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Isocochlioquinone c

  • Formula: C28H40O7

  • Molecular weight: 488.60

  • Smiles: CCC(C)C(=O)C(C)C1=CC(=C2C(=O)C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O

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Isocochlioquinone c

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

  • Mycotoxin name: Isocochlioquinone c

  • First synonym: Isocochlioquinone c

  • Synonyms: ISOCOCHLIOQUINONE C,CHEMBL2288174

Identifiers / External links

Structure

  • Smiles: CCC(C)C(=O)C(C)C1=CC(=C2C(=O)C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O

  • Isomeric smiles: CC[C@H](C)C(=O)[C@@H](C)C1=CC(=C2C(=O)[C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O

  • Inchi: InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1

  • Inchikey: NZUVNIFDHVYNAE-AXSAHRJFSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C28H40O7

  • Molecular weight: 488.60

  • Monoisotopic mass: 488.27740361

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