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Thomitrem a

  • Formula: C37H44ClNO6

  • Molecular weight: 634.20

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5=CC6=C(C54C)NC7=CC(=C8CC(=C)C9CC(C9(C8=C76)O)C(C)(C)O)Cl)O)C)O

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Thomitrem a

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

Names

  • Mycotoxin name: Thomitrem a

  • First synonym: Thomitrem a

  • Synonyms: Thomitrem A

Identifiers / External links

Structure

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5=CC6=C(C54C)NC7=CC(=C8CC(=C)C9CC(C9(C8=C76)O)C(C)(C)O)Cl)O)C)O

  • Isomeric smiles: CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CCC5=CC6=C([C@@]54C)NC7=CC(=C8CC(=C)[C@H]9C[C@@H]([C@]9(C8=C76)O)C(C)(C)O)Cl)O)C)O

  • Inchi: InChI=1S/C37H44ClNO6/c1-16(2)29-28(40)31-37(45-31)25(44-29)9-10-33(6)34(7)18(8-11-35(33,37)42)13-20-26-23(39-30(20)34)15-22(38)19-12-17(3)21-14-24(32(4,5)41)36(21,43)27(19)26/h13,15,21,24-25,28-29,31,39-43H,1,3,8-12,14H2,2,4-7H3/t21-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1

  • Inchikey: PMPHDHXBVFVWMQ-DCSLTQICSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H44ClNO6

  • Molecular weight: 634.20

  • Monoisotopic mass: 633.2857158

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