Record Information |
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Version | 1.0 |
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Creation Date | 2014-09-11 05:15:17 UTC |
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Update Date | 2016-11-09 01:09:12 UTC |
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Accession Number | CHEM003717 |
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Identification |
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Common Name | Alpha-Cyclodextrin (Cyclohexa-Amylose) |
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Class | Small Molecule |
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Description | Alpha cyclodextrin is a naturally occurring, cyclic oligosaccharide, enzymatically produced from starch. It is a well-defined, chemically pure substance consisting of six linked glucose units. It is a multifunctional, soluble dietary fiber marketed for use as a fiber ingredient, an odor or flavor masking agent as well as for emulsification applications. It is registered as a dietary fiber in the European Union. ‘±-Cyclodextrin is marketed for a range of medical, healthcare and food and beverage applications that rely on its ability to bind to fats and reduce their bioavailability both in the body and in food and beverage products. |
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Contaminant Sources | - STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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Contaminant Type | - Food Toxin
- Natural Compound
- Organic Compound
- Plant Toxin
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Chemical Structure | |
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Synonyms | Value | Source |
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a-Cyclodextrin (cyclohexa-amylose) | Generator | Α-cyclodextrin (cyclohexa-amylose) | Generator |
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Chemical Formula | C36H60O30 |
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Average Molecular Mass | 972.844 g/mol |
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Monoisotopic Mass | 972.317 g/mol |
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CAS Registry Number | 10016-20-3 |
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IUPAC Name | (1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol |
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Traditional Name | (1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol |
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SMILES | OC[C@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O[C@@H]6[C@H](CO)O[C@@H](O[C@@H]7[C@H](CO)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O |
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InChI Identifier | InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m0/s1 |
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InChI Key | HFHDHCJBZVLPGP-KREQUGERSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Oxane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000009-2cfc9c21a1ef88c85d9f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05g0-0000000009-13a322a96410c017c85c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000000009-89430c3bf4ae9ef076c6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000000009-ee3632412b491eb755c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000000009-6901073be74217f433ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-0000000009-2b7d7fcc7ccd1d6c8b5e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Alpha cyclodextrin is a naturally occurring, cyclic oligosaccharide, enzymatically produced from starch. |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 46936256 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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