Mrv0541 06031416342D          

 15 16  0  0  1  0            999 V2000
   10.7479   -5.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7479   -5.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0334   -4.7178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0334   -6.3677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3190   -5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -5.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490   -6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1769   -5.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -3.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -6.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1769   -5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -7.1927    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
  2  1  1  0  0  0  0
  3  7  1  1  0  0  0
  4  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <ID>
CHEBI:78695

> <NAME>
cantharidic acid

> <DEFINITION>
A monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A.

> <STAR>
3

> <IUPAC_NAME>
(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

> <FORMULA>
C10H14O5

> <MASS>
214.21520

> <MONOISOTOPIC_MASS>
214.08412

> <CHARGE>
0

> <SMILES>
C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-

> <INCHIKEY>
NMTNUQBORQILRK-XCVPVQRUSA-N

> <CAS_REGISTRY_NUMBER>
28874-45-5

> <REAXYS_REGISTRY_NUMBER>
17311

> <CHEMIDPLUS>
28874-45-5

> <WIKIPEDIA_ACCESSION>
Cantharidic_acid

> <PUBMED_CITATION>
10403630; 10900240; 22210093; 22337773; 2955551

$$$$