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Comazaphilone a

  • Formula: C22H26O7

  • Molecular weight: 402.40

  • Smiles: CCCC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC

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Comazaphilone a

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

Names

  • Mycotoxin name: Comazaphilone a

  • First synonym: Comazaphilone a

  • Synonyms: Comazaphilone A,CHEBI:70010,CHEMBL1689195,Q27138351,(6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate,[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methyl-benzoate,rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate

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Structure

  • Smiles: CCCC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC

  • Isomeric smiles: CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC

  • Inchi: InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1

  • Inchikey: BJMHMPAXPWFBRJ-XMSQKQJNSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H26O7

  • Molecular weight: 402.40

  • Monoisotopic mass: 402.16785316

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