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Phomadecalin c

  • Formula: C15H18O4

  • Molecular weight: 262.30

  • Smiles: CC1C(=O)C=CC2=CC(C3(C(C12C)O3)C(=C)CO)O

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Phomadecalin c

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

  • Mycotoxin name: Phomadecalin c

  • First synonym: Phomadecalin c

  • Synonyms: Phomadecalin C,CHEMBL447417,2-Hydroxy-1a-(1-hydroxymethyl-vinyl)-7,7a-dimethyl-1a,7,7a,7b-tetrahydro-2H-1-oxa-cyclopropa[a]naphthalen-6-one,naphth[1,2-b]oxiren-6(2H)-one, 1a,7,7a,7b-tetrahydro-2-hydroxy-1a-[1-(hydroxymethyl)ethenyl]-7,7a-dimethyl-, (1aS,2R,7R,7aR,7bR)-,rel-(1aR,2S,7S,7aS,7bS)-2-hydroxy-1a-[1-(hydroxymethyl)vinyl]-7,7a-dimethyl-1a,7,7a,7b-tetrahydronaphtho[1,2-b]oxiren-6(2H)-one

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Structure

  • Smiles: CC1C(=O)C=CC2=CC(C3(C(C12C)O3)C(=C)CO)O

  • Isomeric smiles: C[C@H]1C(=O)C=CC2=C[C@H]([C@]3([C@@H]([C@]12C)O3)C(=C)CO)O

  • Inchi: InChI=1S/C15H18O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,12-13,16,18H,1,7H2,2-3H3/t9-,12+,13+,14+,15-/m0/s1

  • Inchikey: XUTGMBDRFZBAHV-BGJHODNPSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C15H18O4

  • Molecular weight: 262.30

  • Monoisotopic mass: 262.12050905

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