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Mollicellin j

  • Formula: C21H19ClO6

  • Molecular weight: 402.80

  • Smiles: CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C

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Mollicellin j

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

Names

  • Mycotoxin name: Mollicellin j

  • First synonym: Mollicellin j

  • Synonyms: Mollicellin J,UNII-565OPL9D55,CHEBI:68723,565OPL9D55,1016605-31-4,8-chloro-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde,CID-24787300,CHEMBL1080085,11H-Dibenzo(b,E)(1,4)dioxepin-4-carboxaldehyde, 2-chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-,Q27137143,UNII-B811E427JV component NKSQSZYYPUIJDD-UHFFFAOYSA-N,2-chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde,8-chloro-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde

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Structure

  • Smiles: CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C

  • Isomeric smiles: CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C

  • Inchi: InChI=1S/C21H19ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7-8,24-25H,6H2,1-4H3

  • Inchikey: NKSQSZYYPUIJDD-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H19ClO6

  • Molecular weight: 402.80

  • Monoisotopic mass: 402.087016

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