Isochaetominine
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Formula: C22H18N4O4
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Molecular weight: 402.40
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Smiles: CC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
Isochaetominine
Names
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Mycotoxin name: Isochaetominine
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First synonym: Isochaetominine
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Synonyms: Isochaetominine,CHEMBL4446081
Identifiers / External links
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CAS: 1173180-39-6
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PubChem CID: 139587545
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ChemSpiderID: 78441383
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ChEMBL: CHEMBL4446081,CHEMBL24925713
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Chemical Entities of Biological Interest (CHEBI): CHEBI:220200
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SCHEMBL: SCHEMBL24925713
Structure
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Smiles: CC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
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Isomeric smiles: C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
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Inchi: InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17-,21-,22-/m0/s1
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Inchikey: GEURDGODABUDHB-DLRNMSQQSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C22H18N4O4
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Molecular weight: 402.40
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Monoisotopic mass: 402.13280507
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Fungi
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Fungi id Species 134 Aspergillus fumigatus