Showing metabocard for DG(O-16:0/18:1(9Z)) (BMDB0062646)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:09:18 UTC
Update Date2020-06-04 20:31:01 UTC
MCDB ID BMDB0062646
Secondary Accession Numbers
  • BMDB62646
Metabolite Identification
Common NameDG(O-16:0/18:1(9Z))
DescriptionDG(O-16:0/18:1(9Z)), also known as dg(o-16:0/18:1), belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively. Thus, DG(O-16:0/18:1(9Z)) is considered to be a diradylglycerol lipid molecule. DG(O-16:0/18:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H72O4
Average Molecular Weight580.979
Monoisotopic Molecular Weight580.543060798
IUPAC Name(2R)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2R)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m1/s1
InChI KeyZDRGKGZHXIWXJD-QJEXQQAGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1-alkyl,2-acylglycerols
Alternative Parents
Substituents
  • 1-alkyl,2-acylglycerol
  • Fatty acid ester
  • Glycerol ether
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP10.47ALOGPS
logP12.91ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity178.26 m³·mol⁻¹ChemAxon
Polarizability77.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Concentrations
StatusValueReferenceDetails
Detected and Quantified301 +/- 15 uM details
Detected and Quantified448 +/- 16 uM details
Detected and Quantified800 +/- 5 uM details
Detected and Quantified16 +/- 1 uM details
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB097930
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102427949
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.