Petasitenine
fo-ee5621b9282b4c92
Identity
- Type
- Neutral molecule
- CAS
- 60102-37-6
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 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
7- (1R,2′R,3′R,6R,7R)-7-Hydroxy-3′,6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2′-oxirane]-3,8,17-trione
- 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15β,20R)-
- Fukinotoxin
- Fukinotoxin (neutral)
- Petasitenine (neutral)
- Spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2′-oxirane]-3,8,17-trione, 7-hydroxy-3′,6,7,14-tetramethyl-, (1R,2′R,3′R,6R,7R)-
- Spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2′-oxirane]-3,8,17-trione, 7-hydroxy-3′,6,7,14-tetramethyl-, [1R-[1R*,4R*(R*),6R*,7R*]]-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | CZQLULNMKQAIQL-PFDMWMSASA-N, CZQLULNMKQAIQL-WNUXUTQBSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12-,14-,18-,19-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O |
| IUPAC name chemrof:IUPAC_name | (1R,2′R,3′R,6R,7R)-7-Hydroxy-3′,6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2′-oxirane]-3,8,17-trione |
| Molecular formula chemrof:molecular_formula | C19H27NO7 |
| Molecular mass chemrof:molecular_mass | 381.425 |
| Monoisotopic mass chemrof:monoisotopic_mass | 381.17875, 381.178752 |
| SMILES string chemrof:smiles_string | CC1CC2(OC2C)C(=O)OC2CCN(C)CC=C(COC(=O)C1(C)O)C2=O |
Known URLs
11Where 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=60102-37-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8031 | enrich_references.chebi_id_link |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/737TK4X375 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0030328 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J161.396K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C10359 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C10359 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00002105 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=70406 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5281741 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27107643 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d778f-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-9656-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 0a3a5772-a463-4891-a042-2613ba7b79be | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-9655-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9657-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9edb-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9ed9-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-965b-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-9eda-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-9659-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-965c-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-9658-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-965a-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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