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Comazaphilone b

  • Formula: C22H26O8

  • Molecular weight: 418.40

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

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Comazaphilone b

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

  • Mycotoxin name: Comazaphilone b

  • First synonym: Comazaphilone b

  • Synonyms: Comazaphilone B,CHEBI:70011,CHEMBL1689196,Q27138352,(6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate,[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-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 3,4-dihydroxy-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)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)O)OC

  • Inchi: InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h7-8,16,23-25H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1

  • Inchikey: UIYAMSRXSZRILG-OPAMFIHVSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H26O8

  • Molecular weight: 418.40

  • Monoisotopic mass: 418.16276778

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