Penniclavine
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Formula: C16H18N2O2
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Molecular weight: 270.33
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Smiles: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
Penniclavine
Names
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Mycotoxin name: Penniclavine
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First synonym: Penniclavine
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Synonyms: Penniclavine,UNII-28Z5OY3SFA,28Z5OY3SFA,519-13-1,Penniclavin,9,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanol,Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-,Q15633929,Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8alpha)-
Identifiers / External links
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CAS: 519-13-1
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PubChem CID: 115247
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US FDA (UNII): UNII-28Z5OY3SFA
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Wikidata (wiki): Q15633929
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CompTox Chemicals Dashboard (DTXSID): DTXSID301020153
Structure
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Smiles: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
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Isomeric smiles: CN1C[C@@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O
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Inchi: InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1
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Inchikey: KCHBNRCSCHMJFD-ZBFHGGJFSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C16H18N2O2
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Molecular weight: 270.33
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Monoisotopic mass: 270.136827821
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Fungi
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Fungi id Species 367 Claviceps purpurea