Circumdatin B
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Formula: C20H17N3O4
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Molecular weight: 363.40
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Smiles: COC1=CC2=C(N=C3C4CCCN4C(=O)C5=CC=CC=C5N3C2=O)OC=C1
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Type: Benzodiazepine alkaloid
Circumdatin B
Names
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Mycotoxin name: Circumdatin B
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First synonym: None
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Synonyms: Circumdatin B,CHEBI:199637,(2S)-18-methoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione
Identifiers / External links
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PubChem CID: 24895274
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ChemSpiderID: 27025821
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Chemical Entities of Biological Interest (CHEBI): CHEBI:199637
Structure
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Smiles: COC1=CC2=C(N=C3C4CCCN4C(=O)C5=CC=CC=C5N3C2=O)OC=C1
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Isomeric smiles: COC1=CC2=C(N=C3[C@@H]4CCCN4C(=O)C5=CC=CC=C5N3C2=O)OC=C1
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Inchi: InChI=1S/C20H17N3O4/c1-26-12-8-10-27-18-14(11-12)20(25)23-15-6-3-2-5-13(15)19(24)22-9-4-7-16(22)17(23)21-18/h2-3,5-6,8,10-11,16H,4,7,9H2,1H3/t16-/m0/s1
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Inchikey: VCIODNPNVXXHGP-INIZCTEOSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C20H17N3O4
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Molecular weight: 363.40
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Monoisotopic mass: 363.12190603
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Fungi
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Fungi id Species 191 Aspergillus ochraceus