Consensus flow list

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

Structure diagram for Stevioside

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
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

34

Where 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)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-0f2e5d49d28f49dc",
  "prefLabel": [
    {
      "@value": "Stevioside",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(4α)-β-d-glucopyranosyl 13-[(2-o-β-d-glucopyranosyl-β-d-glucopyranosyl)oxy]kaur-16-en-18-oate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "1,2-Stevioside",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "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",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kaur-16-en-18-oic acid, 13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, β-D-glucopyranosyl ester, (4α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57817-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stevian 50",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57817-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "steviosin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "α-G-Sweet",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C38H60O18"
      ],
      "attested_by": {
        "C38H60O18": [
          "enrich_references.chebi_semantic",
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O"
          ]
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
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      ],
      "attested_by": {
        "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4": [
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        ],
        "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O": [
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        ],
        "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
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          "prov:hadPrimarySource": [
            "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O",
            "[H][C@]12CC[C@]34CC(=C)[C@](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4"
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "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"
      ],
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