Setoclavine
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Formula: C16H18N2O
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Molecular weight: 254.33
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Smiles: CC1(CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O
Setoclavine
Names
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Mycotoxin name: Setoclavine
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First synonym: Setoclavine
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Synonyms: Setoclavine,UNII-UE9HT9P885,519-12-0,UE9HT9P885,(6aR,9S)-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol,Q15633928,Ergolin-8-ol, 9,10-didehydro-6,8-dimethyl-, (8alpha)-
Identifiers / External links
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CAS: 519-12-0
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PubChem CID: 11482216
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US FDA (UNII): UNII-UE9HT9P885
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Wikidata (wiki): Q15633928
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CompTox Chemicals Dashboard (DTXSID): DTXSID301256140
Structure
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Smiles: CC1(CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O
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Isomeric smiles: C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O
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Inchi: InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1
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Inchikey: BGVUWLLRNRBDAY-ZBFHGGJFSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C16H18N2O
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Molecular weight: 254.33
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Monoisotopic mass: 254.141913202
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Fungi
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Fungi id Species 367 Claviceps purpurea