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Aspergillazine A

  • Formula: C20H20N2O8S

  • Molecular weight: 448.40

  • Smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C34CC5(C(S3)C=CC(C5ON4)O)O)OC

  • Type: Dipeptide

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Aspergillazine A

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Aspergillazine A

  • First synonym: None

  • Synonyms: Aspergillazine A,(1S,4S,5R,8R,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide,(1S,4S,5R,8R,9R)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo(6.2.1.0,)undec-6-ene-1-carboximidate,(1S,4S,5R,8R,9R)-N-(7,8-Dimethoxy-2-oxo-2H-chromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.0,]undec-6-ene-1-carboximidate,(1S,4S,5R,8R,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo(6.2.1.04,9)undec-6-ene-1-carboxamide,CHEMBL4077444,SCHEMBL20203937,CHEBI:204565

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Structure

  • Smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C34CC5(C(S3)C=CC(C5ON4)O)O)OC

  • Isomeric smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)[C@]34C[C@@]5([C@H](S3)C=C[C@H]([C@@H]5ON4)O)O)OC

  • Inchi: InChI=1S/C20H20N2O8S/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)/t11-,13-,16+,19+,20+/m1/s1

  • Inchikey: BORNJBKYDWJXSF-JKRAONCPSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C20H20N2O8S

  • Molecular weight: 448.40

  • Monoisotopic mass: 448.09403677

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