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Thomitrem e

  • Formula: C37H45NO6

  • Molecular weight: 599.80

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5=CC6=C(C54C)NC7=C6C8=C(CC(=C)C9C8(C(C9)C(C)(C)O)O)C=C7)O)C)O

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Thomitrem e

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

  • Mycotoxin name: Thomitrem e

  • First synonym: Thomitrem e

  • Synonyms: Thomitrem E

Identifiers / External links

Structure

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5=CC6=C(C54C)NC7=C6C8=C(CC(=C)C9C8(C(C9)C(C)(C)O)O)C=C7)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=C6C8=C(CC(=C)[C@@H]9[C@]8([C@H](C9)C(C)(C)O)O)C=C7)O)C)O

  • Inchi: InChI=1S/C37H45NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,15,22,24-25,28-29,31,38-42H,1,3,10-14,16H2,2,4-7H3/t22-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1

  • Inchikey: ZWRTYVFRLUECPA-LISQCNAESA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H45NO6

  • Molecular weight: 599.80

  • Monoisotopic mass: 599.32468816

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