Consensus flow list

Zearalenone

fo-d6d72e8e3e9b3928

Identity

Type
Neutral molecule
CAS
17924-92-4
EC
241-864-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Zearalenone

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 MBMQEIFVQACCCH-QBODLPLBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
IUPAC name chemrof:IUPAC_name (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Molecular formula chemrof:molecular_formula C18H22O5
Molecular mass chemrof:molecular_mass 318.369
Monoisotopic mass chemrof:monoisotopic_mass 318.14672, 318.146724
SMILES string chemrof:smiles_string CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1

Known URLs

28

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:IND608145868 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=17924-92-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10106 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.038.043 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021460 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL454173 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5W827M159J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.749I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.201.628F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09981 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09981 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003025 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPK04000016 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPK04000016 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=21288 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281576 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3261 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=181736 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17339071 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18027362 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18221829 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18280460 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18692541 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20654554 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/38449531 enrich_references.chebi_xrefs
reaxys reaxys:4875541 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q169326 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Zearalenone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4c8d47-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-90b6-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
db170f27-309e-4c34-8741-65e89b470df4 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-90b5-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-90b7-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-90b4-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-90b2-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9da7-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-90b3-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9da5-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9da8-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-90b8-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-9da6-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d6d72e8e3e9b3928",
  "prefLabel": [
    {
      "@value": "Zearalenone",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(-)-Zearalenone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(10S)-Zearalenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione",
      "@language": "en",
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    },
    {
      "@value": "(3S,11E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(S)-(-)-Zearalenone",
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    },
    {
      "@value": "(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione",
      "@language": "en",
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    },
    {
      "@value": "1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)-",
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    {
      "@value": "1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-",
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      }
    },
    {
      "@value": "6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone",
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    },
    {
      "@value": "MeSH ID: D015025",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Mycotoxin F 2",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Toxin F2",
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    },
    {
      "@value": "trans-Zearalenone",
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      }
    },
    {
      "@value": "Zenone",
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "InChI",
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