Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2015-07-20 21:38:34 UTC
Primary IDFDB001185
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBetadex
DescriptionGRAS status for use as a flavour carrier or protectant in food
CAS Number7585-39-9
Structure
Thumb
Synonyms
SynonymSource
b-Schardinger dextranHMDB
beta -CycloamyloseHMDB
beta -CyclodextrinHMDB
beta -CycloheptaamyloseHMDB
beta Cyclodextrin, usanHMDB
beta-CyclodextrinHMDB
Betadex, inn, usanHMDB
Cyclo-hepta-amyloseHMDB
CycloheptaamyloseHMDB
CycloheptaglucanHMDB
CycloheptaglucosanHMDB
Cycloheptakis-(1->4)-(a-D-glucopyranose)HMDB
CycloheptamaltoseHMDB
CycloheptapentyloseHMDB
CyclomaltoheptaoseHMDB
e459HMDB
Cyclo-epta-amyloseHMDB
BetadexMeSH
β-cycloamylosebiospider
β-cyclodextrinbiospider
β-cycloheptaamylosebiospider
Beta cyclodextrin, USANdb_source
Beta-cyclodextrinbiospider
Betadex, INN, USANdb_source
E459db_source
Predicted Properties
PropertyValueSource
Water Solubility910 g/LALOGPS
logP-2.3ALOGPS
logP-12ChemAxon
logS-0.1ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count35ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area554.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity226.89 m³·mol⁻¹ChemAxon
Polarizability104.88 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC42H70O35
IUPAC name5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
InChI IdentifierInChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2
InChI KeyWHGYBXFWUBPSRW-UHFFFAOYSA-N
Isomeric SMILESOCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
Average Molecular Weight1134.9842
Monoisotopic Molecular Weight1134.36976401
Classification
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
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.45%; H 6.22%; O 49.34%DFC
Melting PointMp 260° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +162.5 (c, 1.0 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-ba6e05b6698d74b062a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-4900000000-8ccba753ab2557d1ea69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9200000000-5e74fc8b0e1f6ad009d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c5ea6d816f18c84dbe44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-ae47bce9bcb89ce35552View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9100000000-e9dc036b4c533d888bbdView in MoNA
ChemSpider ID283949
ChEMBL IDNot Available
KEGG Compound IDC13183
Pubchem Compound ID320761
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03995
HMDB IDHMDB29926
CRC / DFC (Dictionary of Food Compounds) IDBVP13-C:BVP13-C
EAFUS ID786
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1041811
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference