BETA-CYCLODEXTRIN (CED0001508)

Record Information

Version

1.0

Creation Date

2016-05-19 01:59:34 UTC

Update Date

2026-05-14 17:59:56 UTC

Accession Number

CHEM005240

Identification

Common Name

BETA-CYCLODEXTRIN

Class

Small Molecule

Description

BETA-CYCLODEXTRIN belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 1,135 g/mol, BETA-CYCLODEXTRIN is a heavy molecule with the formula C42H70O35. In industrial settings, it is utilized as a deodorizer, a flavouring and nutrient, and as processing aids not otherwise specified. The compound is found in or released from six recorded sources. These include food, food processing and cookware, specifically in the processing of fish and the preparation of wine, sparkling wine, or vinegar. It is also associated with drinking water and water supply, as well as building and construction materials such as fencing. Additionally, it is found in electrical and electronic equipment, specifically antennas. The recorded exposure route for this compound is oral. BETA-CYCLODEXTRIN interacts with three recorded protein targets. These targets include maltogenic amylase, the maltose/maltodextrin-binding periplasmic protein (malE), and neopullulanase 2 (tvaII).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-CD	ChEBI
beta-Cycloamylose	ChEBI
Cycloheptaamylose	ChEBI
Cycloheptaglucan	ChEBI
Cycloheptaglucosan	ChEBI
b-CD	Generator
Β-CD	Generator
b-Cycloamylose	Generator
Β-cycloamylose	Generator
Cyclomaltoheptaose	MeSH
Cyclo-epta-amylose	MeSH
Betadex	ChEBI
b-Cyclodextrin	Generator
β-cyclodextrin	Generator

Chemical Formula

C₄₂H₇₀O₃₅

Average Molecular Mass

1134.984 g/mol

Monoisotopic Mass

1134.370 g/mol

CAS Registry Number

7585-39-9

IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-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 Name

β-cyclodextrin

SMILES

[H][C@]1(CO)O[C@]2([H])O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O[C@]7([H])[C@@]([H])(CO)O[C@]([H])(O[C@]8([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O

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/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1

InChI Key

WHGYBXFWUBPSRW-FOUAGVGXSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclodextrin (CHEBI:495055 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	910 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-12	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	554.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	226.89 m³·mol⁻¹	ChemAxon
Polarizability	103.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-83159b73dc58ad27562b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ks-4900000000-f516941ea455f45fa5b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-6fa36804f9a3d774117b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-9e946f946de58ade110a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-1900000000-fbfea6a833d959ab9904	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-9200000000-8a5645eb0c60ea32bb0f	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
490		Personal care & cosmetics	Not Available
496	Fencing	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	2.10193
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	3.58106
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	16.7376
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	4.98235
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	15.0249
Click to view 3D structure	Neutral alpha-glucosidase C	Q8TET4	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Alpha-galactosidase A	D3ZJF9	Rattus norvegicus	Predicted (SEA)	1.79053
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	12.6116
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	10.5096
Click to view 3D structure	Alpha-glucosidase MAL62	P07265	Saccharomyces cerevisiae	Predicted (SEA)	2.17978
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	7.78492
Click to view 3D structure	Beta-galactosidase	D3ZUM4	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	Lactase/phlorizin hydrolase	Q02401	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Oligo-1,6-glucosidase IMA1	P53051	Saccharomyces cerevisiae S288c	Predicted (SEA)	41.4158
Click to view 3D structure	Adenosine deaminase	P56658	Bos taurus	Predicted (SEA)	48.9672
Click to view 3D structure	Glycogen debranching enzyme	P35574	Oryctolagus cuniculus	Predicted (SEA)	2.41333
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	1063.97
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	37.5233
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	1046.92
Click to view 3D structure	Glucoamylase, intracellular sporulation-specific	P08019	Saccharomyces cerevisiae S288c	Predicted (SEA)	2.25763
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	8.48557
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	7.00643
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	2081.77
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	2697.94
Click to view 3D structure	Glycogen phosphorylase, muscle form	P00489	Oryctolagus cuniculus	Predicted (SEA)	9.10836