Rutinose (CHEM025636)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:31:15 UTC
Update Date2016-11-09 01:18:07 UTC
Accession NumberCHEM025636
Identification
Common NameRutinose
ClassSmall Molecule
DescriptionA glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoseChEBI
6-O-(6-Deoxy-alpha-L-mannopyranosyl)-D-glucoseChEBI
6-O-alpha-L-Rhamnopyranosyl-D-glucoseChEBI
6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoseGenerator
6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranoseGenerator
6-O-(6-Deoxy-a-L-mannopyranosyl)-D-glucoseGenerator
6-O-(6-Deoxy-α-L-mannopyranosyl)-D-glucoseGenerator
6-O-a-L-Rhamnopyranosyl-D-glucoseGenerator
6-O-Α-L-rhamnopyranosyl-D-glucoseGenerator
Chemical FormulaC12H22O10
Average Molecular Mass326.297 g/mol
Monoisotopic Mass326.121 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Traditional Namerutinose
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
InChI KeyOVVGHDNPYGTYIT-BNXXONSGSA-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
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • 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 Solubility407 g/LALOGPS
logP-2.4ALOGPS
logP-3.7ChemAxon
logS0.1ALOGPS
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.79 m³·mol⁻¹ChemAxon
Polarizability30.17 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0419000000-6e5fed7ec7793aa24b7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-1901000000-be58414ece26ea663555Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p2-6910000000-71906cde0a014d0d6434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4769000000-745e14d87ed1fc7278caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-5922000000-8894f8a40d8641bededcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btl-9600000000-456d774be5f9032d171eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0609000000-83bf0fcb05157732eecaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2921000000-b2a4f5a5375e0e8f4d41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y7-9420000000-36e09f922f6990218dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-fc4de6c8f7a47c64c89bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9482000000-ac7fedd632fd3189851dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-1f6cf82adc05b50bb08bSpectrum
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 IDHMDB0302439
FooDB IDFDB004603
Phenol Explorer IDNot Available
KNApSAcK IDC00001147
BiGG IDNot Available
BioCyc IDCPD-12733
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkRutinose
Chemspider ID390162
ChEBI ID27522
PubChem Compound IDNot Available
Kegg Compound IDC08247
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19177231
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20358178