Benzyl beta-vicianoside (CHEM026675)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:09:58 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026675
Identification
Common NameBenzyl beta-vicianoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzyl b-vicianosideGenerator
Benzyl β-vicianosideGenerator
Chemical FormulaC33H60O30
Average Molecular Mass936.813 g/mol
Monoisotopic Mass936.317 g/mol
CAS Registry Number148031-67-8
IUPAC Name2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexanal; 2-[2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxy]oxane-3,4,5-triol; 6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol
Traditional Name2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexanal; 2-[2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxy]oxane-3,4,5-triol; 6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol
SMILESOC(COC1OCC(O)C(O)C1O)C(O)C(O)C(O)C=O.OC(COC1OCC(O)C(O)C1O)C1OC(O)C(O)C1O.OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/3C11H20O10/c12-3-1-19-11(8(17)5(3)14)20-2-4(13)9-6(15)7(16)10(18)21-9;12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4;12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h2*3-18H,1-2H2;1,4-11,13-19H,2-3H2
InChI KeyWGADDPNCZACXSD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Disaccharide
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Oxane
  • Alpha-hydroxyaldehyde
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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 Solubility548 g/LALOGPS
logP-2.9ALOGPS
logP-4.1ChemAxon
logS0.24ALOGPS
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity62.37 m³·mol⁻¹ChemAxon
Polarizability29.07 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-c7e9f69ced7c1ffd4addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-c7e9f69ced7c1ffd4addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-c7e9f69ced7c1ffd4addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000009-c3379a57db0ee9738bdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000009-c3379a57db0ee9738bdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000000009-c3379a57db0ee9738bdeSpectrum
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 IDHMDB0303172
FooDB IDFDB008511
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available