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Secopenitrem b

  • Formula: C37H47NO5

  • Molecular weight: 585.80

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7C9C(CC9C(C)(C)O)C(=C)C8)C)O)C)O

  • Type: Indole alkaloid (Paspalin/penitem class)

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Secopenitrem b

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

  • Mycotoxin name: Secopenitrem b

  • First synonym: Secopenitrem b

  • Synonyms: Secopenitrem B

Identifiers / External links

Structure

  • Smiles: CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7C9C(CC9C(C)(C)O)C(=C)C8)C)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(CC[C@@H]5[C@@]4(C6=C(C5)C7=C(N6)C=CC8=C7[C@H]9[C@H](C[C@@H]9C(C)(C)O)C(=C)C8)C)O)C)O

  • Inchi: InChI=1S/C37H47NO5/c1-17(2)30-29(39)32-37(43-32)25(42-30)11-12-34(6)35(7)20(10-13-36(34,37)41)15-22-28-24(38-31(22)35)9-8-19-14-18(3)21-16-23(33(4,5)40)27(21)26(19)28/h8-9,20-21,23,25,27,29-30,32,38-41H,1,3,10-16H2,2,4-7H3/t20-,21+,23-,25-,27-,29-,30+,32+,34+,35+,36-,37-/m0/s1

  • Inchikey: RXIIMUUHXDIUNS-JPOHLTMNSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H47NO5

  • Molecular weight: 585.80

  • Monoisotopic mass: 585.3454236

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