Isofumigaclavine A
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Formula: C18H22N2O2
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Molecular weight: 298.40
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Smiles: CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C
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Type: Ergot alkaloid
Isofumigaclavine A
Names
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Mycotoxin name: Isofumigaclavine A
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First synonym: None
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Synonyms: Isofumigaclavine A,58800-19-4,9-Acetoxy-6,8-dimethylergoline,Ergolin-9-ol, 6,8-dimethyl-, acetate (ester), (8beta,9alpha)-,[(6aR,9S,10R)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate,DTXSID10891840
Identifiers / External links
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CAS: 58800-19-4
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PubChem CID: 3035009
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ChemSpiderID: 2299341
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CompTox Chemicals Dashboard (DTXSID): DTXSID10891840
Structure
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Smiles: CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C
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Isomeric smiles: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2[C@@H]1OC(=O)C)C
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Inchi: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17?,18+/m0/s1
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Inchikey: GJSSYQDXZLZOLR-HQNFJNNYSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C18H22N2O2
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Molecular weight: 298.40
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Monoisotopic mass: 298.168127949
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Fungi
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Fungi id Species 907 Penicillium roqueforti