β-Cyclodextrin
fo-c06ab7c2abe88aa1
Identity
- Type
- Neutral molecule
- CAS
- 7585-39-9
- EC
- 231-493-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 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
41- 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, β-cyclodextrin deriv.
- Adrabetadex
- beta-CD
- beta-cycloamylose
- beta-cyclodextrin
- betadex
- Cavamax W 7
- Cavamax W 7 Food
- CAVAMAX W7 Pharma
- Cavatex W 7
- Cavitron W7 HP5
- Cavitron W7 HP7
- Cawatex W 7
- Celdex B 100
- Celdex B 100H
- Celdex B 100z
- Celdex N
- Cibatex OC-CLD
- Cyclodextrin Beta W 7M1.8
- cycloheptaamylose
- cycloheptaglucan
- cycloheptaglucosan
- Cycloheptapentylose
- cyclomaltoheptaose
- Dexipar β-100
- Dextrin, β-cyclo
- HP-β-CD
- HRBS-Q 009
- Kleptose
- Kleptose B
- Kleptose STD
- Rhodocap N
- Rindex B
- Ringdex B
- Ringdex BL
- Schardinger β-dextrin
- Stereoisomer of 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
- Trappsol Cyclo
- β-Cycloamylose
- β-Cycloheptaamylose
- β-Dextrin
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | WHGYBXFWUBPSRW-FOUAGVGXSA-N |
| InChI2D string chemrof:inchi2d_string | 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=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 |
| 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]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)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,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, (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-heptamethylol-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 |
| Molecular formula chemrof:molecular_formula | C42H70O35 |
| Molecular mass chemrof:molecular_mass | 1134.987 |
| Monoisotopic mass chemrof:monoisotopic_mass | 1134.36976, 1134.369764 |
| SMILES string chemrof:smiles_string | 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 |
Known URLs
30Where 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 |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=7585-39-9 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=79647-56-6 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:495055 | enrich_references.chebi_id_link |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1020358 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB03995 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:2971 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/2971 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL415690 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/beta-cyclodextrin | enrich_references.pubchem_identifier_url |
| glyconavi.org | https://glyconavi.org/hub/?id=G01435GL | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JV039JZZ3A | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J245.583H | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C13183 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D02401 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C13183 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D02401 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=159994 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-3781 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80917 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL415690 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/444041 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=108406 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16303630 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17048043 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17234420 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18032056 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19616959 | enrich_references.chebi_xrefs |
| reaxys | reaxys:78623 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1362685 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q27077120 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3b9723dc-539f-4355-a07a-a2b49a80b68a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4589b8b0-0c78-4c95-9aaf-9857b7c0c94b | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 2a2e25dd-84d7-49c8-b71f-6a185c51e932 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 2ebaec18-efcf-4c16-8968-7747cbc39b52 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 6972af0d-adbc-440a-8979-91cb6264c082 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 3c60f3c4-d672-43ca-bab4-9d3fde1c7ab4 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| deee8755-e23d-48a1-ac9f-e781c3157cc6 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 69deb962-93dc-432b-b2d8-0ee996a64a28 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 88e9f760-8c5b-45e9-802d-09d7d6abcbdd | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| cd4856c3-f1b8-40ff-b44a-fdc4a838fa72 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e8cd2513-afc4-4808-8d18-ab608aed8263 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 83a820c5-7cfa-4228-8f14-7099b2cad571 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f189230f-9cd4-4b97-b5b8-9e229b51f186 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-c06ab7c2abe88aa1",
"prefLabel": [
{
"@value": "β-Cyclodextrin",
"@language": "en",
"@lang": "en",
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"EF 3.1"
],
"prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
}
}
],
"altLabel": [
{
"@value": "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, β-cyclodextrin deriv.",
"@language": "en",
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],
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}
},
{
"@value": "Adrabetadex",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "beta-CD",
"@language": "en",
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"provenance": {
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"http://purl.obolibrary.org/obo/CHEBI_495055"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "beta-cycloamylose",
"@language": "en",
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}
},
{
"@value": "beta-cyclodextrin",
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],
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}
},
{
"@value": "betadex",
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}
},
{
"@value": "Cavamax W 7",
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],
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}
},
{
"@value": "Cavamax W 7 Food",
"@language": "en",
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],
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}
},
{
"@value": "CAVAMAX W7 Pharma",
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],
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}
},
{
"@value": "Cavatex W 7",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cavitron W7 HP5",
"@language": "en",
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],
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}
},
{
"@value": "Cavitron W7 HP7",
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],
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}
},
{
"@value": "Cawatex W 7",
"@language": "en",
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"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Celdex B 100",
"@language": "en",
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"CAS:7585-39-9",
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],
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}
},
{
"@value": "Celdex B 100H",
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"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Celdex B 100z",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Celdex N",
"@language": "en",
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"CAS:7585-39-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cibatex OC-CLD",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7585-39-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cyclodextrin Beta W 7M1.8",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7585-39-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "cycloheptaamylose",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_495055"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "cycloheptaglucan",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_495055"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "cycloheptaglucosan",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_495055"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Cycloheptapentylose",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "original name retained as altLabel"
}
},
{
"@value": "cyclomaltoheptaose",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_495055"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Dexipar β-100",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7585-39-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7585-39-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dextrin, β-cyclo",
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