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Aspergillazine C

  • Formula: C20H22N2O8S

  • Molecular weight: 450.50

  • Smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3(CC4(C(S3)C=CC(C4O)O)O)N)OC

  • Type: Dipeptide

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Aspergillazine C

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

Names

  • Mycotoxin name: Aspergillazine C

  • First synonym: None

  • Synonyms: Aspergillazine C,(3Ar,4S,5R,7aR)-2-amino-N-(7,8-dimethoxy-2-oxochromen-3-yl)-3a,4,5-trihydroxy-3,4,5,7a-tetrahydro-1-benzothiophene-2-carboxamide,CHEBI:203459,(3AR,4S,5R,7ar)-2-amino-N-(7,8-dimethoxy-2-oxo-2H-chromen-3-yl)-3a,4,5-trihydroxy-2,3,3a,4,5,7a-hexahydro-1-benzothiophene-2-carboximidate

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Structure

  • Smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3(CC4(C(S3)C=CC(C4O)O)O)N)OC

  • Isomeric smiles: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3(C[C@@]4([C@H](S3)C=C[C@H]([C@@H]4O)O)O)N)OC

  • Inchi: InChI=1S/C20H22N2O8S/c1-28-12-5-3-9-7-10(17(25)30-14(9)15(12)29-2)22-18(26)20(21)8-19(27)13(31-20)6-4-11(23)16(19)24/h3-7,11,13,16,23-24,27H,8,21H2,1-2H3,(H,22,26)/t11-,13-,16+,19+,20?/m1/s1

  • Inchikey: LDSUQPVEEKUWMR-SEQHAUAXSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C20H22N2O8S

  • Molecular weight: 450.50

  • Monoisotopic mass: 450.10968684

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