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Circumdatin d

  • Formula: C21H19N3O5

  • Molecular weight: 393.40

  • Smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=C4O)OC)C5CCCN5C2=O

  • Type: Benzodiazepine alkaloid

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Circumdatin d

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

  • Mycotoxin name: Circumdatin d

  • First synonym: Circumdatin d

  • Synonyms: Circumdatin D

Identifiers / External links

Structure

  • Smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=C4O)OC)C5CCCN5C2=O

  • Isomeric smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=C4O)OC)[C@@H]5CCCN5C2=O

  • Inchi: InChI=1S/C21H19N3O5/c1-28-11-5-6-15-13(8-11)20(26)23-7-3-4-16(23)19-22-18-14(21(27)24(15)19)9-12(29-2)10-17(18)25/h5-6,8-10,16,25H,3-4,7H2,1-2H3/t16-/m0/s1

  • Inchikey: SKCHUVDMAXVDEA-INIZCTEOSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H19N3O5

  • Molecular weight: 393.40

  • Monoisotopic mass: 393.13247072

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