Aspernigrin b
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Formula: C27H24N2O5
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Molecular weight: 456.50
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Smiles: COC1=CC(=O)OC(=C1)C(CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N
Aspernigrin b
Names
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Mycotoxin name: Aspernigrin b
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First synonym: Aspernigrin b
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Synonyms: Aspernigrin B,CHEMBL3746659,CHEBI:133847,6-benzyl-1-[(1S)-1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-phenylethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide,6-benzyl-1-[(1S)-1-(4-methoxy-6-oxo-pyran-2-yl)-2-phenyl-ethyl]-4-oxo-pyridine-3-carboxamide,773855-63-3
Identifiers / External links
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CAS: 773855-63-3
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PubChem CID: 126456438
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ChemSpiderID: 9434629
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ChEMBL: CHEMBL3746659
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Chemical Entities of Biological Interest (CHEBI): CHEBI:133847
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CompTox Chemicals Dashboard (DTXSID): DTXSID501107438
Structure
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Smiles: COC1=CC(=O)OC(=C1)C(CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N
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Isomeric smiles: COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N
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Inchi: InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1
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Inchikey: CPVCVIXCXKPURM-QHCPKHFHSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C27H24N2O5
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Molecular weight: 456.50
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Monoisotopic mass: 456.16852187
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Fungi
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Fungi id Species 176 Aspergillus niger