DG(14:0/18:0/0:0) (CHEM036363)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:25:26 UTC
Update Date2016-11-09 01:21:29 UTC
Accession NumberCHEM036363
Identification
Common NameDG(14:0/18:0/0:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(32:0)Lipid Annotator, HMDB
DG(14:0/18:0/0:0)Lipid Annotator
DiglycerideLipid Annotator, HMDB
1-myristoyl-2-stearoyl-sn-glycerolLipid Annotator, HMDB
DAG(14:0/18:0)Lipid Annotator, HMDB
DG(32:0)Lipid Annotator, HMDB
Diacylglycerol(14:0/18:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
Diacylglycerol(32:0)Lipid Annotator, HMDB
1-tetradecanoyl-2-octadecanoyl-sn-glycerolLipid Annotator, HMDB
DG(14:0/18:0)Lipid Annotator, HMDB
Chemical FormulaC35H68O5
Average Molecular Mass568.911 g/mol
Monoisotopic Mass568.507 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl octadecanoate
Traditional Namediacylglycerol
SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
InChI KeyKMVLRLSCKJNBHV-XIFFEERXSA-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 Solubility2.0e-05 g/LALOGPS
logP9.91ALOGPS
logP12ChemAxon
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 Count34ChemAxon
Refractivity167.7 m³·mol⁻¹ChemAxon
Polarizability74.77 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, Positivesplash10-07kr-7195674000-e10a915ab0ff660d8b85Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:0/18:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-a6675419407dc9ffb69cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-0099090000-9e715f6041ba8a6a3289Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0099090000-b8aeb4d26898ad802091Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-83d3342f154c7f0771aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0009000000-feeb406fdb5f1a100a4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-2d16a013111540b8e126Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-0088090000-dc1fc6049deef1fb79f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0088090000-7c250bf6a39673fdfbd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017i-1092050000-47de59ff0359ea686b73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-2092000000-c9cb1435e772867ee374Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-1290000000-bc98589a99f5fc02bc11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1195050000-6cd7f89d920428d4ba74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3391010000-635513d229c11b799aadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avl-9651000000-a5fedd5ea340893a5d67Spectrum
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 IDHMDB0007013
FooDB IDFDB024207
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24765847
ChEBI IDNot Available
PubChem Compound ID53477951
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB23265
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available