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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:43 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031828

Secondary Accession Numbers

HMDB31828

Metabolite Identification

Common Name

Fumonisin FP3

Description

Fumonisin FP3, also known as fumonisin FP(3), belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Fumonisin FP3.

Structure

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


  Mrv0541 05061306092D          

 55 55  0  0  0  0            999 V2000
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    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
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    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
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  2  0  0  0  0
 31 15  1  0  0  0  0
 31 26  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 25  1  0  0  0  0
 37 32  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 16  2  0  0  0  0
 40 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  2  0  0  0  0
 45 33  1  0  0  0  0
 46 34  2  0  0  0  0
 47 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 36  2  0  0  0  0
 50 38  2  0  0  0  0
 51 38  1  0  0  0  0
 52 39  2  0  0  0  0
 53 39  1  0  0  0  0
 54 32  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  CHG  1  40   1
M  END

HMDB0031828
     RDKit          3D
Fumonisin FP3
117117  0  0  0  0  0  0  0  0999 V2000
   -8.9848   -1.4656    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3967   -1.5554    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -0.5464    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -0.7446    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    0.3243    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.2737    2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    0.2410    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.9775    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.9780   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -1.6779   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -3.2882   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -4.1112   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -5.4580   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -6.2984   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -7.4056   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -5.9760    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.3612   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -2.2405   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -3.8980   -4.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    1.4890    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.7624   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    0.8650   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.8085    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.2914   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.5977   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.7699   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    1.0370   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.2271   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.6599   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    0.5117    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    0.9818    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.2345    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.8413    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.2056    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    0.2755    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006    0.5232   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -1.1040    0.8305 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.3802   -1.7501    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -3.0907    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459   -3.7731    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.0953    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -3.7984   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   -1.7780    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.5722    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.5139    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    3.4681    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    4.5972    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    4.6127   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    4.8634   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    6.1539   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    6.9479   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    6.4679   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    3.3249   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.5694   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6332    2.9166    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5512   -2.2263    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -1.5919    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -0.4099    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2077   -1.2517    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672   -2.5725    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    0.4756    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.5888    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031   -0.5448    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.7641    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.3009    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -0.6172    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    0.3157    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.1544    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2402   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -3.8409    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -3.1516   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -4.2711   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -5.3979   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -5.9941   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -6.4978    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.4853   -4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.6873    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.7875   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.9079   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.1872   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.6636    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.1198    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.7275    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.3088   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.3918   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.9782   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.0913   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.0250   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    2.1022   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.8625   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.4556   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -0.0197   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    1.6993   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.1278    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.5435    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.0752    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.8235    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.8329    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.3080   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808    0.7960    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    2.7929    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.8644    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.8544   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -0.4348   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    1.2426   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727   -1.1897    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1536   -3.6238    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -4.8169    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   -4.2762   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128   -1.2476   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    4.4166    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47112  1  0
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 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
M  END


  Mrv0541 05061306092D          

 55 55  0  0  0  0            999 V2000
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  5  1  1  0  0  0  0
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 44 33  2  0  0  0  0
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 54 32  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
HMDB0031828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO15/c1-5-6-12-25(3)37(55-36(49)22-28(39(52)53)20-34(46)47)32(54-35(48)21-27(38(50)51)19-33(44)45)18-24(2)17-29(41)13-9-7-8-10-15-31(43)26(4)40-16-11-14-30(42)23-40/h11,14,16,23-29,31-32,37,41,43H,5-10,12-13,15,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1

> <INCHI_KEY>
SJFPAYWMTYRRGT-UHFFFAOYSA-O

> <FORMULA>
C39H62NO15

> <MOLECULAR_WEIGHT>
784.9073

> <EXACT_MASS>
784.411945319

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.04285027690328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,10-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.512994047861588

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.045774681880215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.458719423654735

> <JCHEM_PKA_STRONGEST_BASIC>
-1.138756876246

> <JCHEM_POLAR_SURFACE_AREA>
266.37

> <JCHEM_REFRACTIVITY>
196.19840000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,10-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031828
     RDKit          3D
Fumonisin FP3
117117  0  0  0  0  0  0  0  0999 V2000
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   -7.6915    0.4756    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.5888    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031   -0.5448    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.7641    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.3009    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -0.6172    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    0.3157    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.1544    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2402   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -3.8409    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -3.1516   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -4.2711   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -5.3979   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -5.9941   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -6.4978    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.4853   -4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.6873    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.7875   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.9079   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.1872   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.6636    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.1198    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.7275    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.3088   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.3918   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.9782   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.0913   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.0250   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    2.1022   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.8625   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.4556   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -0.0197   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    1.6993   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.1278    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.5435    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.0752    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.8235    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.8329    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.3080   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808    0.7960    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    2.7929    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.8644    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.8544   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -0.4348   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    1.2426   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727   -1.1897    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1536   -3.6238    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -4.8169    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   -4.2762   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128   -1.2476   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    4.4166    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    5.5219    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147    5.4162   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    4.0222   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    4.9183   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    7.3870   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    2.6470    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 48 53  1  0
 53 54  2  0
 53 55  1  0
 43 37  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 16 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 42109  1  0
 43110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
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      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+1
HETATM   41  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      24.006   9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.007   5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      26.674   3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.339   3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.005  10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.673  10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    1    6                                                       
CONECT    6    5   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   15                                                       
CONECT   11   14   16                                                       
CONECT   12    6   25                                                       
CONECT   13    9   29                                                       
CONECT   14   11   30                                                       
CONECT   15   10   31                                                       
CONECT   16   11   40                                                       
CONECT   17   24   29                                                       
CONECT   18   24   32                                                       
CONECT   19   27   33                                                       
CONECT   20   28   34                                                       
CONECT   21   27   35                                                       
CONECT   22   28   36                                                       
CONECT   23   30   40                                                       
CONECT   24    2   17   18                                                  
CONECT   25    3   12   37                                                  
CONECT   26    4   31   40                                                  
CONECT   27   19   21   38                                                  
CONECT   28   20   22   39                                                  
CONECT   29   13   17   41                                                  
CONECT   30   14   23   42                                                  
CONECT   31   15   26   43                                                  
CONECT   32   18   37   54                                                  
CONECT   33   19   44   45                                                  
CONECT   34   20   46   47                                                  
CONECT   35   21   48   54                                                  
CONECT   36   22   49   55                                                  
CONECT   37   25   32   55                                                  
CONECT   38   27   50   51                                                  
CONECT   39   28   52   53                                                  
CONECT   40   16   23   26                                                  
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   33                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   38                                                            
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   39                                                            
CONECT   54   32   35                                                       
CONECT   55   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0031828
HETATM    1  C1  UNL     1      -8.985  -1.466   0.765  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.397  -1.555   2.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.296  -0.546   2.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.158  -0.745   1.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.138   0.324   1.576  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.590   0.274   2.971  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.990   0.241   0.534  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.351  -0.977   0.610  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.485  -1.978  -0.348  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.249  -1.678  -1.313  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.822  -3.288  -0.295  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.048  -4.111  -1.522  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.388  -5.458  -1.470  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.868  -6.298  -0.360  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.292  -7.406  -0.087  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.938  -5.976   0.444  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.588  -3.361  -2.747  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.067  -2.241  -2.612  1.00  0.00           O  
HETATM   19  O6  UNL     1      -2.733  -3.898  -4.008  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.218   1.489   0.563  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.172   1.762  -0.414  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.981   0.865  -0.499  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.190   0.808   0.770  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.235   1.291  -1.717  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.011   0.598  -2.079  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.919  -0.770  -2.291  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.261   1.037  -1.362  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.456   0.227  -1.867  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.733   0.660  -1.208  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.769   0.512   0.275  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.083   0.982   0.860  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.277   0.235   0.340  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.495   0.841   1.014  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.503   2.206   0.640  1.00  0.00           O  
HETATM   35  C27 UNL     1       9.793   0.276   0.545  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.901   0.523  -0.955  1.00  0.00           C  
HETATM   37  N1  UNL     1      10.015  -1.104   0.831  1.00  0.00           N1+
HETATM   38  C29 UNL     1       9.380  -1.750   1.823  1.00  0.00           C  
HETATM   39  C30 UNL     1       9.638  -3.091   2.057  1.00  0.00           C  
HETATM   40  C31 UNL     1      10.546  -3.773   1.277  1.00  0.00           C  
HETATM   41  C32 UNL     1      11.189  -3.095   0.264  1.00  0.00           C  
HETATM   42  O9  UNL     1      12.100  -3.798  -0.510  1.00  0.00           O  
HETATM   43  C33 UNL     1      10.910  -1.778   0.063  1.00  0.00           C  
HETATM   44  O10 UNL     1      -4.171   2.572   0.460  1.00  0.00           O  
HETATM   45  C34 UNL     1      -4.378   3.514   1.418  1.00  0.00           C  
HETATM   46  O11 UNL     1      -3.713   3.468   2.480  1.00  0.00           O  
HETATM   47  C35 UNL     1      -5.381   4.597   1.231  1.00  0.00           C  
HETATM   48  C36 UNL     1      -5.850   4.613  -0.191  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.767   4.863  -1.198  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.079   6.154  -1.037  1.00  0.00           C  
HETATM   51  O12 UNL     1      -4.407   6.948  -0.155  1.00  0.00           O  
HETATM   52  O13 UNL     1      -3.052   6.468  -1.893  1.00  0.00           O  
HETATM   53  C39 UNL     1      -6.500   3.325  -0.545  1.00  0.00           C  
HETATM   54  O14 UNL     1      -6.034   2.569  -1.456  1.00  0.00           O  
HETATM   55  O15 UNL     1      -7.633   2.917   0.113  1.00  0.00           O  
HETATM   56  H1  UNL     1      -8.551  -2.226   0.091  1.00  0.00           H  
HETATM   57  H2  UNL     1     -10.090  -1.592   0.802  1.00  0.00           H  
HETATM   58  H3  UNL     1      -8.792  -0.410   0.407  1.00  0.00           H  
HETATM   59  H4  UNL     1      -9.208  -1.252   2.854  1.00  0.00           H  
HETATM   60  H5  UNL     1      -8.067  -2.573   2.399  1.00  0.00           H  
HETATM   61  H6  UNL     1      -7.691   0.476   2.157  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.966  -0.589   3.368  1.00  0.00           H  
HETATM   63  H8  UNL     1      -6.603  -0.545   0.317  1.00  0.00           H  
HETATM   64  H9  UNL     1      -5.779  -1.764   1.312  1.00  0.00           H  
HETATM   65  H10 UNL     1      -5.649   1.301   1.439  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.947  -0.617   3.551  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.481   0.316   2.987  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.932   1.154   3.562  1.00  0.00           H  
HETATM   69  H14 UNL     1      -4.585   0.240  -0.433  1.00  0.00           H  
HETATM   70  H15 UNL     1      -3.140  -3.841   0.585  1.00  0.00           H  
HETATM   71  H16 UNL     1      -1.721  -3.152  -0.192  1.00  0.00           H  
HETATM   72  H17 UNL     1      -4.138  -4.271  -1.655  1.00  0.00           H  
HETATM   73  H18 UNL     1      -1.282  -5.398  -1.517  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.681  -5.994  -2.418  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.235  -6.498   1.230  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.502  -4.485  -4.290  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.749   1.687   1.588  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.749   2.787  -0.157  1.00  0.00           H  
HETATM   79  H24 UNL     1      -2.522   1.908  -1.465  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.331  -0.187  -0.709  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.913   0.664   1.634  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.422  -0.120   0.806  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.351   1.727   1.025  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.968   1.309  -2.582  1.00  0.00           H  
HETATM   85  H30 UNL     1       0.034   2.392  -1.629  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.223   0.978  -3.165  1.00  0.00           H  
HETATM   87  H32 UNL     1       1.448  -1.091  -3.068  1.00  0.00           H  
HETATM   88  H33 UNL     1       2.204   1.025  -0.267  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.528   2.102  -1.634  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.262  -0.862  -1.785  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.553   0.456  -2.944  1.00  0.00           H  
HETATM   92  H37 UNL     1       5.534  -0.020  -1.625  1.00  0.00           H  
HETATM   93  H38 UNL     1       4.958   1.699  -1.543  1.00  0.00           H  
HETATM   94  H39 UNL     1       3.969   1.128   0.749  1.00  0.00           H  
HETATM   95  H40 UNL     1       4.638  -0.543   0.558  1.00  0.00           H  
HETATM   96  H41 UNL     1       6.226   2.075   0.697  1.00  0.00           H  
HETATM   97  H42 UNL     1       6.045   0.823   1.954  1.00  0.00           H  
HETATM   98  H43 UNL     1       7.133  -0.833   0.608  1.00  0.00           H  
HETATM   99  H44 UNL     1       7.376   0.308  -0.754  1.00  0.00           H  
HETATM  100  H45 UNL     1       8.381   0.796   2.113  1.00  0.00           H  
HETATM  101  H46 UNL     1       8.513   2.793   1.418  1.00  0.00           H  
HETATM  102  H47 UNL     1      10.601   0.864   1.037  1.00  0.00           H  
HETATM  103  H48 UNL     1      10.913   0.854  -1.193  1.00  0.00           H  
HETATM  104  H49 UNL     1       9.706  -0.435  -1.486  1.00  0.00           H  
HETATM  105  H50 UNL     1       9.130   1.243  -1.315  1.00  0.00           H  
HETATM  106  H51 UNL     1       8.673  -1.190   2.416  1.00  0.00           H  
HETATM  107  H52 UNL     1       9.154  -3.624   2.833  1.00  0.00           H  
HETATM  108  H53 UNL     1      10.728  -4.817   1.476  1.00  0.00           H  
HETATM  109  H54 UNL     1      11.829  -4.276  -1.337  1.00  0.00           H  
HETATM  110  H55 UNL     1      11.413  -1.248  -0.730  1.00  0.00           H  
HETATM  111  H56 UNL     1      -6.258   4.417   1.924  1.00  0.00           H  
HETATM  112  H57 UNL     1      -4.925   5.522   1.585  1.00  0.00           H  
HETATM  113  H58 UNL     1      -6.615   5.416  -0.335  1.00  0.00           H  
HETATM  114  H59 UNL     1      -4.058   4.022  -1.325  1.00  0.00           H  
HETATM  115  H60 UNL     1      -5.297   4.918  -2.195  1.00  0.00           H  
HETATM  116  H61 UNL     1      -2.670   7.387  -1.932  1.00  0.00           H  
HETATM  117  H62 UNL     1      -7.684   2.647   1.071  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6    7   65
CONECT    6   66   67   68
CONECT    7    8   20   69
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   70   71
CONECT   12   13   17   72
CONECT   13   14   73   74
CONECT   14   15   15   16
CONECT   16   75
CONECT   17   18   18   19
CONECT   19   76
CONECT   20   21   44   77
CONECT   21   22   78   79
CONECT   22   23   24   80
CONECT   23   81   82   83
CONECT   24   25   84   85
CONECT   25   26   27   86
CONECT   26   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34   35  100
CONECT   34  101
CONECT   35   36   37  102
CONECT   36  103  104  105
CONECT   37   38   38   43
CONECT   38   39  106
CONECT   39   40   40  107
CONECT   40   41  108
CONECT   41   42   43   43
CONECT   42  109
CONECT   43  110
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  111  112
CONECT   48   49   53  113
CONECT   49   50  114  115
CONECT   50   51   51   52
CONECT   52  116
CONECT   53   54   54   55
CONECT   55  117
END

HMDB0031828
     RDKit          3D
Fumonisin FP3
117117  0  0  0  0  0  0  0  0999 V2000
   -8.9848   -1.4656    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3967   -1.5554    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -0.5464    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -0.7446    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    0.3243    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.2737    2.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    0.2410    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.9775    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.9780   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -1.6779   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -3.2882   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -4.1112   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -5.4580   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -6.2984   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -7.4056   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -5.9760    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.3612   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -2.2405   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -3.8980   -4.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    1.4890    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.7624   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    0.8650   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.8085    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.2914   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.5977   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.7699   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    1.0370   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.2271   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.6599   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    0.5117    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    0.9818    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    0.2345    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.8413    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.2056    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    0.2755    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006    0.5232   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -1.1040    0.8305 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.3802   -1.7501    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -3.0907    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459   -3.7731    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.0953    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -3.7984   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   -1.7780    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.5722    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.5139    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    3.4681    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812    4.5972    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    4.6127   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    4.8634   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    6.1539   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    6.9479   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    6.4679   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    3.3249   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.5694   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6332    2.9166    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5512   -2.2263    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -1.5919    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -0.4099    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2077   -1.2517    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672   -2.5725    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    0.4756    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.5888    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031   -0.5448    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.7641    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.3009    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -0.6172    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    0.3157    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.1544    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    0.2402   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -3.8409    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -3.1516   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -4.2711   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -5.3979   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -5.9941   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -6.4978    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.4853   -4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    1.6873    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.7875   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.9079   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.1872   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.6636    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.1198    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    1.7275    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.3088   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.3918   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.9782   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.0913   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.0250   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    2.1022   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.8625   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.4556   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -0.0197   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    1.6993   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.1278    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.5435    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.0752    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.8235    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.8329    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.3080   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808    0.7960    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    2.7929    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.8644    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.8544   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -0.4348   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    1.2426   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727   -1.1897    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1536   -3.6238    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -4.8169    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   -4.2762   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128   -1.2476   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    4.4166    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    5.5219    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147    5.4162   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    4.0222   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    4.9183   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    7.3870   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    2.6470    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  5  7  1  0
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  7 20  1  0
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  1 56  1  0
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  2 59  1  0
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  5 65  1  0
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 38106  1  0
 39107  1  0
 40108  1  0
 42109  1  0
 43110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fumonisin FP(3)	HMDB
Fumonisin FP3	MeSH

Chemical Formula

C₃₉H₆₂NO₁₅

Average Molecular Weight

784.9073

Monoisotopic Molecular Weight

784.411945319

IUPAC Name

1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,10-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

Traditional Name

1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,10-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

CAS Registry Number

182063-60-1

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C39H61NO15/c1-5-6-12-25(3)37(55-36(49)22-28(39(52)53)20-34(46)47)32(54-35(48)21-27(38(50)51)19-33(44)45)18-24(2)17-29(41)13-9-7-8-10-15-31(43)26(4)40-16-11-14-30(42)23-40/h11,14,16,23-29,31-32,37,41,43H,5-10,12-13,15,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1

InChI Key

SJFPAYWMTYRRGT-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Hydroxypyridine
Pyridine
Pyridinium
Fatty acyl
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031828)
Cytoplasm (HMDB: HMDB0031828)

Source

Endogenous

Endogenous (HMDB: HMDB0031828)

Exogenous

Food

Food (HMDB: HMDB0031828)

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	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	0.46	ALOGPS
logP	0.51	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	266.37 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	196.2 m³·mol⁻¹	ChemAxon
Polarizability	83.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	281.867	31661259
DarkChem	[M-H]-	262.796	31661259
DeepCCS	[M+H]+	271.211	30932474
DeepCCS	[M-H]-	269.165	30932474
DeepCCS	[M-2H]-	302.403	30932474
DeepCCS	[M+Na]+	276.951	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	276.3	32859911
AllCCS	[M+Na]+	276.3	32859911
AllCCS	[M-H]-	271.3	32859911
AllCCS	[M+Na-2H]-	277.3	32859911
AllCCS	[M+HCOO]-	284.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fumonisin FP3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	7238.2	Standard polar	33892256
Fumonisin FP3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	4000.4	Standard non polar	33892256
Fumonisin FP3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	5107.4	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 - Fumonisin FP3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-3903036800-1779edbc2f6afb2c90e1	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP3 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	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 - Fumonisin FP3 10V, Positive-QTOF	splash10-001r-0000000900-df42cfa3e2b1fa8542e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 20V, Positive-QTOF	splash10-015i-1000000900-836e2e60b10ae7dd89b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 40V, Positive-QTOF	splash10-014l-8400002900-2b69062a62e950f3e7e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 10V, Negative-QTOF	splash10-001i-0000000900-b6bbe7719bf3caecda27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 20V, Negative-QTOF	splash10-001i-1000000900-bc4d608ec5f74444635e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 40V, Negative-QTOF	splash10-0a4r-9000000100-4bb645f15bf2cbf70156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 10V, Positive-QTOF	splash10-0002-0001001900-a2ee3a1226ab35baee68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 20V, Positive-QTOF	splash10-00dm-4333175900-91dd83aa62966b720163	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP3 40V, Positive-QTOF	splash10-00e9-4901502100-04b9d7db26ba93afa112	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008506

KNApSAcK ID

Not Available

Chemspider ID

8852164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10676816

PDB ID

Not Available

ChEBI ID

176319

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 Fumonisin FP3 (HMDB0031828)

MOL for HMDB0031828 (Fumonisin FP3)

3D MOL for HMDB0031828 (Fumonisin FP3)

3D SDF for HMDB0031828 (Fumonisin FP3)

3D-SDF for HMDB0031828 (Fumonisin FP3)

PDB for HMDB0031828 (Fumonisin FP3)

3D PDB for HMDB0031828 (Fumonisin FP3)

SMILES for HMDB0031828 (Fumonisin FP3)

INCHI for HMDB0031828 (Fumonisin FP3)

Structure for HMDB0031828 (Fumonisin FP3)

3D Structure for HMDB0031828 (Fumonisin FP3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra