Octyl beta-D-glucopyranoside (CHEM017795)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:38:59 UTC
Update Date2016-11-09 01:15:40 UTC
Accession NumberCHEM017795
Identification
Common NameOctyl beta-D-glucopyranoside
ClassSmall Molecule
DescriptionAn beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-O-N-Octyl-beta-D-glucopyranosideChEBI
1-O-Octyl-beta-D-glucopyranosideChEBI
1-Octyl-beta-D-glucopyranosideChEBI
beta-D-Octyl glucosideChEBI
beta-OctylglucosideChEBI
Oct beta-GLCChEBI
Octyl beta-D-glucoseChEBI
Octyl-beta-D-glucosideChEBI
1-O-N-Octyl-b-D-glucopyranosideGenerator
1-O-N-Octyl-β-D-glucopyranosideGenerator
1-O-Octyl-b-D-glucopyranosideGenerator
1-O-Octyl-β-D-glucopyranosideGenerator
1-Octyl-b-D-glucopyranosideGenerator
1-Octyl-β-D-glucopyranosideGenerator
b-D-Octyl glucosideGenerator
Β-D-octyl glucosideGenerator
b-OctylglucosideGenerator
Β-octylglucosideGenerator
Oct b-GLCGenerator
Oct β-GLCGenerator
Octyl b-D-glucoseGenerator
Octyl β-D-glucoseGenerator
Octyl-b-D-glucosideGenerator
Octyl-β-D-glucosideGenerator
Octyl b-D-glucopyranosideGenerator
Octyl β-D-glucopyranosideGenerator
beta-OctylglucopyranosideMeSH
Octyl glucosideMeSH
N-Octyl-beta-D-glucopyranosideMeSH
OctylglucopyranosideMeSH
OctylglucosideMeSH
Octyl-alpha-D-glucosideMeSH
Octyl-D-glucoside, (alpha)-isomerMeSH
beta-Octyl-D-glucosideMeSH
Octyl Beta-D-glucosideChEMBL
Octyl b-D-glucosideGenerator
Octyl β-D-glucosideGenerator
Chemical FormulaC14H28O6
Average Molecular Mass292.369 g/mol
Monoisotopic Mass292.189 g/mol
CAS Registry Number29836-26-8
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
Traditional Nameoctyl glucoside
SMILES[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O
InChI IdentifierInChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChI KeyHEGSGKPQLMEBJL-RKQHYHRCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility16 g/LALOGPS
logP1.13ALOGPS
logP0.81ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity72.95 m³·mol⁻¹ChemAxon
Polarizability32.46 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-1490000000-227729f6d77d5ed9ec94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-2910000000-098536a9a38580e86530Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9500000000-a81fc662512220721189Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2790000000-a4f3193967a295546d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mi-3920000000-4755e38b48ae7cbd34e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-6727d797dd4d4a97f7a5Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00029424
BiGG IDNot Available
BioCyc IDCPD-7655
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID41128
PubChem Compound ID62852
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17917296
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18324857
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20092314