Consensus flow list

Identity

Type
Neutral molecule
CAS
976-71-6
EC
213-554-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Canrenone

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

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UJVLDDZCTMKXJK-WNHSNXHDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3, InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
IUPAC name chemrof:IUPAC_name (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione, (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione, (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-quinone
Molecular formula chemrof:molecular_formula C22H28O3
Molecular mass chemrof:molecular_mass 340.463
Monoisotopic mass chemrof:monoisotopic_mass 340.20384, 340.203845
SMILES string chemrof:smiles_string CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1

Known URLs

19

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=976-71-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135445 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.322 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3045930 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB12221 enrich_references.pubchem_identifier_url
drugcentral drugcentral:478 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/478 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1463345 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/78O20X9J0U enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0003033 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.205B enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D03363 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38237 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C83582 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/9THANRDVDHDV enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1463345 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13789 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q5033475 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Canrenone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
510f7666-d71e-4df7-b6b9-6fb6966e143f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3fe9014d-f87f-415c-b7ca-a1041f606c7a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1cef1c79-d22c-4cae-8f6f-c67e8ff05ae6 Environmental → Air → Indoor EF 3.1 kg 2
7d9d3b15-963f-47d7-9531-800e7179c5d9 Environmental → Air → Long-term EF 3.1 kg 0
93c797bb-6136-429b-a63b-698b8d2263f4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3a43b056-7278-4487-84d5-fbf0cd20006e Environmental → Air → Unknown EF 3.1 kg 2
c70af57e-77b0-406f-83e2-460b7a1c0777 Environmental → Ground → Agricultural EF 3.1 kg 2
ab7cdeb6-20e5-40e7-9587-7cbbc8c24fc8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
dfb1d18e-4ca4-48ad-8e02-b6ad3716d978 Environmental → Ground → Unknown EF 3.1 kg 2
f27bcdb8-76d4-4d6a-b3d2-9638307620f2 Environmental → Water → Long-term EF 3.1 kg 0
957aefed-8908-47ea-9cfa-83f2a79e3bf5 Environmental → Water → Ocean EF 3.1 kg 2
c5dbac82-5881-4657-9862-9400ede7d8bb Environmental → Water → Surface water EF 3.1 kg 2
b89f6e93-e737-466c-9338-c6e03b31d87b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d9b8ac69fd43a3c8",
  "prefLabel": [
    {
      "@value": "Canrenone",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
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  ],
  "altLabel": [
    {
      "@value": "10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2h,4'h)-dione",
      "@language": "en",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "11614 R.P.",
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      }
    },
    {
      "@value": "17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid lactone",
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      }
    },
    {
      "@value": "17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone",
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      }
    },
    {
      "@value": "17α-(2-Carboxyethyl)-17β-hydroxyandrosta-4,6-dien-3-one lactone",
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    },
    {
      "@value": "17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone",
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    },
    {
      "@value": "17β-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid",
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    },
    {
      "@value": "20-Spiroxa-4,6-diene-3,21-dione",
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      "@value": "3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid lactone",
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    },
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      "@value": "3-(17β-Hydroxy-3-oxoandrosta-4,6-dien-17α-yl)propionic acid γ-lactone",
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    },
    {
      "@value": "3-(3-Oxo-17β-hydroxy-4,6-androstadien-17α-yl)propionic acid γ-lactone",
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    },
    {
      "@value": "3′-(3-Oxo-17β-hydroxyandrosta-4,6-dien-17α-yl)-propionic acid lactone",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "aldadiene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
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      "@value": "phanurane",
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    },
    {
      "@value": "Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, (17α)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregna-4,6-diene-21-carboxylic acid deriv.",
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      "@lang": "en",
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    },
    {
      "@value": "Spirolactone SC 14266",
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