Isosetoclavine
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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
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Type: Ergot alkaloid
Isosetoclavine
Names
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Mycotoxin name: Isosetoclavine
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First synonym: None
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Synonyms: Isosetoclavine,W6L8R44PP8,UNII-W6L8R44PP8,519-11-9,Ergolin-8-ol, 9,10-didehydro-6,8-dimethyl-, (8beta)-,ISOSETOCLAVIN,(+)-ISOSETOCLAVINE,J691.020C,9,10-DIDEHYDRO-6,8-DIMETHYLERGOLIN-8.BETA.-OL,ERGOLIN-8.BETA.-OL, 9,10-DIDEHYDRO-6,8-DIMETHYL-,ERGOLIN-8-OL, 9,10-DIDEHYDRO-6,8-DIMETHYL-, (8.BETA.)-
Identifiers / External links
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CAS: 519-11-9
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PubChem CID: 11644551
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ChemSpiderID: 9819290
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US FDA (UNII): UNII-W6L8R44PP8
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-GDBMZVCRSA-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 754 Penicillium chermesinum