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12,13-deoxyroridin e

  • Formula: C29H38O7

  • Molecular weight: 498.60

  • Smiles: CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C(=C)C(C4)O2)C)C(C)O)C

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12,13-deoxyroridin e

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

Names

  • Mycotoxin name: 12,13-deoxyroridin e

  • First synonym: 12,13-deoxyroridin e

  • Synonyms: 12,13-deoxyroridin E,CHEMBL475690

Identifiers / External links

Structure

  • Smiles: CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C(=C)C(C4)O2)C)C(C)O)C

  • Isomeric smiles: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3(C(=C)[C@@H](C4)O2)C)[C@@H](C)O)\C

  • Inchi: InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6+,9-7-,19-15+/t21-,22-,23-,24-,25-,28-,29-/m1/s1

  • Inchikey: QRZOAFBSHUOELI-YLAZPCKSSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C29H38O7

  • Molecular weight: 498.60

  • Monoisotopic mass: 498.26175355

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