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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:49 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030442

Secondary Accession Numbers

HMDB30442

Metabolite Identification

Common Name

Dinophysistoxin 1

Description

Dinophysistoxin 1, also known as DTX1, 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. Based on a literature review a significant number of articles have been published on Dinophysistoxin 1.

Structure

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

  Mrv0541 05061305142D          

 58 64  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
   15.2506   -0.6944    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
   12.4084   -0.9931    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
   11.4822    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5685    0.1629    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
   14.4107    0.4617    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
   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
   13.6570    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    1.4683    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
   14.4969   -0.3588    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
   12.3221   -0.1726    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
   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
   13.8295   -0.8437    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
   12.9896    0.3123    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
   12.9033    1.1328    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
    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
   13.0758   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  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 10  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29  9  1  0  0  0  0
 30  6  2  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  1  0  0  0  0
 33 22  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 13  1  0  0  0  0
 37 30  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 30  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 40 37  1  0  0  0  0
 42  7  1  0  0  0  0
 42 24  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
 45 23  1  0  0  0  0
 45 36  1  0  0  0  0
 46 33  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 41  2  0  0  0  0
 50 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 20  1  0  0  0  0
 52 44  1  0  0  0  0
 53 34  1  0  0  0  0
 53 39  1  0  0  0  0
 54 31  1  0  0  0  0
 54 43  1  0  0  0  0
 55 32  1  0  0  0  0
 55 45  1  0  0  0  0
 56 35  1  0  0  0  0
 56 45  1  0  0  0  0
 57 40  1  0  0  0  0
 57 43  1  0  0  0  0
 58 38  1  0  0  0  0
 58 44  1  0  0  0  0
M  END

HMDB0030442
     RDKit          3D
Dinophysistoxin 1
128134  0  0  0  0  0  0  0  0999 V2000
    4.0255   -1.9896    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.8716    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.0056   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.1392   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.2396   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.0106   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.7452   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.0526    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.2107    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.8503    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.7503   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -0.3061   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -0.2791   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -1.1594   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -0.6064   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -1.9605    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995   -2.7911    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0222   -4.2385    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2832   -2.2375    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456   -0.7698    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5249   -0.4927   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9718    0.7894   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6428    1.3495   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8704    0.6308   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9472    0.6084   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3818    1.4207   -3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6656   -0.7260   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8218   -0.9373   -3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3101   -1.7798   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8534    1.7527    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504    1.4037    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095   -0.0893    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4506   -0.4927    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2898   -0.3633   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.6669   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    2.1865    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    2.5016    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.2360    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.4233    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.4201    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    0.5416    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.7797    2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    0.4839    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    0.6225    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.5450    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790    0.4686   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902    0.5981    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -0.2020   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269    0.0962   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.4162   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    1.4867   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.8955   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5594   -1.5252   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3158   -2.4512   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7381   -2.3520   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.9878   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324    0.0569   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    1.4231   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -2.9861    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -1.9656    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -1.2078   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -2.9239   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.7237   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.9022    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.7297    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.1987    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.0836    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    1.8326    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.6584   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -1.2084   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    0.7590   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -2.1539   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -1.1916   -2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   -0.6571   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9505    0.1377    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -2.5339    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -1.9058    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9378   -4.6412    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9826   -4.7525   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -4.5239    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1985   -2.8504    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6782    0.8380    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8775    1.3369   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9393    2.4281   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9210   -0.3195   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8750    1.4943   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9188    0.6710   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2285    2.3735   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8816   -2.0053   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3421    2.7614    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0830    1.8400   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0442    1.8475    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3682    1.8934    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4349   -0.4502    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5922   -1.4815    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.5676    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.7684   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.8328   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    3.3274    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    0.8929    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    0.5585    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.2243    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    2.4825    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305142D          

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M  END
> <DATABASE_ID>
HMDB0030442

> <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)C1OC2(CCC1C)OCCCC2C

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+

> <INCHI_KEY>
CLBIEZBAENPDFY-ZHACJKMWSA-N

> <FORMULA>
C45H70O13

> <MOLECULAR_WEIGHT>
819.0295

> <EXACT_MASS>
818.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
90.26797805247213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
5.6140697186666655

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.93048261345201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7619459573572773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918792445046

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
215.197

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030442
     RDKit          3D
Dinophysistoxin 1
128134  0  0  0  0  0  0  0  0999 V2000
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   12.0878    2.1818   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      28.468  -1.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.383  -3.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.162  -1.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.077  -4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.149  -9.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.433   1.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.595   0.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.389 -12.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.159 -11.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.689 -10.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.459 -11.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.900   0.862   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      20.069 -12.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.475 -11.322   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.493   1.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.679   2.741   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      27.061  -0.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.976  -3.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.001  -0.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.238  -5.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.699 -11.466   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.459  -8.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.891  -5.543   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      25.815  -1.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.645  -6.448   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.153  -8.259   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.609  -7.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.149  -7.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.069 -10.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.247   0.583   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.769 -10.132   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      26.298  -6.170   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.769 -12.799   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.586  -6.101   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.839  -8.798   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.839  -6.131   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.149  -5.925   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.086   2.115   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.806  -7.980   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.604 -10.220   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.999  -8.798   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
HETATM   58  O   UNK     0      24.408  -0.949   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   30                                                            
CONECT    7   42                                                            
CONECT    8    9   20                                                       
CONECT    9    8   29                                                       
CONECT   10   11   26                                                       
CONECT   11   10   31                                                       
CONECT   12   13   32                                                       
CONECT   13   12   36                                                       
CONECT   14   19   27                                                       
CONECT   15   17   31                                                       
CONECT   16   18   34                                                       
CONECT   17   15   43                                                       
CONECT   18   16   43                                                       
CONECT   19   14   44                                                       
CONECT   20    8   52                                                       
CONECT   21   25   35                                                       
CONECT   22   28   33                                                       
CONECT   23   25   45                                                       
CONECT   24   32   42                                                       
CONECT   25    1   21   23                                                  
CONECT   26    2   10   35                                                  
CONECT   27    3   14   38                                                  
CONECT   28    4   22   38                                                  
CONECT   29    5    9   44                                                  
CONECT   30    6   37   39                                                  
CONECT   31   11   15   54                                                  
CONECT   32   12   24   55                                                  
CONECT   33   22   39   46                                                  
CONECT   34   16   40   53                                                  
CONECT   35   21   26   56                                                  
CONECT   36   13   45   47                                                  
CONECT   37   30   40   48                                                  
CONECT   38   27   28   58                                                  
CONECT   39   30   33   53                                                  
CONECT   40   34   37   57                                                  
CONECT   41   42   49   50                                                  
CONECT   42    7   24   41   51                                             
CONECT   43   17   18   54   57                                             
CONECT   44   19   29   52   58                                             
CONECT   45   23   36   55   56                                             
CONECT   46   33                                                            
CONECT   47   36                                                            
CONECT   48   37                                                            
CONECT   49   41                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   20   44                                                       
CONECT   53   34   39                                                       
CONECT   54   31   43                                                       
CONECT   55   32   45                                                       
CONECT   56   35   45                                                       
CONECT   57   40   43                                                       
CONECT   58   38   44                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0030442
HETATM    1  C1  UNL     1       4.026  -1.990   1.542  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.620  -0.872   0.943  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.752  -1.006  -0.266  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.931  -2.139  -0.186  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.924   0.240  -0.514  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.609  -0.011  -0.776  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.323   0.745  -0.124  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.643   0.053   1.188  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.146  -0.211   1.057  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.497   0.850   0.035  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.855   0.750  -0.492  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.628  -0.306  -0.480  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.000  -0.279  -1.052  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.119  -1.159  -2.268  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.059  -0.606  -0.019  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.882  -1.960   0.579  1.00  0.00           C  
HETATM   17  C15 UNL     1      -8.100  -2.791   0.635  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.022  -4.238   0.876  1.00  0.00           C  
HETATM   19  C17 UNL     1      -9.283  -2.238   0.466  1.00  0.00           C  
HETATM   20  C18 UNL     1      -9.346  -0.770   0.222  1.00  0.00           C  
HETATM   21  O3  UNL     1     -10.525  -0.493  -0.438  1.00  0.00           O  
HETATM   22  C19 UNL     1     -10.972   0.789  -0.308  1.00  0.00           C  
HETATM   23  C20 UNL     1     -11.643   1.349  -1.526  1.00  0.00           C  
HETATM   24  C21 UNL     1     -12.870   0.631  -1.992  1.00  0.00           C  
HETATM   25  C22 UNL     1     -13.947   0.608  -0.920  1.00  0.00           C  
HETATM   26  O4  UNL     1     -13.382   1.421  -3.071  1.00  0.00           O  
HETATM   27  C23 UNL     1     -12.666  -0.726  -2.513  1.00  0.00           C  
HETATM   28  O5  UNL     1     -12.822  -0.937  -3.758  1.00  0.00           O  
HETATM   29  O6  UNL     1     -12.310  -1.780  -1.681  1.00  0.00           O  
HETATM   30  C24 UNL     1      -9.853   1.753   0.070  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.350   1.404   1.433  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.309  -0.089   1.573  1.00  0.00           C  
HETATM   33  O7  UNL     1     -10.451  -0.493   2.271  1.00  0.00           O  
HETATM   34  O8  UNL     1      -8.290  -0.363  -0.593  1.00  0.00           O  
HETATM   35  O9  UNL     1      -1.505   0.667  -0.901  1.00  0.00           O  
HETATM   36  C27 UNL     1      -0.006   2.186   0.042  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.454   2.502   0.223  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.161   1.236   0.597  1.00  0.00           C  
HETATM   39  O10 UNL     1       3.561   1.423   0.653  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.039   0.420   1.492  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.494   0.542   1.787  1.00  0.00           C  
HETATM   42  O11 UNL     1       5.703   1.780   2.410  1.00  0.00           O  
HETATM   43  C32 UNL     1       6.381   0.484   0.580  1.00  0.00           C  
HETATM   44  C33 UNL     1       7.810   0.623   1.062  1.00  0.00           C  
HETATM   45  C34 UNL     1       8.082  -0.545   2.018  1.00  0.00           C  
HETATM   46  C35 UNL     1       8.779   0.469  -0.091  1.00  0.00           C  
HETATM   47  O12 UNL     1      10.090   0.598   0.362  1.00  0.00           O  
HETATM   48  C36 UNL     1      10.887  -0.202  -0.477  1.00  0.00           C  
HETATM   49  C37 UNL     1      10.527   0.096  -1.895  1.00  0.00           C  
HETATM   50  C38 UNL     1       9.808   1.416  -2.073  1.00  0.00           C  
HETATM   51  C39 UNL     1       8.576   1.487  -1.173  1.00  0.00           C  
HETATM   52  C40 UNL     1       8.463   2.896  -0.642  1.00  0.00           C  
HETATM   53  O13 UNL     1      10.559  -1.525  -0.149  1.00  0.00           O  
HETATM   54  C41 UNL     1      11.316  -2.451  -0.839  1.00  0.00           C  
HETATM   55  C42 UNL     1      12.738  -2.352  -0.279  1.00  0.00           C  
HETATM   56  C43 UNL     1      13.251  -0.988  -0.691  1.00  0.00           C  
HETATM   57  C44 UNL     1      12.332   0.057  -0.149  1.00  0.00           C  
HETATM   58  C45 UNL     1      12.753   1.423  -0.598  1.00  0.00           C  
HETATM   59  H1  UNL     1       3.755  -2.986   1.193  1.00  0.00           H  
HETATM   60  H2  UNL     1       4.658  -1.966   2.426  1.00  0.00           H  
HETATM   61  H3  UNL     1       3.463  -1.208  -1.117  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.492  -2.924  -0.407  1.00  0.00           H  
HETATM   63  H5  UNL     1       2.353   0.724  -1.441  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.116  -0.902   1.304  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.540   0.730   2.061  1.00  0.00           H  
HETATM   66  H8  UNL     1      -2.310  -1.199   0.574  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.674  -0.084   2.003  1.00  0.00           H  
HETATM   68  H10 UNL     1      -2.363   1.833   0.529  1.00  0.00           H  
HETATM   69  H11 UNL     1      -4.286   1.658  -0.951  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.250  -1.208  -0.044  1.00  0.00           H  
HETATM   71  H13 UNL     1      -6.200   0.759  -1.384  1.00  0.00           H  
HETATM   72  H14 UNL     1      -5.674  -2.154  -2.115  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.166  -1.192  -2.575  1.00  0.00           H  
HETATM   74  H16 UNL     1      -5.535  -0.657  -3.092  1.00  0.00           H  
HETATM   75  H17 UNL     1      -6.951   0.138   0.810  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.066  -2.534   0.062  1.00  0.00           H  
HETATM   77  H19 UNL     1      -6.508  -1.906   1.647  1.00  0.00           H  
HETATM   78  H20 UNL     1      -8.938  -4.641   1.380  1.00  0.00           H  
HETATM   79  H21 UNL     1      -7.983  -4.753  -0.124  1.00  0.00           H  
HETATM   80  H22 UNL     1      -7.114  -4.524   1.439  1.00  0.00           H  
HETATM   81  H23 UNL     1     -10.199  -2.850   0.507  1.00  0.00           H  
HETATM   82  H24 UNL     1     -11.678   0.838   0.578  1.00  0.00           H  
HETATM   83  H25 UNL     1     -10.877   1.337  -2.361  1.00  0.00           H  
HETATM   84  H26 UNL     1     -11.939   2.428  -1.369  1.00  0.00           H  
HETATM   85  H27 UNL     1     -13.921  -0.320  -0.318  1.00  0.00           H  
HETATM   86  H28 UNL     1     -13.875   1.494  -0.249  1.00  0.00           H  
HETATM   87  H29 UNL     1     -14.919   0.671  -1.420  1.00  0.00           H  
HETATM   88  H30 UNL     1     -13.229   2.373  -2.841  1.00  0.00           H  
HETATM   89  H31 UNL     1     -12.882  -2.005  -0.878  1.00  0.00           H  
HETATM   90  H32 UNL     1     -10.342   2.761   0.142  1.00  0.00           H  
HETATM   91  H33 UNL     1      -9.083   1.840  -0.696  1.00  0.00           H  
HETATM   92  H34 UNL     1     -10.044   1.848   2.200  1.00  0.00           H  
HETATM   93  H35 UNL     1      -8.368   1.893   1.625  1.00  0.00           H  
HETATM   94  H36 UNL     1      -8.435  -0.450   2.155  1.00  0.00           H  
HETATM   95  H37 UNL     1     -10.592  -1.481   2.216  1.00  0.00           H  
HETATM   96  H38 UNL     1      -0.517   2.568   0.970  1.00  0.00           H  
HETATM   97  H39 UNL     1      -0.437   2.768  -0.798  1.00  0.00           H  
HETATM   98  H40 UNL     1       1.846   2.833  -0.775  1.00  0.00           H  
HETATM   99  H41 UNL     1       1.639   3.327   0.923  1.00  0.00           H  
HETATM  100  H42 UNL     1       1.848   0.893   1.581  1.00  0.00           H  
HETATM  101  H43 UNL     1       3.498   0.558   2.465  1.00  0.00           H  
HETATM  102  H44 UNL     1       5.750  -0.224   2.548  1.00  0.00           H  
HETATM  103  H45 UNL     1       5.129   2.483   1.982  1.00  0.00           H  
HETATM  104  H46 UNL     1       6.233  -0.408  -0.034  1.00  0.00           H  
HETATM  105  H47 UNL     1       6.155   1.406  -0.026  1.00  0.00           H  
HETATM  106  H48 UNL     1       7.949   1.549   1.618  1.00  0.00           H  
HETATM  107  H49 UNL     1       7.761  -1.504   1.604  1.00  0.00           H  
HETATM  108  H50 UNL     1       9.208  -0.598   2.086  1.00  0.00           H  
HETATM  109  H51 UNL     1       7.733  -0.331   3.037  1.00  0.00           H  
HETATM  110  H52 UNL     1       8.637  -0.534  -0.538  1.00  0.00           H  
HETATM  111  H53 UNL     1       9.853  -0.694  -2.326  1.00  0.00           H  
HETATM  112  H54 UNL     1      11.451   0.164  -2.522  1.00  0.00           H  
HETATM  113  H55 UNL     1      10.469   2.278  -1.940  1.00  0.00           H  
HETATM  114  H56 UNL     1       9.450   1.437  -3.136  1.00  0.00           H  
HETATM  115  H57 UNL     1       7.680   1.184  -1.754  1.00  0.00           H  
HETATM  116  H58 UNL     1       9.117   3.565  -1.225  1.00  0.00           H  
HETATM  117  H59 UNL     1       8.807   2.962   0.413  1.00  0.00           H  
HETATM  118  H60 UNL     1       7.422   3.306  -0.758  1.00  0.00           H  
HETATM  119  H61 UNL     1      10.882  -3.443  -0.659  1.00  0.00           H  
HETATM  120  H62 UNL     1      11.335  -2.272  -1.934  1.00  0.00           H  
HETATM  121  H63 UNL     1      13.314  -3.182  -0.687  1.00  0.00           H  
HETATM  122  H64 UNL     1      12.630  -2.390   0.832  1.00  0.00           H  
HETATM  123  H65 UNL     1      14.251  -0.878  -0.207  1.00  0.00           H  
HETATM  124  H66 UNL     1      13.327  -0.973  -1.796  1.00  0.00           H  
HETATM  125  H67 UNL     1      12.419   0.036   0.962  1.00  0.00           H  
HETATM  126  H68 UNL     1      12.808   1.537  -1.695  1.00  0.00           H  
HETATM  127  H69 UNL     1      13.775   1.637  -0.168  1.00  0.00           H  
HETATM  128  H70 UNL     1      12.088   2.182  -0.170  1.00  0.00           H  
CONECT    1    2    2   59   60
CONECT    2    3   40
CONECT    3    4    5   61
CONECT    4   62
CONECT    5    6   38   63
CONECT    6    7
CONECT    7    8   35   36
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   35   68
CONECT   11   12   12   69
CONECT   12   13   70
CONECT   13   14   15   71
CONECT   14   72   73   74
CONECT   15   16   34   75
CONECT   16   17   76   77
CONECT   17   18   19   19
CONECT   18   78   79   80
CONECT   19   20   81
CONECT   20   21   32   34
CONECT   21   22
CONECT   22   23   30   82
CONECT   23   24   83   84
CONECT   24   25   26   27
CONECT   25   85   86   87
CONECT   26   88
CONECT   27   28   28   29
CONECT   29   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94
CONECT   33   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100
CONECT   39   40
CONECT   40   41  101
CONECT   41   42   43  102
CONECT   42  103
CONECT   43   44  104  105
CONECT   44   45   46  106
CONECT   45  107  108  109
CONECT   46   47   51  110
CONECT   47   48
CONECT   48   49   53   57
CONECT   49   50  111  112
CONECT   50   51  113  114
CONECT   51   52  115
CONECT   52  116  117  118
CONECT   53   54
CONECT   54   55  119  120
CONECT   55   56  121  122
CONECT   56   57  123  124
CONECT   57   58  125
CONECT   58  126  127  128
END

HMDB0030442
     RDKit          3D
Dinophysistoxin 1
128134  0  0  0  0  0  0  0  0999 V2000
    4.0255   -1.9896    1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.8716    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.0056   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.1392   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.2396   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.0106   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.7452   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.0526    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.2107    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.8503    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.7503   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -0.3061   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -0.2791   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -1.1594   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -0.6064   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -1.9605    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995   -2.7911    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0222   -4.2385    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2832   -2.2375    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456   -0.7698    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5249   -0.4927   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9718    0.7894   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6428    1.3495   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8704    0.6308   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9472    0.6084   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3818    1.4207   -3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6656   -0.7260   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8218   -0.9373   -3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3101   -1.7798   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8534    1.7527    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504    1.4037    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095   -0.0893    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4506   -0.4927    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2898   -0.3633   -0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.6669   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    2.1865    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    2.5016    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.2360    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.4233    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.4201    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    0.5416    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    1.7797    2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    0.4839    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    0.6225    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -0.5450    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790    0.4686   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902    0.5981    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -0.2020   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269    0.0962   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    1.4162   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    1.4867   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.8955   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5594   -1.5252   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3158   -2.4512   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7381   -2.3520   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.9878   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3324    0.0569   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    1.4231   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -2.9861    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -1.9656    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -1.2078   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -2.9239   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.7237   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4513    0.1643   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4686    2.2776   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499    1.4365   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804    1.1836   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    3.5647   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    2.9625    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    3.3063   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824   -3.4434   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -2.2720   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3141   -3.1817   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6298   -2.3897    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2512   -0.8779   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268   -0.9729   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194    0.0363    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    1.5374   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    1.6375   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878    2.1818   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
35-Methyl-okadaic acid	HMDB
35-Methylokadaic acid	HMDB
9,10-Deepithio-9,10-didehydro-35-methyl-acanthifolicin	HMDB
Dinophysistoxin-1	HMDB
DTX1	HMDB
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoate	HMDB
35S-Methylokadaic acid	HMDB
DTX-1 Protein, dinophysis	HMDB
Dinophytoxin-1	HMDB
Dinophysistoxin 1	MeSH

Chemical Formula

C₄₅H₇₀O₁₃

Average Molecular Weight

819.0295

Monoisotopic Molecular Weight

818.481642326

IUPAC Name

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

Traditional Name

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

CAS Registry Number

81720-10-7

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)C1OC2(CCC1C)OCCCC2C

InChI Identifier

InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+

InChI Key

CLBIEZBAENPDFY-ZHACJKMWSA-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

Membrane (HMDB: HMDB0030442)
Cell membrane (HMDB: HMDB0030442)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030442)

Source

Endogenous

Endogenous (HMDB: HMDB0030442)

Animal

Animal (HMDB: HMDB0030442)

Exogenous

Food

Food (HMDB: HMDB0030442)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Exogenous (HMDB: HMDB0030442)

Process

Not Available

Role

Indirect biological role

Marine biotoxin (HMDB: HMDB0030442)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134 °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	0.0038 g/L	ALOGPS
logP	3.03	ALOGPS
logP	5.61	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	215.2 m³·mol⁻¹	ChemAxon
Polarizability	90.27 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]+	273.066	30932474
DeepCCS	[M-H]-	271.241	30932474
DeepCCS	[M-2H]-	304.524	30932474
DeepCCS	[M+Na]+	278.672	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	274.6	32859911
AllCCS	[M+Na]+	274.7	32859911
AllCCS	[M-H]-	287.0	32859911
AllCCS	[M+Na-2H]-	294.3	32859911
AllCCS	[M+HCOO]-	302.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dinophysistoxin 1	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)C1OC2(CCC1C)OCCCC2C	4589.6	Standard polar	33892256
Dinophysistoxin 1	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)C1OC2(CCC1C)OCCCC2C	4867.6	Standard non polar	33892256
Dinophysistoxin 1	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)C1OC2(CCC1C)OCCCC2C	5467.2	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 1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinophysistoxin 1 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 1 10V, Positive-QTOF	splash10-0uy3-8403014970-3900c8eff5e7d68473e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 20V, Positive-QTOF	splash10-0006-9102056420-f8b6f3bd4a7ce9858ed6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 40V, Positive-QTOF	splash10-05to-9311041200-93c2ee6c4d0dc6960f63	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 10V, Negative-QTOF	splash10-000i-9302110210-8b03578ad1101dc635a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 20V, Negative-QTOF	splash10-000i-9218000500-6c987843e2b608dcd74a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 40V, Negative-QTOF	splash10-046r-3936100100-0bdd11665939edd796ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 10V, Positive-QTOF	splash10-0uxr-0000000290-b02747f80efb3804727d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 20V, Positive-QTOF	splash10-0v00-1421212190-77c7a82d2a9123cfa456	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 40V, Positive-QTOF	splash10-014i-8155974060-7c6f0b7a7dcb2285d2a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 10V, Negative-QTOF	splash10-014i-0000000390-5e7e234b5a4144768d0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 20V, Negative-QTOF	splash10-014i-2000010790-74dab7af892ec43f8adc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinophysistoxin 1 40V, Negative-QTOF	splash10-0ar1-2394501450-03a03c3e03f7a68fffb7	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB002306

KNApSAcK ID

C00044717

Chemspider ID

4941648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6437058

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 1 (HMDB0030442)

MOL for HMDB0030442 (Dinophysistoxin 1)

3D MOL for HMDB0030442 (Dinophysistoxin 1)

3D SDF for HMDB0030442 (Dinophysistoxin 1)

3D-SDF for HMDB0030442 (Dinophysistoxin 1)

PDB for HMDB0030442 (Dinophysistoxin 1)

3D PDB for HMDB0030442 (Dinophysistoxin 1)

SMILES for HMDB0030442 (Dinophysistoxin 1)

INCHI for HMDB0030442 (Dinophysistoxin 1)

Structure for HMDB0030442 (Dinophysistoxin 1)

3D Structure for HMDB0030442 (Dinophysistoxin 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra