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Verticillin b

  • Formula: C30H28N6O7S4

  • Molecular weight: 712.80

  • Smiles: CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C)O

  • Type: Epipolythiopiperazine-3,6-dione

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Verticillin b

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

Names

  • Mycotoxin name: Verticillin b

  • First synonym: Verticillin b

  • Synonyms: verticillin B,UNII-7E33TE4BW9,7E33TE4BW9,Verticillin B [MI],52212-86-9,CHEMBL1089315,(10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11ah-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole)-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-11,11'-dihydroxy-3-(hydroxymethyl)-2,2',3'-trimethyl-, (3S,3'S,5aR,5'ar,10bS,10'bs,11S,11'S,11aS,11'as)-,Q27268137,UNII-BDQ3M208XA component YABFNIMWFFFBHC-LRESJZTJSA-N

Identifiers / External links

Structure

  • Smiles: CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C)O

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

  • Inchi: InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

  • Inchikey: YABFNIMWFFFBHC-LRESJZTJSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C30H28N6O7S4

  • Molecular weight: 712.80

  • Monoisotopic mass: 712.09023195

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