beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside (CHEM033063)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:54:21 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033063
Identification
Common Namebeta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl-(2->6)-a-D-glucopyranosyl-(1->2)-b-D-fructofuranosyl b-D-fructofuranosideGenerator
Β-D-fructofuranosyl-(2->1)-β-D-fructofuranosyl-(2->6)-α-D-glucopyranosyl-(1->2)-β-D-fructofuranosyl β-D-fructofuranosideGenerator
Chemical FormulaC30H52O26
Average Molecular Mass828.720 g/mol
Monoisotopic Mass828.275 g/mol
CAS Registry Number71231-05-5
IUPAC Name2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
SMILESOCC1OC(CO)(OCC2(OCC3OC(OC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2
InChI KeyWVWDDRFCJKOMSC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Solubility736 g/LALOGPS
logP-2.7ALOGPS
logP-9.3ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area426.98 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity167.33 m³·mol⁻¹ChemAxon
Polarizability76.31 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, Positivesplash10-03gl-1905311040-118e29f2fcb3b048c58aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0609231000-e71dd5fa4b1505fa101bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-6903000000-f7a20561ea4ca4caf747Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-3913001120-ccdc2d17cd2b0db36ad0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-ded4bd16144dc9bc3007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-5900000000-7dc0c6dc9b75339af5feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-0000000590-b8ddb01db89140ee9c7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300100740-f55108cd9053c820d117Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9101100500-ed070a8d4f414e05cd26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ky0-1101001930-bfda298b21fe044224f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6000001900-b850a8e569443487c60bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9300000600-ce7856d938ff85bc2a0dSpectrum
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 IDHMDB0303714
FooDB IDFDB019384
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