DG(16:0/14:0/0:0) (CHEM036445)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:34:15 UTC
Update Date2016-11-09 01:21:30 UTC
Accession NumberCHEM036445
Identification
Common NameDG(16:0/14:0/0:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-3-Hydroxy-2-(tetradecanoyloxy)propyl palmitateChEBI
1-Hexadecanoyl-2-tetradecanoyl-sn-glycerolChEBI
1-Palmitoyl-2-myristoyl-sn-glycerolChEBI
DAG(16:0/14:0)ChEBI
DG(16:0/14:0)ChEBI
Diacylglycerol(16:0/14:0)ChEBI
(2S)-3-Hydroxy-2-(tetradecanoyloxy)propyl palmitic acidGenerator
DAG(30:0)HMDB
DG(30:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(30:0)HMDB
DiglycerideHMDB
DG(16:0/14:0/0:0)Lipid Annotator
Chemical FormulaC33H64O5
Average Molecular Mass540.858 g/mol
Monoisotopic Mass540.475 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl hexadecanoate
Traditional Namediacylglycerol
SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChI KeyYXWUQOYZMIXAFY-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 DescriptorsNot Available
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
Polarizability71.18 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, Positivesplash10-01p9-6376590000-caf855ed790ddc9fb723Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:0/14:0/0:0),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, Positivesplash10-03kr-0099090000-19c3a721a638d90ccbffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g9-0099090000-70f9e2750c7a25d335c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-aad3208fb30baf851225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kr-0088090000-170b40e89b5944f4334aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g9-0088090000-7d44b8e7a31c86b21a91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03du-0391050000-c4b5e825435ef38be185Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ki-4692010000-6dc543d92c2bf0050df7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c09-9761000000-e8dac2f7391c3233af75Spectrum
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, Positivesplash10-0a50-0019000000-2be328e28db7f4b6ae17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-1093050000-a6ca5dee30b53515d5e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-e23f37a153da5599ccf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1190000000-7a914bbd45a38887cf1dSpectrum
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 IDHMDB0007095
FooDB IDFDB024289
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24765928
ChEBI ID88759
PubChem Compound ID53478024
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB23279
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20671299
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24925915