Marvin  03191212212D          

 14 16  0  0  1  0            999 V2000
    7.7320  -27.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7320  -28.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0175  -27.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0175  -29.0738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3030  -27.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030  -28.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165  -27.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0014  -28.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167  -28.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982  -28.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331  -26.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331  -29.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715  -26.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -29.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4 10  1  1  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <ID>
CHEBI:64213

> <NAME>
cantharidin

> <DEFINITION>
A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria.  Natural toxin inhibitor of protein phosphatases 1 and 2A.

> <STAR>
3

> <SYNONYM>
Kantharidin; exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride; Cantharone; Cantharidine; 1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride

> <IUPAC_NAME>
(3aR,4S,7R,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione

> <FORMULA>
C10H12O4

> <MASS>
196.19990

> <MONOISOTOPIC_MASS>
196.07356

> <CHARGE>
0

> <SMILES>
C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O

> <INCHI>
InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

> <INCHIKEY>
DHZBEENLJMYSHQ-XCVPVQRUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
85302

> <CAS_REGISTRY_NUMBER>
56-25-7

> <REAXYS_REGISTRY_NUMBER>
85302

> <CHEMIDPLUS>
56-25-7

> <KEGG_COMPOUND_ACCESSION>
C16778

> <KNAPSACK_ACCESSION>
C00010979

> <LINCS_ACCESSION>
LSM-42705

> <WIKIPEDIA_ACCESSION>
Cantharidin

> <PUBMED_CITATION>
20594813; 21595743; 21668865; 21907641; 21930197; 22001622; 22233030; 22351815; 22380659; 22402807

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