6988142021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0008800900-0892cccb213ed0c8b5972021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fs-0008800900-cd76be9d9a7411e49ece2021-09-24View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.7 +/- 0.1 uM details
Detected and Quantified1.9 +/- 0.1 uM details
Detected and Quantified29 +/- 4 uM details
Detected and Quantified41 +/- 1 uM details
HMDB IDHMDB0007807
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478557
PDB IDNot Available
ChEBI IDNot Available
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.