Stevioside
fo-0f2e5d49d28f49dc
Identity
- Type
- NeutralMolecule
- CAS
- 57817-89-7
- EC
- 260-975-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 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
9- (4α)-β-d-glucopyranosyl 13-[(2-o-β-d-glucopyranosyl-β-d-glucopyranosyl)oxy]kaur-16-en-18-oate
- 1,2-Stevioside
- 1-O-{13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose
- 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester
- 1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv.
- Kaur-16-en-18-oic acid, 13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)-
- Stevian 50
- steviosin
- α-G-Sweet
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UEDUENGHJMELGK-HYDKPPNVSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3, InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 |
| IUPAC name chemrof:IUPAC_name | (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester, (1R,4S,5R,9S,10R,13S)-13-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Molecular formula chemrof:molecular_formula | C38H60O18 |
| Molecular mass chemrof:molecular_mass | 804.88 |
| Monoisotopic mass chemrof:monoisotopic_mass | 804.377965, 804.37797 |
| SMILES string chemrof:smiles_string | C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3 |
Known URLs
34Where 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 |
|---|---|---|
| agr | agr:IND606343899 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=57817-89-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9271 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.055.414 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7021281 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB16882 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL444122 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/glucosyl-steviol-glycosides | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/stevioside | enrich_references.pubchem_identifier_url |
| foodb.food | foodb.food:FDB013538 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0YON5MXJ9P | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0034945 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J27.441K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C09189 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C09189 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003485 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR01040119 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=69127 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-14504 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/442089 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002659 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14561506 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15610349 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28363166 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30319406 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30735218 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30820204 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30890404 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31020296 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31075241 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31182573 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/37106 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q415043 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Stevioside | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| ad318fdc-87ba-4c36-b61b-8eb17ec49932 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| fc0a2f33-bf1e-4c85-a7d2-549a80d541da | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| b9142ff3-4316-4fc0-a9c1-2c00eded9b14 | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 0b051bfb-445c-4c01-9929-c382baab8be3 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 0ea01be9-1de1-41ba-a7ab-b18cf9fdfcc7 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 295439a7-c69e-456c-ba8b-cc40686634dc | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 5c417a6f-570a-4bdd-b9fa-5d44646b8f2e | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| a420816d-b969-4c9f-833a-81ca2a446f4e | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 3d549128-461d-4653-8373-a952523edc85 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 1925a615-628e-487f-9043-1d3f195ef62a | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 02388463-86ba-4907-802a-cb5c9a547843 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| afe95f48-e821-436e-9078-b3503b575257 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 7b86efe2-ca58-4bae-b83b-9f9a54867e97 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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