α-Cyclodextrin
fo-0613170e206f9cd5
Identity
- Type
- NeutralMolecule
- CAS
- 10016-20-3
- EC
- 233-007-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 59 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
22- (1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,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-dodecaoxahe Ptacyclo[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
- 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, α-cyclodextrin deriv.
- Alfadex
- alpha-CD
- alpha-cyclodextrin
- Cavamax W 6
- Cavamax W 6 Food
- Celdex A 100
- cyclohexaamylose
- Cyclohexadextrin
- cyclomaltohexaose
- Cyclomaltohexose
- Dexipar α-100
- Dextrin, α-cyclo
- Dexy Pearl α-100
- Isoeleat K 50
- Ringdex A
- Stereoisomer of 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
- α-100
- α-Cycloamylose
- α-Dextrin
- α-Schardinger dextrin
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HFHDHCJBZVLPGP-RWMJIURBSA-N |
| InChI2D string chemrof:inchi2d_string | 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-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO |
| IUPAC name chemrof:IUPAC_name | (1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,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-dodecaoxahe Ptacyclo[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 |
| Molecular formula chemrof:molecular_formula | C36H60O30 |
| Molecular mass chemrof:molecular_mass | 972.846 |
| Monoisotopic mass chemrof:monoisotopic_mass | 972.31694, 972.316941 |
| SMILES string chemrof:smiles_string | OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O |
Known URLs
23Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| beilstein | beilstein:1678944 | enrich_references.chebi_xrefs |
| beilstein | beilstein:79627 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=10016-20-3 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=90320-92-6 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40585 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.029.995 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7030698 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB01909 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB01909 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1230813 | enrich_references.pubchem_identifier_url |
| glyconavi.org | https://glyconavi.org/hub/?id=G22307HL | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:35257 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z1LH97KTRM | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J209.149F | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D08846 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52254 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76093 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:ACX | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1230813 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/444913 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=187883 | enrich_references.pubchem_identifier_url |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1362882 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q27104460 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 47ee4dd3-5c9c-4b55-b9b4-7ce01145d0f8 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| f6600caa-446f-4826-bcf7-eb0720aeb580 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 20b8457f-4005-4873-9f74-1c32f9961119 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 9127fe22-b991-412a-9177-b5f1407f51ae | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 3828869f-3087-44a5-83ac-93ed1c1abd1b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 51699b35-7ccd-4a8b-a313-181f965bfa24 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| c223eb5a-5702-4636-8662-834b17ac6068 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| d22e22c5-4da4-4ffb-ad10-fce806ce3822 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| efd05998-88aa-4569-bc4d-e789fd7aa37d | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 06e26569-32a9-466e-a2f5-66ebc1bea93b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a1a4a014-d6dc-4ec2-b1b6-60d1b2b9d6a4 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 5e471411-549a-43c0-afd8-b34acdee777c | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| d0347717-8f55-4435-88ef-3007281c8c75 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (59 changes)
Full record
Flow object JSON
{
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{
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{
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{
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{
"@value": "cyclohexaamylose",
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{
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{
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{
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{
"@value": "Dexipar α-100",
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},
{
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{
"@value": "Dexy Pearl α-100",
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{
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{
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},
{
"@value": "Stereoisomer of 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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},
{
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},
{
"@value": "α-Cycloamylose",
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},
{
"@value": "α-Dextrin",
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],
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}
},
{
"@value": "α-Schardinger dextrin",
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],
"properties": {
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]
},
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"@value": [
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