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Aspochalamin a

  • Formula: C44H55N5O6

  • Molecular weight: 749.90

  • Smiles: CC1C2C(NC(=O)C23C(C=C(CCC(C(C(CC3=O)NC4=CC=CC=C4C(=O)NC(C)C(=O)NC=CC5=CNC6=CC=CC=C65)O)O)C)C=C1C)CC(C)C

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Aspochalamin a

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

Names

  • Mycotoxin name: Aspochalamin a

  • First synonym: Aspochalamin a

  • Synonyms: Aspochalamin A

Identifiers / External links

Structure

  • Smiles: CC1C2C(NC(=O)C23C(C=C(CCC(C(C(CC3=O)NC4=CC=CC=C4C(=O)NC(C)C(=O)NC=CC5=CNC6=CC=CC=C65)O)O)C)C=C1C)CC(C)C

  • Isomeric smiles: C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(\CCC(C(C(CC3=O)NC4=CC=CC=C4C(=O)N[C@H](C)C(=O)N/C=C/C5=CNC6=CC=CC=C65)O)O)/C)C=C1C)CC(C)C

  • Inchi: InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36?,37?,39+,40?,44-/m1/s1

  • Inchikey: KEELNIMPYFTRIJ-ZBFZKZRASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C44H55N5O6

  • Molecular weight: 749.90

  • Monoisotopic mass: 749.41523449

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