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Mollicellin e

  • Formula: C22H19ClO8

  • Molecular weight: 446.80

  • Smiles: CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O

  • Type: Depsidone

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Mollicellin e

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

Names

  • Mycotoxin name: Mollicellin e

  • First synonym: Mollicellin e

  • Synonyms: Mollicellin E,UNII-U7PT6U11O9,68455-10-7,MOLLICELLINE E,U7PT6U11O9,CHEBI:68803,8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde,11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-1-oxo-2-butenyl)-11-oxo-,CHEMBL1081162,DTXSID50218572,Q27137188,UNII-B811E427JV component JTGLZOMMRQOKBM-UHFFFAOYSA-N,13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-15-carbaldehyde,2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde,8-chloro-4,9-dihydroxy-3-methoxy-1,7-dimethyl-2-(3-methylbut-2-enoyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde

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Structure

  • Smiles: CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O

  • Isomeric smiles: CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)C=C(C)C)OC)O)OC2=O

  • Inchi: InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3

  • Inchikey: JTGLZOMMRQOKBM-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H19ClO8

  • Molecular weight: 446.80

  • Monoisotopic mass: 446.0768453

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