Nivalenol
fo-523cf6ed9926c273
Identity
- Type
- NeutralMolecule
- CAS
- 23282-20-4
- EC
- 621-749-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
6- (1's,2'r,3's,7'r,9'r,10'r,11's)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one
- (3α,4β,7α)-12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one
- 12,13-Epoxy-3α,4β,7α,15-tetrahydroxytrichothec-9-en-8-one
- 3α,4β,7α,15-Tetrahydroxyscrip-9-en-8-one
- Trichothec-9-en-8-one, 12,13-epoxy-3,4,7,15-tetrahydroxy-, (3α,4β,7α)-
- Trichothec-9-en-8-one, 12,13-epoxy-3α,4β,7α,15-tetrahydroxy-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UKOTXHQERFPCBU-YQPARWETSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3, InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,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@@H](O)[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1 |
| IUPAC name chemrof:IUPAC_name | (1S,2R,3S,7R,9R,10R,11S,12R)-2-(hydroxymethyl)-1,5-dimethyl-3,10,11-tris(oxidanyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one, (1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-trihydroxy-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 | C15H20O7 |
| Molecular mass chemrof:molecular_mass | 312.318 |
| Monoisotopic mass chemrof:monoisotopic_mass | 312.1209, 312.120903 |
| SMILES string chemrof:smiles_string | CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O |
Known URLs
7Where 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=23282-20-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7599 | enrich_references.chebi_id_link |
| HMDB | https://hmdb.ca/metabolites/HMDB0004304 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/C06080 | enrich_references.chebi_xrefs |
| knapsack | knapsack:C00003167 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/440908 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27107536 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5aa88555-e5fc-4c63-82c5-694d2c3d418c | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| b3a16627-df8b-4b35-92ce-19ad51e18cc8 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 8e41915e-5283-4344-840c-35f70dc21860 | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 2c9891ec-dd32-4f97-9fd3-746c4a509f8a | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 2ab145ff-42ea-4408-9558-e973159f470f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| b5c9945c-9180-49c0-91df-7f3da03ff5e3 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 8f6d1d1b-168f-4cc9-bb8e-5813be18b4cd | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| bdbab120-63ba-4856-864c-ec83722d3d27 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| f4860d6d-12ca-493a-9b7b-536b94f8160e | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 3fdaf1d2-6b3d-4e14-a538-e4a579a41990 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4dd7073f-6e23-4e4f-b1ae-6003043ce4ff | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 1a32e01d-26ed-474a-86f3-f8fdb8b24ce2 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| ab18f6d9-0493-4e84-a8b9-0551cf914401 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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