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Aureobasidin j

  • Formula: C60H90N8O12

  • Molecular weight: 1115.40

  • Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)C(=O)O)C)CC(C)C)C(C)C)C

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Aureobasidin j

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

  • Mycotoxin name: Aureobasidin j

  • First synonym: Aureobasidin j

  • Synonyms: Aureobasidin J

Identifiers / External links

Structure

  • Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)C(=O)O)C)CC(C)C)C(C)C)C

  • Isomeric smiles: CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N2CCCC2C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C(=O)O)C)CC(C)C)C(C)C)C)[C@@H](C)CC)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C

  • Inchi: InChI=1S/C60H90N8O12/c1-16-37(9)46-57(75)65(13)47(35(5)6)52(70)61-42(31-34(3)4)55(73)67(15)49(39(11)59(77)78)60(79)80-50(38(10)17-2)58(76)66(14)48(36(7)8)53(71)62-43(32-40-25-20-18-21-26-40)54(72)64(12)45(33-41-27-22-19-23-28-41)56(74)68-30-24-29-44(68)51(69)63-46/h18-23,25-28,34-39,42-50H,16-17,24,29-33H2,1-15H3,(H,61,70)(H,62,71)(H,63,69)(H,77,78)/t37-,38-,39?,42-,43+,44?,45+,46?,47-,48+,49-,50-/m0/s1

  • Inchikey: WFMMEKWOUYWKQG-QMPMWBADSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C60H90N8O12

  • Molecular weight: 1115.40

  • Monoisotopic mass: 1114.66782034

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