Consensus flow list

Androst-4-ene-3,17-dione

fo-7c6665ee1e6b2e6b

Identity

Type
Neutral molecule
CAS
63-05-8
EC
200-554-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Androst-4-ene-3,17-dione

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 AEMFNILZOJDQLW-QAGGRKNESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
IUPAC name chemrof:IUPAC_name Androst-4-ene-3,17-dione
Molecular formula chemrof:molecular_formula C19H26O2
Molecular mass chemrof:molecular_mass 286.415
Monoisotopic mass chemrof:monoisotopic_mass 286.19328
SMILES string chemrof:smiles_string CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O

Known URLs

36

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=63-05-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16422 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.504 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8024523 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01536 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01536 enrich_references.pubchem_identifier_url
drugcentral drugcentral:215 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/215 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9563 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL274826 enrich_references.pubchem_identifier_url
gmelin gmelin:961672 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/409J2J96VR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000053 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.388K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00280 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00051 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00280 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00051 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003644 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST02020007 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST02020007 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=35317 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=ANDROST4ENE enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C2300 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C244 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:ASD enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA166178641 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/FSFMVRT8XQ4Z enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL274826 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6128 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002706 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/24423344 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24740546 enrich_references.chebi_xrefs
reaxys reaxys:2059239 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q411064 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Androstenedione enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
b30b9c97-9b5e-4579-82be-b6cb3d2d19aa Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2d49ece3-8890-442f-aff9-fcf0e916c0e9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
239d4893-fdd0-43cb-8c47-648a9317db96 Environmental → Air → Indoor EF 3.1 kg 4
4d129270-b5c4-404f-9057-d643299771a8 Environmental → Air → Long-term EF 3.1 kg 0
0a5dfc9a-a1e5-4ec4-b021-c3ee362b19c1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
59d97db1-d298-42a6-9dd4-ee178aa2190a Environmental → Air → Unknown EF 3.1 kg 4
17ac5d31-fb0a-4314-b369-6d39be8d8ed4 Environmental → Ground → Agricultural EF 3.1 kg 4
80c2ce4e-9e04-4c27-9ee1-93d752bb5f72 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f48b3a1c-ac7d-4fb9-93a7-9299a0b636e1 Environmental → Ground → Unknown EF 3.1 kg 4
6e38c9ec-dd83-45c7-9824-3fd33d2b432d Environmental → Water → Long-term EF 3.1 kg 0
f9c0b30d-18c9-4f77-8e94-cd414e27ef06 Environmental → Water → Ocean EF 3.1 kg 4
1819f2bb-6fb1-4049-8ada-299250e9407a Environmental → Water → Surface water EF 3.1 kg 4
9e6ead73-fc09-43b4-a771-0dac73441fbf Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7c6665ee1e6b2e6b",
  "prefLabel": [
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      "@value": "Androst-4-ene-3,17-dione",
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  "altLabel": [
    {
      "@value": "17-Ketotestosterone",
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    },
    {
      "@value": "3,17-Dioxoandrost-4-ene",
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    },
    {
      "@value": "4-Androstene-3,17-dione",
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    },
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    {
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  "references": [
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