Showing metabocard for DG(18:0/21:0/0:0)[iso2] (BMDB0062631)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:09:03 UTC
Update Date2020-06-04 20:11:22 UTC
MCDB ID BMDB0062631
Secondary Accession Numbers
  • BMDB62631
Metabolite Identification
Common NameDG(18:0/21:0/0:0)[iso2]
DescriptionDG(18:0/21:0/0:0), also known as diacylglycerol(39:0) or DG(18:0/21:0), 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(18:0/21:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(18:0/21:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H82O5
Average Molecular Weight667.113
Monoisotopic Molecular Weight666.61622574
IUPAC Name(2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl henicosanoate
Traditional Name(2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1
InChI KeyRJBJDNUTASYQLX-RRHRGVEJSA-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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.57ALOGPS
logP15.12ChemAxon
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 Count41ChemAxon
Refractivity199.91 m³·mol⁻¹ChemAxon
Polarizability91.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Concentrations
StatusValueReferenceDetails
Detected and Quantified9.7 +/- 0.2 uM details
Detected and Quantified32 +/- 3 uM details
Detected and Quantified35 +/- 2 uM details
Detected and Quantified2.5 +/- 0.1 uM details
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59693034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800277
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.