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Ergophilone a

  • Formula: C50H60O10

  • Molecular weight: 821.00

  • Smiles: CC1=CC(=CC(=C1C(=O)OC2(C(=O)C3=C(C=C(OC3)C=CC(=O)O)C4(C2=O)CC5CC(C6(C5=C7C4C=C8CC(CCC8(C7CC6)C)O)C)C(C)C=CC(C)C(C)C)C)O)O

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Ergophilone a

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

Names

  • Mycotoxin name: Ergophilone a

  • First synonym: Ergophilone a

  • Synonyms: Ergophilone A

Identifiers / External links

Structure

  • Smiles: CC1=CC(=CC(=C1C(=O)OC2(C(=O)C3=C(C=C(OC3)C=CC(=O)O)C4(C2=O)CC5CC(C6(C5=C7C4C=C8CC(CCC8(C7CC6)C)O)C)C(C)C=CC(C)C(C)C)C)O)O

  • Isomeric smiles: CC1=CC(=CC(=C1C(=O)O[C@]2(C(=O)C3=C(C=C(OC3)/C=C/C(=O)O)[C@@]4(C2=O)CC5C[C@@H]([C@@]6(C5=C7[C@H]4C=C8C[C@H](CC[C@@]8([C@H]7CC6)C)O)C)[C@H](C)/C=C/[C@H](C)C(C)C)C)O)O

  • Inchi: InChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1

  • Inchikey: SJCLLYRWNLKFEU-ABUJYTIISA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C50H60O10

  • Molecular weight: 821.00

  • Monoisotopic mass: 820.41864811

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