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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:35 UTC
Update Date2019-01-11 19:39:09 UTC
HMDB IDHMDB0029926
Secondary Accession Numbers
  • HMDB29926
Metabolite Identification
Common NameBetadex
DescriptionBetadex has GRAS (Generally Recognized As Safe) status for use as a flavour carrier or protectant in food
Structure
Data?1547235549
Synonyms
ValueSource
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-amyloseMeSH
Chemical FormulaC42H70O35
Average Molecular Weight1134.9842
Monoisotopic Molecular Weight1134.36976401
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
Traditional Namecyclo-hepta-amylose
CAS Registry Number7585-39-9
SMILES
OCC1OC2OC3C(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
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-ba6e05b6698d74b062a7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-4900000000-8ccba753ab2557d1ea69JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9200000000-5e74fc8b0e1f6ad009d5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c5ea6d816f18c84dbe44JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-ae47bce9bcb89ce35552JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9100000000-e9dc036b4c533d888bbdJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001185
KNApSAcK IDNot Available
Chemspider ID283949
KEGG Compound IDC13183
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound320761
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wind M, Hoffmann P, Wagner H, Thormann W: Chiral capillary electrophoresis as predictor for separation of drug enantiomers in continuous flow zone electrophoresis. J Chromatogr A. 2000 Oct 20;895(1-2):51-65. [PubMed:11105848 ]
  2. Vela EM, Zhang L, Colpitts TM, Davey RA, Aronson JF: Arenavirus entry occurs through a cholesterol-dependent, non-caveolar, clathrin-mediated endocytic mechanism. Virology. 2007 Dec 5;369(1):1-11. Epub 2007 Aug 14. [PubMed:17698159 ]
  3. Bashir S, Derrick PJ, Mutter R: Parameterising matrix-assisted laser desorption/ionization (MALDI): effect of solvents and co-additives on analyte peak intensities. Eur J Mass Spectrom (Chichester). 2004;10(4):487-93. [PubMed:15302973 ]
  4. Anwar SH, Weissbrodt J, Kunz B: Microencapsulation of fish oil by spray granulation and fluid bed film coating. J Food Sci. 2010 Aug 1;75(6):E359-71. doi: 10.1111/j.1750-3841.2010.01665.x. [PubMed:20722921 ]
  5. Singh UV, Udupa N: Reduced toxicity and enhanced antitumor efficacy of betacyclodextrin plumbagin inclusion complex in mice bearing Ehrlich ascites carcinoma. Indian J Physiol Pharmacol. 1997 Apr;41(2):171-5. [PubMed:9142565 ]
  6. Cirri M, Maestrelli F, Corti G, Furlanetto S, Mura P: Simultaneous effect of cyclodextrin complexation, pH, and hydrophilic polymers on naproxen solubilization. J Pharm Biomed Anal. 2006 Sep 11;42(1):126-31. Epub 2006 Jan 6. [PubMed:16406448 ]
  7. Sangalli ME, Zema L, Maroni A, Foppoli A, Giordano F, Gazzaniga A: Influence of betacyclodextrin on the release of poorly soluble drugs from inert and hydrophilic heterogeneous polymeric matrices. Biomaterials. 2001 Oct;22(19):2647-51. [PubMed:11519784 ]
  8. Liao KC, Hogen-Esch T, Richmond FJ, Marcu L, Clifton W, Loeb GE: Percutaneous fiber-optic sensor for chronic glucose monitoring in vivo. Biosens Bioelectron. 2008 May 15;23(10):1458-65. doi: 10.1016/j.bios.2008.01.012. Epub 2008 Jan 18. [PubMed:18304798 ]
  9. Andrighetto P, Carofiglio T, Fornasier R, Tonellato U: Capillary electrophoresis behavior of water-soluble anionic porphyrins in the presence of beta-cyclodextrin and its O-methylated derivatives. Electrophoresis. 2000 Feb;21(3):619-26. [PubMed:10726768 ]
  10. Rubin J, Murphy TC, Rahnert J, Song H, Nanes MS, Greenfield EM, Jo H, Fan X: Mechanical inhibition of RANKL expression is regulated by H-Ras-GTPase. J Biol Chem. 2006 Jan 20;281(3):1412-8. Epub 2005 Nov 23. [PubMed:16306046 ]
  11. Raja M, Sivaseelam A, Subbiah R, Yuvaraj NR, Chandran K, Annamalai K: Evaluation of efficacy and safety of nimesulide with betacyclodextrin vs nimesulide tablets in osteoarthritis. J Indian Med Assoc. 2001 Aug;99(8):451-2. [PubMed:11881862 ]
  12. George SM, Gaylor JD, Leadbitter J, Grant MH: The effect of betacyclodextrin and hydroxypropyl betacyclodextrin incorporation into plasticized poly(vinyl chloride) on its compatibility with human U937 cells. J Biomed Mater Res B Appl Biomater. 2011 Feb;96(2):310-5. doi: 10.1002/jbm.b.31767. Epub 2010 Dec 17. [PubMed:21210511 ]
  13. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .