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11'-deoxyverticillin a

  • Formula: C30H28N6O5S4

  • Molecular weight: 680.80

  • Smiles: CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O

  • Type: Epipolythiopiperazine-3,6-dione

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11'-deoxyverticillin a

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

Names

  • Mycotoxin name: 11'-deoxyverticillin a

  • First synonym: 11'-deoxyverticillin a

  • Synonyms: 11'-deoxyverticillin A,CHEMBL508052

Identifiers / External links

Structure

  • Smiles: CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O

  • Isomeric smiles: C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O

  • Inchi: InChI=1S/C30H28N6O5S4/c1-25-21(38)35-19-27(14-9-5-7-11-16(14)31-19,13-28(35,44-42-25)23(40)33(25)3)29-15-10-6-8-12-17(15)32-20(29)36-22(39)26(2)34(4)24(41)30(36,18(29)37)45-43-26/h5-12,18-20,31-32,37H,13H2,1-4H3/t18-,19+,20+,25-,26+,27-,28-,29+,30-/m0/s1

  • Inchikey: IMORFARNICQOLW-GIEXXVQOSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C30H28N6O5S4

  • Molecular weight: 680.80

  • Monoisotopic mass: 680.10040271

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