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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:43 UTC

Update Date

2022-03-07 02:52:53 UTC

HMDB ID

HMDB0031227

Secondary Accession Numbers

HMDB31227

Metabolite Identification

Common Name

Marshdimerin

Description

Marshdimerin belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Based on a literature review very few articles have been published on Marshdimerin.

Structure

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


  Mrv0541 05061305492D          

 56 61  0  0  0  0            999 V2000
   -1.9192    5.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    4.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    4.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  2  0  0  0  0
 18  2  2  0  0  0  0
 19  3  2  0  0  0  0
 20  4  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 34 27  1  0  0  0  0
 34 29  2  0  0  0  0
 35 28  1  0  0  0  0
 35 30  2  0  0  0  0
 36 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  2  0  0  0  0
 37 33  1  0  0  0  0
 38 30  1  0  0  0  0
 39 28  2  0  0  0  0
 40 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43  5  1  0  0  0  0
 43  6  1  0  0  0  0
 43 17  1  0  0  0  0
 43 31  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 18  1  0  0  0  0
 44 32  1  0  0  0  0
 45  9  1  0  0  0  0
 45 10  1  0  0  0  0
 45 19  1  0  0  0  0
 45 33  1  0  0  0  0
 46 11  1  0  0  0  0
 46 12  1  0  0  0  0
 46 20  1  0  0  0  0
 47 13  1  0  0  0  0
 47 14  1  0  0  0  0
 47 23  1  0  0  0  0
 48 15  1  0  0  0  0
 48 16  1  0  0  0  0
 48 24  1  0  0  0  0
 49 41  2  0  0  0  0
 50 42  2  0  0  0  0
 51 34  1  0  0  0  0
 51 40  1  0  0  0  0
 52 36  1  0  0  0  0
 52 41  1  0  0  0  0
 53 38  1  0  0  0  0
 53 42  1  0  0  0  0
 54 35  1  0  0  0  0
 54 46  1  0  0  0  0
 55 37  1  0  0  0  0
 55 47  1  0  0  0  0
 56 39  1  0  0  0  0
 56 48  1  0  0  0  0
M  END

HMDB0031227
     RDKit          3D
Marshdimerin
110115  0  0  0  0  0  0  0  0999 V2000
    6.8967   -3.0931   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -2.4194   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -0.9337   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.5487    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -0.5327   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.2817   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.2987   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -1.2370   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -1.2553   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.3651   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.4774   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.6920   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.8663    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.9749    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -0.8990    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.9858    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -2.0367    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.4040    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    0.2923    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    0.5520    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.2973    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.3353    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.5125    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    3.4763    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7066   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    4.0567   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    4.1175   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    4.4127   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    5.0328   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    6.2869   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    1.6408   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.4018   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1679    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -4.3291    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -5.4762    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -4.7659    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1936    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -3.0711   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.5604   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    1.4070    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    2.3425    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    3.1319    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    2.4726    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5041    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    3.3394    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    4.8982    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.3864    3.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    4.2396    4.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.5652    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.5870   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.2043   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.0789   -3.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -2.7881   -5.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -4.5136   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -3.0126   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.1594   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640   -2.5821   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -4.1572   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -2.9798   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.4371    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -1.2889    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.6445    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.5760    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -1.1100   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.5499   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.8001    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.0005    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -3.0539    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.7400    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -2.2584    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -0.5417    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    1.0496    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954    1.4877    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -0.1759    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    4.0555   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    5.1283   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    3.3888   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    5.0251   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    3.4945   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    4.9725   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    4.7073    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    6.6482   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    6.9763    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.8291   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -5.1924   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -6.3527    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -5.7875    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -3.8630    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -5.5557    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -5.1173    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -5.0717    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.9726   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.3689    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.1398    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.5547    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    5.1837    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    4.8651    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    5.6262    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    2.5876    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    5.0515    3.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    4.1230    5.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.6683    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.7042   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -3.1227   -5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -3.3600   -5.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -4.5797   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305492D          

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M  END
> <DATABASE_ID>
HMDB0031227

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

> <INCHI_KEY>
NBUQNPBZWAGFSQ-UHFFFAOYSA-N

> <FORMULA>
C48H54O8

> <MOLECULAR_WEIGHT>
758.9376

> <EXACT_MASS>
758.381868704

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3317624461675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.986906700333334

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.47295864831526

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
225.31450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031227
     RDKit          3D
Marshdimerin
110115  0  0  0  0  0  0  0  0999 V2000
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    7.9627   -0.5760    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -1.1100   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.5499   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.8001    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.0005    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -3.0539    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.7400    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -2.2584    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -0.5417    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    1.0496    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954    1.4877    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -0.1759    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    4.0555   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    5.1283   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    3.3888   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    5.0251   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    3.4945   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    4.9725   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    4.7073    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    6.6482   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    6.9763    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.8291   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -5.1924   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -6.3527    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -5.7875    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -3.8630    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -5.5557    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -5.1173    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -5.0717    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.9726   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.3689    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.1398    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.5547    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    5.1837    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    4.8651    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    5.6262    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    2.5876    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    5.0515    3.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    4.1230    5.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.6683    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.7042   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -3.1227   -5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -3.3600   -5.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -4.5797   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -4.7526   -3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -5.2109   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -3.6967   -4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -2.1635   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  3
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  3
 25 31  2  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 10 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  2  3
 43 49  2  0
 49 50  1  0
  9 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  2  0
 50  7  1  0
 56  8  1  0
 32 12  1  0
 50 39  2  0
 38 13  1  0
 32 21  2  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
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 17 66  1  0
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 31 84  1  0
 35 85  1  0
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 36 88  1  0
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 37 91  1  0
 38 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 49102  1  0
 53103  1  0
 53104  1  0
 53105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
 56110  1  0
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      -3.583  10.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.992   9.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.280  10.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.920   7.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.898  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.600   7.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.311   9.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.831   2.820   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.243   4.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.194   2.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.107   8.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.438   0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.486   9.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.346   3.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.853   2.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.382   6.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.871   4.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.888   6.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.094   8.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.425   7.283   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.364   4.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.919   7.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.901   5.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.937   9.388   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.600   8.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.456   8.428   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.883   4.034   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.461  10.853   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.443   9.068   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.407   5.498   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   43                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   45                                                            
CONECT   11   46                                                            
CONECT   12   46                                                            
CONECT   13   47                                                            
CONECT   14   47                                                            
CONECT   15   48                                                            
CONECT   16   48                                                            
CONECT   17    1   43                                                       
CONECT   18    2   44                                                       
CONECT   19    3   45                                                       
CONECT   20    4   46                                                       
CONECT   21   23   27                                                       
CONECT   22   24   28                                                       
CONECT   23   21   47                                                       
CONECT   24   22   48                                                       
CONECT   25   29   31                                                       
CONECT   26   30   32                                                       
CONECT   27   21   34   37                                                  
CONECT   28   22   35   39                                                  
CONECT   29   25   34   36                                                  
CONECT   30   26   35   38                                                  
CONECT   31   25   41   43                                                  
CONECT   32   26   42   44                                                  
CONECT   33   36   37   45                                                  
CONECT   34   27   29   51                                                  
CONECT   35   28   30   54                                                  
CONECT   36   29   33   52                                                  
CONECT   37   27   33   55                                                  
CONECT   38   30   40   53                                                  
CONECT   39   28   40   56                                                  
CONECT   40   38   39   51                                                  
CONECT   41   31   49   52                                                  
CONECT   42   32   50   53                                                  
CONECT   43    5    6   17   31                                             
CONECT   44    7    8   18   32                                             
CONECT   45    9   10   19   33                                             
CONECT   46   11   12   20   54                                             
CONECT   47   13   14   23   55                                             
CONECT   48   15   16   24   56                                             
CONECT   49   41                                                            
CONECT   50   42                                                            
CONECT   51   34   40                                                       
CONECT   52   36   41                                                       
CONECT   53   38   42                                                       
CONECT   54   35   46                                                       
CONECT   55   37   47                                                       
CONECT   56   39   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0031227
HETATM    1  C1  UNL     1       6.897  -3.093  -0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.761  -2.419  -0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.816  -0.934  -0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.779  -0.549   1.165  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.220  -0.533  -0.809  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.917  -0.282  -1.124  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.562  -0.299  -1.164  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.907  -1.237  -1.954  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.521  -1.255  -1.975  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.729  -0.365  -1.235  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.598  -0.477  -1.322  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.668  -0.692  -0.578  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.063  -1.866   0.013  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.215  -1.975   0.770  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.024  -0.899   0.966  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.251  -0.986   1.766  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.213  -2.037   1.269  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.839  -1.404   3.182  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.995   0.292   1.862  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.060   0.552   1.107  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.676   0.297   0.398  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.467   1.335   0.591  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.234   2.513   0.096  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.043   3.476   0.322  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.105   2.707  -0.674  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.868   4.057  -1.224  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.675   4.117  -2.130  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.089   4.413  -2.074  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.748   5.033  -0.128  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.180   6.287  -0.262  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.259   1.641  -0.892  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.523   0.402  -0.358  1.00  0.00           C  
HETATM   33  O5  UNL     1      -3.604  -3.168   1.361  1.00  0.00           O  
HETATM   34  C29 UNL     1      -2.838  -4.329   1.260  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.633  -5.476   0.656  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.508  -4.766   2.685  1.00  0.00           C  
HETATM   37  C32 UNL     1      -1.617  -4.194   0.454  1.00  0.00           C  
HETATM   38  C33 UNL     1      -1.271  -3.071  -0.110  1.00  0.00           C  
HETATM   39  C34 UNL     1       1.416   0.560  -0.464  1.00  0.00           C  
HETATM   40  O6  UNL     1       0.692   1.407   0.230  1.00  0.00           O  
HETATM   41  C35 UNL     1       1.232   2.342   0.999  1.00  0.00           C  
HETATM   42  O7  UNL     1       0.517   3.132   1.647  1.00  0.00           O  
HETATM   43  C36 UNL     1       2.600   2.473   1.108  1.00  0.00           C  
HETATM   44  C37 UNL     1       3.254   3.504   1.954  1.00  0.00           C  
HETATM   45  C38 UNL     1       4.759   3.339   1.843  1.00  0.00           C  
HETATM   46  C39 UNL     1       2.939   4.898   1.409  1.00  0.00           C  
HETATM   47  C40 UNL     1       2.895   3.386   3.372  1.00  0.00           C  
HETATM   48  C41 UNL     1       3.353   4.240   4.265  1.00  0.00           C  
HETATM   49  C42 UNL     1       3.354   1.565   0.366  1.00  0.00           C  
HETATM   50  C43 UNL     1       2.795   0.587  -0.435  1.00  0.00           C  
HETATM   51  O8  UNL     1       0.939  -2.204  -2.776  1.00  0.00           O  
HETATM   52  C44 UNL     1       1.561  -3.079  -3.646  1.00  0.00           C  
HETATM   53  C45 UNL     1       1.075  -2.788  -5.065  1.00  0.00           C  
HETATM   54  C46 UNL     1       1.185  -4.514  -3.263  1.00  0.00           C  
HETATM   55  C47 UNL     1       3.031  -3.013  -3.582  1.00  0.00           C  
HETATM   56  C48 UNL     1       3.644  -2.159  -2.798  1.00  0.00           C  
HETATM   57  H1  UNL     1       7.864  -2.582  -0.342  1.00  0.00           H  
HETATM   58  H2  UNL     1       6.896  -4.157  -0.344  1.00  0.00           H  
HETATM   59  H3  UNL     1       4.836  -2.980  -0.304  1.00  0.00           H  
HETATM   60  H4  UNL     1       6.239   0.437   1.363  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.414  -1.289   1.706  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.768  -0.645   1.598  1.00  0.00           H  
HETATM   63  H7  UNL     1       7.963  -0.576   0.010  1.00  0.00           H  
HETATM   64  H8  UNL     1       7.481  -1.110  -1.699  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.191   0.550  -1.120  1.00  0.00           H  
HETATM   66  H10 UNL     1      -7.202  -1.800   1.721  1.00  0.00           H  
HETATM   67  H11 UNL     1      -6.355  -2.000   0.170  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.952  -3.054   1.631  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.785  -1.740   3.202  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.441  -2.258   3.548  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.965  -0.542   3.869  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.675   1.050   2.566  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.595   1.488   1.186  1.00  0.00           H  
HETATM   74  H18 UNL     1      -7.414  -0.176   0.393  1.00  0.00           H  
HETATM   75  H19 UNL     1      -0.713   4.055  -1.592  1.00  0.00           H  
HETATM   76  H20 UNL     1      -1.690   5.128  -2.616  1.00  0.00           H  
HETATM   77  H21 UNL     1      -1.762   3.389  -2.955  1.00  0.00           H  
HETATM   78  H22 UNL     1      -3.802   5.025  -2.954  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.581   3.494  -2.478  1.00  0.00           H  
HETATM   80  H24 UNL     1      -4.837   4.973  -1.512  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.298   4.707   0.798  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.636   6.648  -1.174  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.071   6.976   0.577  1.00  0.00           H  
HETATM   84  H28 UNL     1      -1.382   1.829  -1.505  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.980  -5.192  -0.363  1.00  0.00           H  
HETATM   86  H30 UNL     1      -2.965  -6.353   0.537  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.464  -5.787   1.319  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.155  -3.863   3.213  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.742  -5.556   2.703  1.00  0.00           H  
HETATM   90  H34 UNL     1      -3.468  -5.117   3.120  1.00  0.00           H  
HETATM   91  H35 UNL     1      -0.952  -5.072   0.309  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.363  -2.973  -0.696  1.00  0.00           H  
HETATM   93  H37 UNL     1       5.099   2.369   2.232  1.00  0.00           H  
HETATM   94  H38 UNL     1       5.199   4.140   2.498  1.00  0.00           H  
HETATM   95  H39 UNL     1       5.126   3.555   0.825  1.00  0.00           H  
HETATM   96  H40 UNL     1       1.899   5.184   1.618  1.00  0.00           H  
HETATM   97  H41 UNL     1       3.189   4.865   0.329  1.00  0.00           H  
HETATM   98  H42 UNL     1       3.646   5.626   1.862  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.245   2.588   3.691  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.011   5.051   3.953  1.00  0.00           H  
HETATM  101  H45 UNL     1       3.068   4.123   5.302  1.00  0.00           H  
HETATM  102  H46 UNL     1       4.414   1.668   0.413  1.00  0.00           H  
HETATM  103  H47 UNL     1       0.892  -1.704  -5.119  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.853  -3.123  -5.781  1.00  0.00           H  
HETATM  105  H49 UNL     1       0.168  -3.360  -5.264  1.00  0.00           H  
HETATM  106  H50 UNL     1       1.021  -4.580  -2.169  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.285  -4.753  -3.860  1.00  0.00           H  
HETATM  108  H52 UNL     1       2.029  -5.211  -3.495  1.00  0.00           H  
HETATM  109  H53 UNL     1       3.637  -3.697  -4.207  1.00  0.00           H  
HETATM  110  H54 UNL     1       4.731  -2.163  -2.835  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   59
CONECT    3    4    5    6
CONECT    4   60   61   62
CONECT    5   63   64   65
CONECT    6    7
CONECT    7    8    8   50
CONECT    8    9   56
CONECT    9   10   10   51
CONECT   10   11   39
CONECT   11   12
CONECT   12   13   13   32
CONECT   13   14   38
CONECT   14   15   15   33
CONECT   15   16   21
CONECT   16   17   18   19
CONECT   17   66   67   68
CONECT   18   69   70   71
CONECT   19   20   20   72
CONECT   20   73   74
CONECT   21   22   32   32
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   31   31
CONECT   26   27   28   29
CONECT   27   75   76   77
CONECT   28   78   79   80
CONECT   29   30   30   81
CONECT   30   82   83
CONECT   31   32   84
CONECT   33   34
CONECT   34   35   36   37
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   38   38   91
CONECT   38   92
CONECT   39   40   50   50
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   49   49
CONECT   44   45   46   47
CONECT   45   93   94   95
CONECT   46   96   97   98
CONECT   47   48   48   99
CONECT   48  100  101
CONECT   49   50  102
CONECT   51   52
CONECT   52   53   54   55
CONECT   53  103  104  105
CONECT   54  106  107  108
CONECT   55   56   56  109
CONECT   56  110
END

HMDB0031227
     RDKit          3D
Marshdimerin
110115  0  0  0  0  0  0  0  0999 V2000
    6.8967   -3.0931   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -2.4194   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -0.9337   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.5487    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -0.5327   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.2817   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -0.2987   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -1.2370   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -1.2553   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.3651   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.4774   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.6920   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.8663    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.9749    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -0.8990    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -0.9858    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -2.0367    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.4040    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    0.2923    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    0.5520    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.2973    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.3353    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.5125    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    3.4763    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7066   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    4.0567   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    4.1175   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    4.4127   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    5.0328   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    6.2869   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    1.6408   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.4018   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1679    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -4.3291    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -5.4762    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -4.7659    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -4.1936    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -3.0711   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.5604   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    1.4070    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    2.3425    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    3.1319    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    2.4726    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    3.5041    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    3.3394    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    4.8982    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.3864    3.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    4.2396    4.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.5652    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.5870   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.2043   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.0789   -3.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -2.7881   -5.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -4.5136   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -3.0126   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.1594   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640   -2.5821   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -4.1572   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -2.9798   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.4371    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -1.2889    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.6445    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.5760    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -1.1100   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.5499   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -1.8001    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.0005    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -3.0539    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.7400    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -2.2584    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -0.5417    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    1.0496    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954    1.4877    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -0.1759    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    4.0555   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    5.1283   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    3.3888   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    5.0251   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    3.4945   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    4.9725   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    4.7073    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    6.6482   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    6.9763    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.8291   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -5.1924   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -6.3527    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -5.7875    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -3.8630    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -5.5557    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -5.1173    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -5.0717    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.9726   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.3689    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    4.1398    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    3.5547    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    5.1837    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    4.8651    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    5.6262    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    2.5876    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    5.0515    3.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    4.1230    5.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.6683    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.7042   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -3.1227   -5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -3.3600   -5.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -4.5797   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -4.7526   -3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -5.2109   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -3.6967   -4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -2.1635   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  3
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  3
 25 31  2  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₅₄O₈

Average Molecular Weight

758.9376

Monoisotopic Molecular Weight

758.381868704

IUPAC Name

10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

CAS Registry Number

192189-93-8

SMILES

CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C

InChI Identifier

InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

InChI Key

NBUQNPBZWAGFSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Diaryl ether
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031227)

Cellular substructure

Membrane (HMDB: HMDB0031227)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031227)

Source

Endogenous

Endogenous (HMDB: HMDB0031227)

Plant

Plant (HMDB: HMDB0031227)

Exogenous

Food

Food (HMDB: HMDB0031227)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.1e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.8e-05 g/L	ALOGPS
logP	7.82	ALOGPS
logP	10.99	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	225.31 m³·mol⁻¹	ChemAxon
Polarizability	84.33 Å³	ChemAxon
Number of Rings	6	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]+	269.429	30932474
DeepCCS	[M-H]-	267.532	30932474
DeepCCS	[M-2H]-	301.459	30932474
DeepCCS	[M+Na]+	275.615	30932474
AllCCS	[M+H]+	264.0	32859911
AllCCS	[M+H-H2O]+	263.1	32859911
AllCCS	[M+NH4]+	264.8	32859911
AllCCS	[M+Na]+	265.0	32859911
AllCCS	[M-H]-	248.5	32859911
AllCCS	[M+Na-2H]-	251.7	32859911
AllCCS	[M+HCOO]-	255.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 10V, Positive-QTOF	splash10-0a4l-1000002900-e21ab247ee7ac816e66d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 20V, Positive-QTOF	splash10-014l-5001006900-76d20ae2a2d3ca38237f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 40V, Positive-QTOF	splash10-014i-7019005500-573e14a3ccdc16653ce0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 10V, Negative-QTOF	splash10-0a4i-0000003900-33d13d21d00b16133212	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 20V, Negative-QTOF	splash10-0550-0005009700-ff8e6b68e2aa6cc5ce94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 40V, Negative-QTOF	splash10-01tj-1029000000-ad50afb4486c2b2bd670	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 10V, Negative-QTOF	splash10-0a4i-0000000900-b6e230d79e8f79da7ce1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 20V, Negative-QTOF	splash10-0bt9-0000002900-9ba65b2618a6481ad9c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 40V, Negative-QTOF	splash10-00xr-0000019100-7e5e1f0efba64081ccfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 10V, Positive-QTOF	splash10-004i-0000009000-ec2af7475aeb6b92d03d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 20V, Positive-QTOF	splash10-0400-0000009000-ebec41519e8132e6f354	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marshdimerin 40V, Positive-QTOF	splash10-022a-1000009100-3f122354a9e913449015	2021-09-22	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

FDB003251

KNApSAcK ID

C00058602

Chemspider ID

30776891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15336444

PDB ID

Not Available

ChEBI ID

172818

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825381

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 Marshdimerin (HMDB0031227)

MOL for HMDB0031227 (Marshdimerin)

3D MOL for HMDB0031227 (Marshdimerin)

3D SDF for HMDB0031227 (Marshdimerin)

3D-SDF for HMDB0031227 (Marshdimerin)

PDB for HMDB0031227 (Marshdimerin)

3D PDB for HMDB0031227 (Marshdimerin)

SMILES for HMDB0031227 (Marshdimerin)

INCHI for HMDB0031227 (Marshdimerin)

Structure for HMDB0031227 (Marshdimerin)

3D Structure for HMDB0031227 (Marshdimerin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra