Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2015-07-20 21:38:34 UTC
Primary IDFDB001186
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namegamma-Cyclodextrin
Descriptiongamma-Cyclodextrin, also known as γ-cyclodextrin, 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. gamma-Cyclodextrin exists in all living organisms, ranging from bacteria to humans. gamma-Cyclodextrin is an odorless tasting compound. Based on a literature review a significant number of articles have been published on gamma-Cyclodextrin.
CAS Number17465-86-0
Structure
Thumb
Synonyms
SynonymSource
g-CyclodextrinGenerator
Γ-cyclodextrinGenerator
.gama.-cyclodextrinHMDB
CyclomaltooctaoseHMDB
CyclooctaamyloseHMDB
Cyclooctakis-(1->4)-(a-D-glucopyranose)HMDB
CyclooctapentyloseHMDB
Dexy pearl gamma-100HMDB
gamma-DextrinHMDB
Ringdex cHMDB
Schardinger gamma-dextrinHMDB
cyclomalto-OctaoseMeSH, HMDB
gamma-CyclodextrinMeSH
Dexy Pearl gamma-100biospider
Gamma-cyclodextrinbiospider
Gamma-dextrinbiospider
Predicted Properties
PropertyValueSource
Water Solubility825 g/LALOGPS
logP-2.2ALOGPS
logP-14ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count40ChemAxon
Hydrogen Donor Count24ChemAxon
Polar Surface Area633.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity259.31 m³·mol⁻¹ChemAxon
Polarizability119.7 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC48H80O40
IUPAC name5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
InChI IdentifierInChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2
InChI KeyGDSRMADSINPKSL-UHFFFAOYSA-N
Isomeric SMILESOCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
Average Molecular Weight1297.1248
Monoisotopic Molecular Weight1296.42258744
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
Ontology
Disposition

Source:

Biological location:

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 PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +177.4 (c, 1.0 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-a8632e69cd7dc169be482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r2-0090000000-8e7a75b8a55fab9c2c7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-11abf768fd078376eb192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-da1dfb98529c80f2f82f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-6e035bfc6aff4b0ac6d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0090000000-a90bd8fd6b84ba8bcabe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-c8d95ab1c29c278e97ba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0090000000-34d5ccb41381e2efcf722021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-0090000000-01959ce7d819f022c80b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-90c3498b976387d82b352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-a0b3b5a7692f03db7ed82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-0090000000-2a878c31243c1bbdabc22021-09-25View Spectrum
NMRNot Available
ChemSpider ID78083
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86575
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29927
CRC / DFC (Dictionary of Food Compounds) IDBVP21-D:BVP21-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1248011
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference