D-Glucopyranose, 2-O-.beta.-D-glucopyranosyl- (CHEM010860)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:29:15 UTC
Update Date2016-11-09 01:14:17 UTC
Accession NumberCHEM010860
Identification
Common NameD-Glucopyranose, 2-O-.beta.-D-glucopyranosyl-
ClassSmall Molecule
DescriptionA glycosylglucose that is D-glucose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-O-beta-D-Glucopyranosyl-beta-D-glucopyranoseChEBI
2-O-beta-D-Glucopyranosyl-D-glucoseChEBI
alpha-SophoroseChEBI
2-O-b-D-Glucopyranosyl-b-D-glucopyranoseGenerator
2-O-Β-D-glucopyranosyl-β-D-glucopyranoseGenerator
2-O-b-D-Glucopyranosyl-D-glucoseGenerator
2-O-Β-D-glucopyranosyl-D-glucoseGenerator
a-SophoroseGenerator
Α-sophoroseGenerator
2-O-beta-D-Glucopyranosyl-alpha-D-glucoseMeSH
Chemical FormulaC12H22O11
Average Molecular Mass342.297 g/mol
Monoisotopic Mass342.116 g/mol
CAS Registry Number20429-79-2
IUPAC Name(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
Traditional Namesophorose
SMILES[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=O
InChI IdentifierInChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
InChI KeyPZDOWFGHCNHPQD-VNNZMYODSA-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy aldehyde
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aldehyde
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility276 g/LALOGPS
logP-2.8ALOGPS
logP-5.3ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)11.81ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity69.76 m³·mol⁻¹ChemAxon
Polarizability30.93 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 8 TMS)splash10-0uxr-1963000000-b9854c93fb53cc502ca3Spectrum
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 8 TMS)splash10-0ldi-1931000000-0e017104b6da1cdbcd35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fu-3729000000-214558318f20e7283b15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9511000000-82277d46608a769f455cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9410000000-0c904a08a9e2d020aa40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07dx-6942000000-fdf6eb5c63fbc9732bebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i9-8920000000-ed413cfe38e08c226f56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0929-9800000000-c5463cfdeaff3873d11eSpectrum
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 IDC00001149
BiGG IDNot Available
BioCyc IDCPD-13242
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSophorose
Chemspider IDNot Available
ChEBI ID1230
PubChem Compound ID92797
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=24655731