DG(15:0/15:0/0:0) (CHEM036418)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:30:12 UTC
Update Date2016-11-09 01:21:30 UTC
Accession NumberCHEM036418
Identification
Common NameDG(15:0/15:0/0:0)
ClassSmall Molecule
DescriptionDG(15:0/15:0/0:0), also known as DAG(15:0/15:0) or dg(15:0/15:0/0:0), belongs to the class of organic compounds known as 1,2-dg(15:0/15:0/0:0)s. These are dg(15:0/15:0/0:0)s containing a glycerol acylated at positions 1 and 2. Thus, DG(15:0/15:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(15:0/15:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. DG(15:0/15:0/0:0) exists in all living organisms, ranging from bacteria to humans. DG(15:0/15:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, DG(15:0/15:0/0:0) can be biosynthesized from PA(15:0/15:0) through the action of the enzyme phosphatidate phosphatase. In addition, DG(15:0/15:0/0:0) and pentadecanoyl-CoA can be converted into TG(15:0/15:0/15:0); which is mediated by the enzyme dg(15:0/15:0/0:0) O-acyltransferase. In cattle, DG(15:0/15:0/0:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/15:0/15:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Dipentadecanoyl-sn-glycerolChEBI
DAG(15:0/15:0)ChEBI
DG(15:0/15:0)ChEBI
Diacylglycerol(15:0/15:0)ChEBI
1,2-Dipentadecanoyl-rac-glycerolHMDB
DAG(30:0)HMDB
DG(30:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(30:0)HMDB
DiglycerideHMDB
DG(15:0/15:0/0:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Mass540.858 g/mol
Monoisotopic Mass540.475 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl pentadecanoate
Traditional Namediacylglycerol
SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChI KeyFWYXULJVROPNGE-HKBQPEDESA-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP9.59ALOGPS
logP11.11ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity158.5 m³·mol⁻¹ChemAxon
Polarizability71.1 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-6439580000-d327745d3e7627b8e49dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/15:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-81613ecc1cb6fb3a00c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0090090000-d4369af137eb7fae3884Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-0090090000-33201d210a35c2eb057bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1063090000-046f7a3ee45ab09c0d13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1090000000-aaa539f90d6afc99cad7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0190000000-bea3f34e166c1857d1f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-cf153cdcb2b7b638c410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0019010000-e8fd7c9fc564647689caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-1091070000-fe3f9fde98125205cbadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bd-4191010000-bfc9e2e0d6c204b1548dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9580000000-54142a913597c2994017Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-aad3208fb30baf851225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0080090000-d77c5eb51a7668031e3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-0080090000-bfb98f607ebd8fdeb808Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0007068
FooDB IDFDB024262
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18650379
ChEBI ID88705
PubChem Compound ID18642216
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB23271
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20671299