Consensus flow list

Deoxynivalenol

fo-52750e15bf41949a

Identity

Type
NeutralMolecule
CAS
51481-10-8
EC
610-668-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Deoxynivalenol

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

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LINOMUASTDIRTM-QGRHZQQGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3, InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1
IUPAC name chemrof:IUPAC_name (1R,2R,3S,7R,9R,10R,12S)-2-(hydroxymethyl)-1,5-dimethyl-3,10-bis(oxidanyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one, (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Molecular formula chemrof:molecular_formula C15H20O6
Molecular mass chemrof:molecular_mass 296.319
Monoisotopic mass chemrof:monoisotopic_mass 296.125988, 296.12599
SMILES string chemrof:smiles_string CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O

Known URLs

35

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=51481-10-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10022 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.971 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.36584.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020382 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL513300 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JT37HYP23V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.819I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09747 enrich_references.chebi_xrefs
knapsack knapsack:C00003201 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0103180002 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0103180004 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=141174 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/40024 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/28780485 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30284112 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30714884 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30760085 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30802751 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30806951 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30841652 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31394401 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31817218 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31867960 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31960350 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32218143 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32260237 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32560237 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32745571 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32805342 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32851525 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32880717 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32930227 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q420518 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Vomitoxin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
99230d37-02db-4efd-931a-bbb18c095657 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
34b75468-55a4-4bc9-a32d-dba6132cc616 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
e6288eea-d08b-4f50-bf5e-3f9118805c78 Environmental → Air → Indoor EF 3.1 kg 0
b8e5c2c7-6a99-4cc9-93e5-1a839577f5ef Environmental → Air → Long-term EF 3.1 kg 0
5da2ea59-3148-4340-8bb9-41241e93ce62 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
edab9963-838c-49cc-8fe3-d8be0cc0de02 Environmental → Air → Unknown EF 3.1 kg 0
da788678-1671-456e-8f48-af51ae8d8501 Environmental → Ground → Agricultural EF 3.1 kg 0
19fc810b-5824-448d-bd46-2b29d814d792 Environmental → Ground → Non-agricultural EF 3.1 kg 0
bde0198f-b6a2-42f4-974a-617e2f1da4aa Environmental → Ground → Unknown EF 3.1 kg 0
f067a0aa-febf-44ed-a262-d0157be86220 Environmental → Water → Long-term EF 3.1 kg 0
dcc5b815-6aaa-47e9-a37e-81cc68df2259 Environmental → Water → Ocean EF 3.1 kg 0
62432b45-0dd5-4170-9a78-407e9e823208 Environmental → Water → Surface water EF 3.1 kg 0
3dde6e6d-8854-47da-9bf9-507d911bcb79 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 
{
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  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_10022"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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