6,7-seco-agroclavine
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Formula: C16H20N2
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Molecular weight: 240.34
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Smiles: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
6,7-seco-agroclavine
Names
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Mycotoxin name: 6,7-seco-agroclavine
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First synonym: Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-n-methyl-5-(2-methyl-1-propenyl)-, (4r,5r)-
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Synonyms: Benz(cd)indol-4-amine, 1,3,4,5-tetrahydro-N-methyl-5-(2-methyl-1-propenyl)-, (4R,5R)-,68156-97-8,6,7-seco-Agroclavine,DTXSID70218332,8,9-Didehydro-6,8-dimethyl-6,7-secoergoline
Identifiers / External links
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CAS: 68156-97-8
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PubChem CID: 155090
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ChemSpiderID: 136632
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Chemical Entities of Biological Interest (CHEBI): CHEBI:226996
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CompTox Chemicals Dashboard (DTXSID): DTXSID70218332
Structure
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Smiles: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C
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Isomeric smiles: CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C
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Inchi: InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3/t13-,15-/m1/s1
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Inchikey: NGJMPUDCQIYVMS-UKRRQHHQSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C16H20N2
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Molecular weight: 240.34
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Monoisotopic mass: 240.162648646
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Fungi
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Fungi id Species 367 Claviceps purpurea