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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:18 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038517

Secondary Accession Numbers

HMDB38517

Metabolite Identification

Common Name

Dinophysistoxin 2

Description

Dinophysistoxin 2 belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Dinophysistoxin 2 has been detected, but not quantified in, mollusks. This could make dinophysistoxin 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dinophysistoxin 2.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061310302D          

 57 63  0  0  0  0            999 V2000
    7.4190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -4.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9896    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9919    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8318    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9157   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9134   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3345   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4107    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   -3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -6.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -3.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1644    0.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -5.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -6.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 25  1  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26  2  1  0  0  0  0
 26 11  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28  9  1  0  0  0  0
 29  5  2  0  0  0  0
 30 12  1  0  0  0  0
 30 15  1  0  0  0  0
 31 13  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 33 10  1  0  0  0  0
 33 27  1  0  0  0  0
 34 16  1  0  0  0  0
 35 21  1  0  0  0  0
 35 26  1  0  0  0  0
 36 14  1  0  0  0  0
 37 29  1  0  0  0  0
 38 29  1  0  0  0  0
 38 32  1  0  0  0  0
 39 34  1  0  0  0  0
 39 37  1  0  0  0  0
 41  6  1  0  0  0  0
 41 24  1  0  0  0  0
 41 40  1  0  0  0  0
 42 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 17  1  0  0  0  0
 43 28  1  0  0  0  0
 44 23  1  0  0  0  0
 44 36  1  0  0  0  0
 45 32  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 40  2  0  0  0  0
 49 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 20  1  0  0  0  0
 51 43  1  0  0  0  0
 52 34  1  0  0  0  0
 52 38  1  0  0  0  0
 53 30  1  0  0  0  0
 53 42  1  0  0  0  0
 54 31  1  0  0  0  0
 54 44  1  0  0  0  0
 55 33  1  0  0  0  0
 55 43  1  0  0  0  0
 56 35  1  0  0  0  0
 56 44  1  0  0  0  0
 57 39  1  0  0  0  0
 57 42  1  0  0  0  0
M  END

HMDB0038517
     RDKit          3D
Dinophysistoxin 2
125131  0  0  0  0  0  0  0  0999 V2000
    4.1300    1.8109   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.2317   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    1.6424   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.7254   -2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    2.0634   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.4700    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.4971    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    1.9015    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    2.4970    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.7980   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.5172   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    0.6175   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6019   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -1.8718   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.5064    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -1.7111    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3110   -1.6378   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -2.7828   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8448   -0.4381   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346    0.6164   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4489    0.3394    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811    0.2005    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465   -0.6719    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9614   -0.9726    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9048    0.1836    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0289   -1.5898   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4815   -1.9859    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8581   -3.1042    1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5664   -1.7389    3.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    1.5908    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914    2.2574   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    1.9996   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2945    2.9307    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    0.6836    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    1.5435   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.1169    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280   -0.0643    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    1.0292    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.6067    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.1589   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -0.2710   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -0.6645   -2.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -1.4199   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -1.5796    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -1.5561    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934   -0.8357    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    0.6406    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    1.2139    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310    0.2518    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.6265    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994    0.2013   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539    0.2515   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876    0.4607   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   -0.6273    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3612   -1.4900    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235   -2.4563    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -1.4160    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.5871   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    1.5682   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.7763   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    2.3948   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    2.9549   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.0267    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    2.6818    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    3.5936    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    2.2607    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.4638   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.4069   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.5789   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -0.5318   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.8579   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.7274   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -1.9728    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.5384    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -1.6388    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -2.6145    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -2.7139   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489   -3.7143   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4675   -2.8265   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4070   -0.2764   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7525   -0.3013   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5508   -0.1233    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923   -1.6207    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5514    1.0399    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8470   -0.1524    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196    0.4541   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1135   -1.8460   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3262   -1.2157    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2565    2.1972    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2996    1.6474   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916    3.3618   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7660    1.9296   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    2.0722   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911    3.2764    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5690   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.3135    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -0.3327    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.9997    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    1.5603    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.7022   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    0.6431   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.4100   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -1.7259   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -2.3258   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061310302D          

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M  END
> <DATABASE_ID>
HMDB0038517

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+

> <INCHI_KEY>
BRFKTXCAUCYQBT-VAWYXSNFSA-N

> <FORMULA>
C44H68O13

> <MOLECULAR_WEIGHT>
805.0029

> <EXACT_MASS>
804.465992262

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.34239702150144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
5.249096892333332

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.930483571716959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761945957371357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.18588546855952

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
210.72539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038517
     RDKit          3D
Dinophysistoxin 2
125131  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.849  -7.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.079 -14.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.383  -3.733   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.332   3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.077  -4.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.149  -9.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.247   0.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.392   2.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.985   3.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.408  -0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.389 -12.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.159 -11.466   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.689 -10.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.459 -11.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.604 -12.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.721 -10.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.493   1.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.069 -12.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.475 -11.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.553   1.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.849 -10.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.730  -4.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.539  -8.798   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.689  -7.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.079  -8.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.849 -12.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.976  -3.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.739   2.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.238  -5.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.699 -11.466   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.459  -8.798   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.891  -5.543   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.815  -1.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.560  -8.885   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.079 -11.466   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.999 -11.466   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.993  -6.727   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.645  -6.448   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.153  -8.259   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.609  -7.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.149  -7.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.069 -10.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.900   0.862   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.769 -10.132   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.298  -6.170   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.769 -12.799   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.586  -6.101   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.839  -8.798   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.839  -6.131   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.149  -5.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      28.307   0.235   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      23.806  -7.980   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.604 -10.220   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.999  -8.798   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      27.061  -0.670   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.539 -11.466   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.908  -9.164   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   41                                                            
CONECT    7   10   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   28                                                       
CONECT   10    7   33                                                       
CONECT   11   12   26                                                       
CONECT   12   11   30                                                       
CONECT   13   14   31                                                       
CONECT   14   13   36                                                       
CONECT   15   18   30                                                       
CONECT   16   19   34                                                       
CONECT   17    7   43                                                       
CONECT   18   15   42                                                       
CONECT   19   16   42                                                       
CONECT   20    8   51                                                       
CONECT   21   25   35                                                       
CONECT   22   27   32                                                       
CONECT   23   25   44                                                       
CONECT   24   31   41                                                       
CONECT   25    1   21   23                                                  
CONECT   26    2   11   35                                                  
CONECT   27    3   22   33                                                  
CONECT   28    4    9   43                                                  
CONECT   29    5   37   38                                                  
CONECT   30   12   15   53                                                  
CONECT   31   13   24   54                                                  
CONECT   32   22   38   45                                                  
CONECT   33   10   27   55                                                  
CONECT   34   16   39   52                                                  
CONECT   35   21   26   56                                                  
CONECT   36   14   44   46                                                  
CONECT   37   29   39   47                                                  
CONECT   38   29   32   52                                                  
CONECT   39   34   37   57                                                  
CONECT   40   41   48   49                                                  
CONECT   41    6   24   40   50                                             
CONECT   42   18   19   53   57                                             
CONECT   43   17   28   51   55                                             
CONECT   44   23   36   54   56                                             
CONECT   45   32                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   40                                                            
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   20   43                                                       
CONECT   52   34   38                                                       
CONECT   53   30   42                                                       
CONECT   54   31   44                                                       
CONECT   55   33   43                                                       
CONECT   56   35   44                                                       
CONECT   57   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0038517
HETATM    1  C1  UNL     1       4.130   1.811  -2.946  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.579   1.232  -1.935  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.189   1.642  -1.515  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.743   2.725  -2.244  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.373   2.063  -0.054  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.186   2.470   0.510  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.209   1.497   0.557  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.776   1.902   1.627  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.909   2.497   0.828  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.753   1.798  -0.483  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.523   0.517  -0.548  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.818   0.617  -0.738  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.648  -0.602  -0.815  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.864  -1.872  -0.699  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.656  -0.506   0.316  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.562  -1.711   0.325  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.311  -1.638  -0.986  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.430  -2.783  -1.899  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.845  -0.438  -1.222  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.635   0.616  -0.200  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.449   0.339   0.889  1.00  0.00           O  
HETATM   22  C19 UNL     1      -9.781   0.200   0.396  1.00  0.00           C  
HETATM   23  C20 UNL     1     -10.546  -0.672   1.315  1.00  0.00           C  
HETATM   24  C21 UNL     1     -11.961  -0.973   1.003  1.00  0.00           C  
HETATM   25  C22 UNL     1     -12.905   0.184   0.971  1.00  0.00           C  
HETATM   26  O4  UNL     1     -12.029  -1.590  -0.273  1.00  0.00           O  
HETATM   27  C23 UNL     1     -12.481  -1.986   1.975  1.00  0.00           C  
HETATM   28  O5  UNL     1     -12.858  -3.104   1.562  1.00  0.00           O  
HETATM   29  O6  UNL     1     -12.566  -1.739   3.335  1.00  0.00           O  
HETATM   30  C24 UNL     1     -10.269   1.591   0.178  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.391   2.257  -0.881  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.942   2.000  -0.755  1.00  0.00           C  
HETATM   33  O7  UNL     1      -7.294   2.931   0.088  1.00  0.00           O  
HETATM   34  O8  UNL     1      -6.337   0.684   0.285  1.00  0.00           O  
HETATM   35  O9  UNL     1      -0.432   1.544  -0.661  1.00  0.00           O  
HETATM   36  C27 UNL     1       0.697   0.117   0.795  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.128  -0.064   1.121  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.060   1.029   0.768  1.00  0.00           C  
HETATM   39  O10 UNL     1       4.270   0.607   0.232  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.162   0.159  -1.064  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.476  -0.271  -1.603  1.00  0.00           C  
HETATM   42  O11 UNL     1       5.166  -0.665  -2.972  1.00  0.00           O  
HETATM   43  C32 UNL     1       6.166  -1.420  -1.046  1.00  0.00           C  
HETATM   44  C33 UNL     1       6.625  -1.580   0.328  1.00  0.00           C  
HETATM   45  C34 UNL     1       5.616  -1.556   1.439  1.00  0.00           C  
HETATM   46  C35 UNL     1       7.893  -0.836   0.709  1.00  0.00           C  
HETATM   47  C36 UNL     1       7.834   0.641   0.568  1.00  0.00           C  
HETATM   48  C37 UNL     1       8.987   1.214   1.381  1.00  0.00           C  
HETATM   49  C38 UNL     1      10.131   0.252   1.379  1.00  0.00           C  
HETATM   50  C39 UNL     1      10.138  -0.626   0.143  1.00  0.00           C  
HETATM   51  O12 UNL     1      10.099   0.201  -0.959  1.00  0.00           O  
HETATM   52  C40 UNL     1      11.254   0.251  -1.691  1.00  0.00           C  
HETATM   53  C41 UNL     1      12.488   0.461  -0.838  1.00  0.00           C  
HETATM   54  C42 UNL     1      12.590  -0.627   0.178  1.00  0.00           C  
HETATM   55  C43 UNL     1      11.361  -1.490   0.102  1.00  0.00           C  
HETATM   56  C44 UNL     1      11.424  -2.456   1.265  1.00  0.00           C  
HETATM   57  O13 UNL     1       8.974  -1.416   0.061  1.00  0.00           O  
HETATM   58  H1  UNL     1       3.616   2.587  -3.502  1.00  0.00           H  
HETATM   59  H2  UNL     1       5.117   1.568  -3.286  1.00  0.00           H  
HETATM   60  H3  UNL     1       1.548   0.776  -1.646  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.084   2.395  -2.935  1.00  0.00           H  
HETATM   62  H5  UNL     1       3.037   2.955  -0.095  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.153   1.027   2.202  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.350   2.682   2.299  1.00  0.00           H  
HETATM   65  H8  UNL     1      -1.799   3.594   0.679  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.902   2.261   1.262  1.00  0.00           H  
HETATM   67  H10 UNL     1      -2.109   2.464  -1.325  1.00  0.00           H  
HETATM   68  H11 UNL     1      -1.977  -0.407  -0.433  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.307   1.579  -0.843  1.00  0.00           H  
HETATM   70  H13 UNL     1      -5.201  -0.532  -1.787  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.982  -1.858  -1.408  1.00  0.00           H  
HETATM   72  H15 UNL     1      -4.502  -2.727  -1.021  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.459  -1.973   0.306  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.055  -0.538   1.260  1.00  0.00           H  
HETATM   75  H18 UNL     1      -7.256  -1.639   1.179  1.00  0.00           H  
HETATM   76  H19 UNL     1      -5.962  -2.615   0.363  1.00  0.00           H  
HETATM   77  H20 UNL     1      -6.723  -2.714  -2.752  1.00  0.00           H  
HETATM   78  H21 UNL     1      -7.249  -3.714  -1.315  1.00  0.00           H  
HETATM   79  H22 UNL     1      -8.468  -2.827  -2.278  1.00  0.00           H  
HETATM   80  H23 UNL     1      -8.407  -0.276  -2.143  1.00  0.00           H  
HETATM   81  H24 UNL     1      -9.753  -0.301  -0.614  1.00  0.00           H  
HETATM   82  H25 UNL     1     -10.551  -0.123   2.320  1.00  0.00           H  
HETATM   83  H26 UNL     1      -9.992  -1.621   1.557  1.00  0.00           H  
HETATM   84  H27 UNL     1     -12.551   1.040   1.563  1.00  0.00           H  
HETATM   85  H28 UNL     1     -13.847  -0.152   1.537  1.00  0.00           H  
HETATM   86  H29 UNL     1     -13.220   0.454  -0.057  1.00  0.00           H  
HETATM   87  H30 UNL     1     -11.113  -1.846  -0.556  1.00  0.00           H  
HETATM   88  H31 UNL     1     -13.326  -1.216   3.704  1.00  0.00           H  
HETATM   89  H32 UNL     1     -10.256   2.197   1.106  1.00  0.00           H  
HETATM   90  H33 UNL     1     -11.300   1.647  -0.244  1.00  0.00           H  
HETATM   91  H34 UNL     1      -9.592   3.362  -0.757  1.00  0.00           H  
HETATM   92  H35 UNL     1      -9.766   1.930  -1.874  1.00  0.00           H  
HETATM   93  H36 UNL     1      -7.455   2.072  -1.742  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.891   3.276   0.781  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.382  -0.569  -0.048  1.00  0.00           H  
HETATM   96  H39 UNL     1       0.114  -0.313   1.664  1.00  0.00           H  
HETATM   97  H40 UNL     1       2.295  -0.333   2.208  1.00  0.00           H  
HETATM   98  H41 UNL     1       2.483  -1.000   0.592  1.00  0.00           H  
HETATM   99  H42 UNL     1       3.356   1.560   1.729  1.00  0.00           H  
HETATM  100  H43 UNL     1       3.453  -0.702  -1.159  1.00  0.00           H  
HETATM  101  H44 UNL     1       6.079   0.643  -1.773  1.00  0.00           H  
HETATM  102  H45 UNL     1       4.529  -1.410  -2.937  1.00  0.00           H  
HETATM  103  H46 UNL     1       7.037  -1.726  -1.744  1.00  0.00           H  
HETATM  104  H47 UNL     1       5.470  -2.326  -1.244  1.00  0.00           H  
HETATM  105  H48 UNL     1       6.985  -2.691   0.353  1.00  0.00           H  
HETATM  106  H49 UNL     1       5.923  -2.384   2.179  1.00  0.00           H  
HETATM  107  H50 UNL     1       4.640  -1.885   1.096  1.00  0.00           H  
HETATM  108  H51 UNL     1       5.645  -0.647   2.074  1.00  0.00           H  
HETATM  109  H52 UNL     1       8.081  -1.035   1.809  1.00  0.00           H  
HETATM  110  H53 UNL     1       7.979   1.028  -0.455  1.00  0.00           H  
HETATM  111  H54 UNL     1       6.872   1.012   0.951  1.00  0.00           H  
HETATM  112  H55 UNL     1       8.680   1.441   2.424  1.00  0.00           H  
HETATM  113  H56 UNL     1       9.328   2.169   0.934  1.00  0.00           H  
HETATM  114  H57 UNL     1      11.075   0.844   1.346  1.00  0.00           H  
HETATM  115  H58 UNL     1      10.200  -0.348   2.309  1.00  0.00           H  
HETATM  116  H59 UNL     1      11.399  -0.638  -2.360  1.00  0.00           H  
HETATM  117  H60 UNL     1      11.189   1.123  -2.378  1.00  0.00           H  
HETATM  118  H61 UNL     1      13.359   0.368  -1.544  1.00  0.00           H  
HETATM  119  H62 UNL     1      12.539   1.481  -0.442  1.00  0.00           H  
HETATM  120  H63 UNL     1      12.743  -0.282   1.222  1.00  0.00           H  
HETATM  121  H64 UNL     1      13.496  -1.282  -0.021  1.00  0.00           H  
HETATM  122  H65 UNL     1      11.347  -2.111  -0.818  1.00  0.00           H  
HETATM  123  H66 UNL     1      10.450  -2.956   1.449  1.00  0.00           H  
HETATM  124  H67 UNL     1      12.131  -3.259   0.971  1.00  0.00           H  
HETATM  125  H68 UNL     1      11.835  -1.987   2.182  1.00  0.00           H  
CONECT    1    2    2   58   59
CONECT    2    3   40
CONECT    3    4    5   60
CONECT    4   61
CONECT    5    6   38   62
CONECT    6    7
CONECT    7    8   35   36
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   35   67
CONECT   11   12   12   68
CONECT   12   13   69
CONECT   13   14   15   70
CONECT   14   71   72   73
CONECT   15   16   34   74
CONECT   16   17   75   76
CONECT   17   18   19   19
CONECT   18   77   78   79
CONECT   19   20   80
CONECT   20   21   32   34
CONECT   21   22
CONECT   22   23   30   81
CONECT   23   24   82   83
CONECT   24   25   26   27
CONECT   25   84   85   86
CONECT   26   87
CONECT   27   28   28   29
CONECT   29   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93
CONECT   33   94
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   99
CONECT   39   40
CONECT   40   41  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44  103  104
CONECT   44   45   46  105
CONECT   45  106  107  108
CONECT   46   47   57  109
CONECT   47   48  110  111
CONECT   48   49  112  113
CONECT   49   50  114  115
CONECT   50   51   55   57
CONECT   51   52
CONECT   52   53  116  117
CONECT   53   54  118  119
CONECT   54   55  120  121
CONECT   55   56  122
CONECT   56  123  124  125
END

HMDB0038517
     RDKit          3D
Dinophysistoxin 2
125131  0  0  0  0  0  0  0  0999 V2000
    4.1300    1.8109   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.2317   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    1.6424   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.7254   -2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    2.0634   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.4700    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.4971    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    1.9015    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    2.4970    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.7980   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.5172   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    0.6175   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6019   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -1.8718   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -0.5064    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -1.7111    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3110   -1.6378   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -2.7828   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8448   -0.4381   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346    0.6164   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4489    0.3394    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811    0.2005    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465   -0.6719    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9614   -0.9726    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9048    0.1836    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0289   -1.5898   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4815   -1.9859    1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8581   -3.1042    1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5664   -1.7389    3.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    1.5908    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914    2.2574   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    1.9996   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2945    2.9307    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    0.6836    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    1.5435   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.1169    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280   -0.0643    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    1.0292    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.6067    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.1589   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -0.2710   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -0.6645   -2.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -1.4199   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -1.5796    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -1.5561    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934   -0.8357    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    0.6406    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    1.2139    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310    0.2518    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.6265    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994    0.2013   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539    0.2515   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876    0.4607   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   -0.6273    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3612   -1.4900    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235   -2.4563    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -1.4160    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.5871   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    1.5682   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.7763   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    2.3948   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    2.9549   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.0267    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    2.6818    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    3.5936    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    2.2607    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.4638   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.4069   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.5789   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -0.5318   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -1.8579   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.7274   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -1.9728    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.5384    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -1.6388    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -2.6145    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -2.7139   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489   -3.7143   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4675   -2.8265   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4070   -0.2764   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7525   -0.3013   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5508   -0.1233    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923   -1.6207    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5514    1.0399    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8470   -0.1524    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196    0.4541   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1135   -1.8460   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3262   -1.2157    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2565    2.1972    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2996    1.6474   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5916    3.3618   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7660    1.9296   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    2.0722   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8911    3.2764    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5690   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.3135    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -0.3327    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.9997    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    1.5603    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.7022   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    0.6431   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.4100   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -1.7259   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -2.3258   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -2.6910    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -2.3843    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -1.8850    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.6472    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -1.0347    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788    1.0284   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    1.0122    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.4412    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278    2.1690    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0748    0.8440    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2005   -0.3482    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995   -0.6381   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    1.1233   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    0.3678   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5387    1.4810   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7431   -0.2823    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958   -1.2822   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -2.1114   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504   -2.9561    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311   -3.2586    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -1.9873    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dinophysistoxin-2	HMDB
DTX-2	HMDB
DTX2	HMDB
2-Hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoate	Generator
Dinophysistoxin 2	MeSH

Chemical Formula

C₄₄H₆₈O₁₃

Average Molecular Weight

805.0029

Monoisotopic Molecular Weight

804.465992262

IUPAC Name

2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

Traditional Name

2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1

InChI Identifier

InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+

InChI Key

BRFKTXCAUCYQBT-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Alpha-hydroxy acid
Hydroxy acid
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038517)

Source

Endogenous

Endogenous (HMDB: HMDB0038517)

Animal

Animal (HMDB: HMDB0038517)

Exogenous

Food

Food (HMDB: HMDB0038517)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Exogenous (HMDB: HMDB0038517)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038517)

Role

Biological role

Energy source (HMDB: HMDB0038517)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038517)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	128 - 130 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	2.85	ALOGPS
logP	5.25	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	210.73 m³·mol⁻¹	ChemAxon
Polarizability	88.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	269.314	30932474
DeepCCS	[M-H]-	267.489	30932474
DeepCCS	[M-2H]-	300.73	30932474
DeepCCS	[M+Na]+	274.925	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	271.5	32859911
AllCCS	[M+NH4]+	272.7	32859911
AllCCS	[M+Na]+	272.9	32859911
AllCCS	[M-H]-	286.0	32859911
AllCCS	[M+Na-2H]-	293.1	32859911
AllCCS	[M+HCOO]-	300.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dinophysistoxin 2	CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1	4535.7	Standard polar	33892256
Dinophysistoxin 2	CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1	4882.5	Standard non polar	33892256
Dinophysistoxin 2	CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1	5459.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 10V, Positive-QTOF	splash10-000i-5302016920-21ce3dc22deba7854c97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 20V, Positive-QTOF	splash10-00ku-7133286900-bf1f07ad7baf40185656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 40V, Positive-QTOF	splash10-0f6x-9311145100-c32875ac3a3b88372df8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 10V, Negative-QTOF	splash10-000i-9302111110-09d9fd7c4aae10e15506	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 20V, Negative-QTOF	splash10-000i-9218000600-ef0ab3d8496f21340834	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 40V, Negative-QTOF	splash10-0jdi-3935110100-2a7912d3ad329b0eb0b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 10V, Negative-QTOF	splash10-0udi-0000000390-9b7835256454ae9753f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 20V, Negative-QTOF	splash10-0udi-2000002790-6a88f6fa1a72731f9865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 40V, Negative-QTOF	splash10-0umj-9243705650-2a577549974c7360cea0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 10V, Positive-QTOF	splash10-0a4r-0000002980-51fe23d20a098119810d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 20V, Positive-QTOF	splash10-052r-0132315940-54eefbb4dd1e509894ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 2 40V, Positive-QTOF	splash10-00kk-8900005110-e4e5b1a4f8802759de14	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017897

KNApSAcK ID

Not Available

Chemspider ID

4941670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6437082

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dinophysistoxin 2 (HMDB0038517)

MOL for HMDB0038517 (Dinophysistoxin 2)

3D MOL for HMDB0038517 (Dinophysistoxin 2)

3D SDF for HMDB0038517 (Dinophysistoxin 2)

3D-SDF for HMDB0038517 (Dinophysistoxin 2)

PDB for HMDB0038517 (Dinophysistoxin 2)

3D PDB for HMDB0038517 (Dinophysistoxin 2)

SMILES for HMDB0038517 (Dinophysistoxin 2)

INCHI for HMDB0038517 (Dinophysistoxin 2)

Structure for HMDB0038517 (Dinophysistoxin 2)

3D Structure for HMDB0038517 (Dinophysistoxin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra