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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:58 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034713

Secondary Accession Numbers

HMDB34713

Metabolite Identification

Common Name

Fumonisin A1

Description

Fumonisin A1 belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. Based on a literature review very few articles have been published on Fumonisin A1.

Structure

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


  Mrv0541 05061308012D          

 53 52  0  0  0  0            999 V2000
   13.9658   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 10  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 21  1  0  0  0  0
 34 29  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 23  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 33  2  0  0  0  0
 48 35  2  0  0  0  0
 49 35  1  0  0  0  0
 50 36  2  0  0  0  0
 51 36  1  0  0  0  0
 52 29  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 53 34  1  0  0  0  0
M  END

HMDB0034713
     RDKit          3D
Fumonisin A1
114113  0  0  0  0  0  0  0  0999 V2000
   -3.2007    3.1587    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    2.1502    3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.7704    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.2094    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    0.0558    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -0.8466    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.2885    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.8310    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.7274   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.4605   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.9058   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.7582   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    4.3104   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    5.1722   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    4.7273    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    6.5054   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    2.9562   -3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.7866   -3.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    3.4867   -4.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.5877    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.9292   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.0648   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.6683   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.0386    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.1839    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.7186    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.0140    2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    0.7369    2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    2.1341    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    2.5172    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    1.9828    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    0.6295    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    2.6526   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    2.4880   -2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    3.2192   -3.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.0513   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0508   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    0.6535   -2.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948   -0.5482   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -0.8967   -3.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.4895   -3.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -2.6329    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -3.5966    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -3.6339    2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -4.6029    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -5.5779    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -6.5318    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -7.3131    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -7.3389   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157   -8.1395   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -4.8629    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -5.1882    3.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -3.8957    3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    3.1021    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    3.0619    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    4.1790    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2419    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.4716    4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.7943    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.1337    3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -0.8264    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.7962    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.0537    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.5054    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -1.5003    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -0.2709    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.2727   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.5623   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    3.5497   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    4.5835   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    4.8825   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.5083   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    7.0744   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    3.0719   -5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.6672    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.0109   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.9855   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.0246   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.5760   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -2.0197   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.9566   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.0714    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.6464    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.8418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.5926    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    0.4908    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.0573    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    0.7362    3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.1266    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    2.5955    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    2.7139    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.4125    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    3.6522    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.3687    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.2993   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    3.7575   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    2.3234   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    2.8850   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    3.3787   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    0.3464   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.0148   -4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.5388   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.6003   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -0.3738   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216   -0.5971   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -2.0005   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -2.4283   -3.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -4.0600    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -5.1518   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.1176    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -5.8780    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308012D          

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 44 31  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034713

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)

> <INCHI_KEY>
ADACAMXIRQREOB-UHFFFAOYSA-N

> <FORMULA>
C36H61NO16

> <MOLECULAR_WEIGHT>
763.8666

> <EXACT_MASS>
763.399034909

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
80.1102630706368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
1.4824356467762403

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7954344076777624

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3206997598732726

> <JCHEM_PKA_STRONGEST_BASIC>
4.2464789800242055

> <JCHEM_POLAR_SURFACE_AREA>
295.08000000000004

> <JCHEM_REFRACTIVITY>
185.67120000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034713
     RDKit          3D
Fumonisin A1
114113  0  0  0  0  0  0  0  0999 V2000
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   -1.0339    3.5497   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    4.5835   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    4.8825   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.5083   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    7.0744   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    3.0719   -5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.6672    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.0109   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.9855   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.0246   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.5760   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -2.0197   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.9566   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.0714    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.6464    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.8418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.5926    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    0.4908    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.0573    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    0.7362    3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.1266    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    2.5955    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    2.7139    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.4125    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    3.6522    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.3687    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.2993   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    3.7575   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    2.3234   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    2.8850   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    3.3787   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    0.3464   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.0148   -4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.5388   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.6003   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -0.3738   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216   -0.5971   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -2.0005   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -2.4283   -3.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -4.0600    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -5.1518   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.1176    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -5.8780    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -7.1480    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163   -9.0396    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -3.8700    4.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      26.069  -9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.403  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.738 -10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.066  -5.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.065  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.403 -10.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.737  -9.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.071 -10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.405  -5.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.073  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.738  -5.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.404  -9.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.399  -7.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.072  -4.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.739  -8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.739  -4.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.406  -8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.404  -4.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.072  -3.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.739  -9.542   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.733  -8.002   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      11.399  -5.692   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.736  -5.692   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.067  -9.542   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.400  -9.542   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.739  -3.382   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      38.073  -5.692   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      40.740  -7.232   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      39.406  -9.542   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.404  -3.382   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      34.072  -9.542   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      32.738  -2.612   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      35.405  -2.612   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      38.073 -10.312   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      35.405 -10.312   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      30.071  -5.692   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6    1    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   21                                                       
CONECT   11    8   26                                                       
CONECT   12    9   27                                                       
CONECT   13   20   26                                                       
CONECT   14   20   29                                                       
CONECT   15   24   30                                                       
CONECT   16   25   31                                                       
CONECT   17   24   32                                                       
CONECT   18   25   33                                                       
CONECT   19   27   28                                                       
CONECT   20    2   13   14                                                  
CONECT   21    3   10   34                                                  
CONECT   22    4   28   37                                                  
CONECT   23    5   37   38                                                  
CONECT   24   15   17   35                                                  
CONECT   25   16   18   36                                                  
CONECT   26   11   13   39                                                  
CONECT   27   12   19   40                                                  
CONECT   28   19   22   41                                                  
CONECT   29   14   34   52                                                  
CONECT   30   15   42   43                                                  
CONECT   31   16   44   45                                                  
CONECT   32   17   46   52                                                  
CONECT   33   18   47   53                                                  
CONECT   34   21   29   53                                                  
CONECT   35   24   48   49                                                  
CONECT   36   25   50   51                                                  
CONECT   37   22   23                                                       
CONECT   38   23                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   35                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   36                                                            
CONECT   52   29   32                                                       
CONECT   53   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0034713
HETATM    1  C1  UNL     1      -3.201   3.159   3.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.325   2.150   3.445  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.804   0.770   3.679  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.975   0.209   2.590  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.617   0.056   1.266  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.794  -0.847   1.320  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.606  -0.288   0.143  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.703   0.831   0.074  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.869   1.727  -1.001  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.801   1.460  -1.801  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.011   2.906  -1.189  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.338   3.758  -2.377  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.720   4.310  -2.304  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.994   5.172  -1.132  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.937   4.727   0.029  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.323   6.505  -1.321  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.148   2.956  -3.617  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.723   1.787  -3.514  1.00  0.00           O  
HETATM   19  O6  UNL     1      -1.435   3.487  -4.859  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.979  -1.588   0.358  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.871  -1.929  -0.574  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.347  -1.065  -0.563  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.316  -1.668  -1.573  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.956  -1.039   0.802  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.227  -0.184   0.852  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.162  -0.719   0.011  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.700  -0.014   2.230  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.924   0.737   2.574  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.096   2.134   2.180  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.341   2.517   0.773  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.683   1.983   0.262  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.813   0.630   0.287  1.00  0.00           O  
HETATM   33  C25 UNL     1       6.079   2.653  -1.005  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.155   2.488  -2.165  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.736   3.219  -3.238  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.111   1.051  -2.667  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.245   1.051  -3.912  1.00  0.00           C  
HETATM   38  N1  UNL     1       6.480   0.653  -2.953  1.00  0.00           N  
HETATM   39  C29 UNL     1       6.795  -0.548  -3.346  1.00  0.00           C  
HETATM   40  C30 UNL     1       8.208  -0.897  -3.623  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.792  -1.490  -3.500  1.00  0.00           O  
HETATM   42  O11 UNL     1      -2.928  -2.633   0.261  1.00  0.00           O  
HETATM   43  C31 UNL     1      -3.162  -3.597   1.191  1.00  0.00           C  
HETATM   44  O12 UNL     1      -2.530  -3.634   2.254  1.00  0.00           O  
HETATM   45  C32 UNL     1      -4.199  -4.603   0.892  1.00  0.00           C  
HETATM   46  C33 UNL     1      -4.522  -5.578   1.957  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.567  -6.532   1.427  1.00  0.00           C  
HETATM   48  C35 UNL     1      -5.138  -7.313   0.275  1.00  0.00           C  
HETATM   49  O13 UNL     1      -4.000  -7.339  -0.250  1.00  0.00           O  
HETATM   50  O14 UNL     1      -6.116  -8.140  -0.326  1.00  0.00           O  
HETATM   51  C36 UNL     1      -5.195  -4.863   3.099  1.00  0.00           C  
HETATM   52  O15 UNL     1      -6.381  -5.188   3.389  1.00  0.00           O  
HETATM   53  O16 UNL     1      -4.522  -3.896   3.783  1.00  0.00           O  
HETATM   54  H1  UNL     1      -2.459   3.102   4.064  1.00  0.00           H  
HETATM   55  H2  UNL     1      -2.817   3.062   2.242  1.00  0.00           H  
HETATM   56  H3  UNL     1      -3.658   4.179   3.338  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.090   2.242   2.655  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.838   2.472   4.394  1.00  0.00           H  
HETATM   59  H6  UNL     1      -3.238   0.794   4.641  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.701   0.134   3.891  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.655  -0.826   2.914  1.00  0.00           H  
HETATM   62  H9  UNL     1      -2.026   0.796   2.563  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.029   1.054   0.880  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.943  -1.505   0.443  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.760  -1.500   2.228  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.766  -0.271   1.417  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.225  -0.273  -0.758  1.00  0.00           H  
HETATM   68  H15 UNL     1       0.067   2.562  -1.232  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.034   3.550  -0.284  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.564   4.583  -2.365  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.908   4.883  -3.262  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.483   3.508  -2.332  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.628   7.074  -0.568  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.156   3.072  -5.434  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.482  -1.667   1.390  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.255  -2.011  -1.646  1.00  0.00           H  
HETATM   77  H24 UNL     1      -0.493  -2.986  -0.369  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.193  -0.025  -0.921  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.750  -2.576  -1.110  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.660  -2.020  -2.427  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.024  -0.957  -1.990  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.241  -2.071   1.084  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.281  -0.646   1.579  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.967   0.842   0.451  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.499  -1.593   0.262  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.868   0.491   2.870  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.720  -1.057   2.715  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.967   0.736   3.729  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.862   0.127   2.345  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.953   2.595   2.783  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.177   2.714   2.520  1.00  0.00           H  
HETATM   92  H39 UNL     1       3.529   2.412   0.068  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.536   3.652   0.804  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.426   2.369   1.043  1.00  0.00           H  
HETATM   95  H42 UNL     1       6.692   0.299  -0.026  1.00  0.00           H  
HETATM   96  H43 UNL     1       6.202   3.757  -0.849  1.00  0.00           H  
HETATM   97  H44 UNL     1       7.099   2.323  -1.348  1.00  0.00           H  
HETATM   98  H45 UNL     1       4.147   2.885  -2.038  1.00  0.00           H  
HETATM   99  H46 UNL     1       5.011   3.379  -3.902  1.00  0.00           H  
HETATM  100  H47 UNL     1       4.694   0.346  -1.956  1.00  0.00           H  
HETATM  101  H48 UNL     1       3.978   0.015  -4.215  1.00  0.00           H  
HETATM  102  H49 UNL     1       4.792   1.539  -4.760  1.00  0.00           H  
HETATM  103  H50 UNL     1       3.314   1.600  -3.679  1.00  0.00           H  
HETATM  104  H51 UNL     1       8.850  -0.374  -2.898  1.00  0.00           H  
HETATM  105  H52 UNL     1       8.422  -0.597  -4.675  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.353  -2.000  -3.468  1.00  0.00           H  
HETATM  107  H54 UNL     1       6.035  -2.428  -3.725  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.150  -4.060   0.610  1.00  0.00           H  
HETATM  109  H56 UNL     1      -3.877  -5.152  -0.031  1.00  0.00           H  
HETATM  110  H57 UNL     1      -3.621  -6.118   2.309  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.417  -5.878   1.079  1.00  0.00           H  
HETATM  112  H59 UNL     1      -6.009  -7.148   2.239  1.00  0.00           H  
HETATM  113  H60 UNL     1      -6.316  -9.040   0.075  1.00  0.00           H  
HETATM  114  H61 UNL     1      -4.441  -3.870   4.789  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6    7   63
CONECT    6   64   65   66
CONECT    7    8   20   67
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   68   69
CONECT   12   13   17   70
CONECT   13   14   71   72
CONECT   14   15   15   16
CONECT   16   73
CONECT   17   18   18   19
CONECT   19   74
CONECT   20   21   42   75
CONECT   21   22   76   77
CONECT   22   23   24   78
CONECT   23   79   80   81
CONECT   24   25   82   83
CONECT   25   26   27   84
CONECT   26   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   33   94
CONECT   32   95
CONECT   33   34   96   97
CONECT   34   35   36   98
CONECT   35   99
CONECT   36   37   38  100
CONECT   37  101  102  103
CONECT   38   39   39
CONECT   39   40   41
CONECT   40  104  105  106
CONECT   41  107
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  108  109
CONECT   46   47   51  110
CONECT   47   48  111  112
CONECT   48   49   49   50
CONECT   50  113
CONECT   51   52   52   53
CONECT   53  114
END

HMDB0034713
     RDKit          3D
Fumonisin A1
114113  0  0  0  0  0  0  0  0999 V2000
   -3.2007    3.1587    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    2.1502    3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.7704    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.2094    2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    0.0558    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -0.8466    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.2885    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.8310    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.7274   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.4605   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.9058   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.7582   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    4.3104   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    5.1722   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    4.7273    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    6.5054   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    2.9562   -3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.7866   -3.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    3.4867   -4.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.5877    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.9292   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.0648   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.6683   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.0386    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.1839    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.7186    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.0140    2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    0.7369    2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    2.1341    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    2.5172    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    1.9828    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    0.6295    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    2.6526   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    2.4880   -2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    3.2192   -3.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.0513   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0508   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    0.6535   -2.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948   -0.5482   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -0.8967   -3.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.4895   -3.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -2.6329    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -3.5966    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -3.6339    2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -4.6029    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -5.5779    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -6.5318    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -7.3131    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -7.3389   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157   -8.1395   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -4.8629    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -5.1882    3.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -3.8957    3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    3.1021    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    3.0619    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    4.1790    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2419    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.4716    4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.7943    4.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.1337    3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -0.8264    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.7962    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.0537    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.5054    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -1.5003    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -0.2709    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.2727   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.5623   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    3.5497   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    4.5835   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    4.8825   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.5083   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    7.0744   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    3.0719   -5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.6672    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.0109   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.9855   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.0246   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.5760   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -2.0197   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -0.9566   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.0714    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.6464    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.8418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.5926    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    0.4908    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.0573    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    0.7362    3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.1266    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    2.5955    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    2.7139    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.4125    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    3.6522    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.3687    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.2993   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    3.7575   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    2.3234   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    2.8850   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    3.3787   -3.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    0.3464   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.0148   -4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.5388   -4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.6003   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -0.3738   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4216   -0.5971   -4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -2.0005   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -2.4283   -3.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -4.0600    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -5.1518   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.1176    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -5.8780    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -7.1480    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163   -9.0396    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -3.8700    4.7895 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
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  1 54  1  0
  1 55  1  0
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  4 61  1  0
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 34 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 37103  1  0
 40104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
 47111  1  0
 47112  1  0
 50113  1  0
 53114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetricarboxylic acid 1,1'-[1-[12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester, 9ci	HMDB
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator
Fumonisin a1	MeSH

Chemical Formula

C₃₆H₆₁NO₁₆

Average Molecular Weight

763.8666

Monoisotopic Molecular Weight

763.399034909

IUPAC Name

2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

117415-48-2

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)

InChI Key

ADACAMXIRQREOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Fumonisins

Direct Parent

Fumonisins

Alternative Parents

Substituents

Fumonisin-skeleton
Fumonisin skeleton
Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0034713)

Exogenous

Food

Food (HMDB: HMDB0034713)

Exogenous (HMDB: HMDB0034713)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034713)

Role

Biological role

Energy source (HMDB: HMDB0034713)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034713)

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	0.051 g/L	ALOGPS
logP	0.31	ALOGPS
logP	1.48	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	295.08 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	185.67 m³·mol⁻¹	ChemAxon
Polarizability	80.11 Å³	ChemAxon
Number of Rings	0	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]+	275.757	31661259
DarkChem	[M-H]-	258.386	31661259
DeepCCS	[M+H]+	268.813	30932474
DeepCCS	[M-H]-	266.988	30932474
DeepCCS	[M-2H]-	300.229	30932474
DeepCCS	[M+Na]+	274.419	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	273.6	32859911
AllCCS	[M+NH4]+	274.3	32859911
AllCCS	[M+Na]+	274.4	32859911
AllCCS	[M-H]-	274.8	32859911
AllCCS	[M+Na-2H]-	280.9	32859911
AllCCS	[M+HCOO]-	287.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fumonisin A1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O	6372.4	Standard polar	33892256
Fumonisin A1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O	4008.8	Standard non polar	33892256
Fumonisin A1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O	4835.6	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 A1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001a-5630192700-0d2ea7a55c25ce6bd439	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A1 GC-MS (TBDMS_1_8) - 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 A1 10V, Positive-QTOF	splash10-0ufs-0000010900-21ffc75e936f734bfd9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 20V, Positive-QTOF	splash10-0udi-0100021900-bb9f1d036fba02bbe335	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 40V, Positive-QTOF	splash10-0udr-3130463900-ba3e36cd768245d08e10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 10V, Negative-QTOF	splash10-0udi-0100012900-926eb693a397f07c7c0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 20V, Negative-QTOF	splash10-0udi-1300042900-548771a1fa4bb95569f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 40V, Negative-QTOF	splash10-0a4i-9700245200-8622587b06f0cad53256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 10V, Positive-QTOF	splash10-002b-0000000900-fff09a69377565c10024	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 20V, Positive-QTOF	splash10-004j-2200030900-cf61bf3bdeeaa755ffaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 40V, Positive-QTOF	splash10-03di-8512920100-fb18e4edc8633ba99b6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 10V, Negative-QTOF	splash10-0i93-1200001900-b8c44a85e8e03ded8496	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 20V, Negative-QTOF	splash10-0a6r-3900028800-0fbbbc2df43bf8b4cdf2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A1 40V, Negative-QTOF	splash10-0a4i-5900001100-2437735f8e9601001ed9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013248

KNApSAcK ID

C00056557

Chemspider ID

35013775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14077781

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Fumonisin A1 (HMDB0034713)

MOL for HMDB0034713 (Fumonisin A1)

3D MOL for HMDB0034713 (Fumonisin A1)

3D SDF for HMDB0034713 (Fumonisin A1)

3D-SDF for HMDB0034713 (Fumonisin A1)

PDB for HMDB0034713 (Fumonisin A1)

3D PDB for HMDB0034713 (Fumonisin A1)

SMILES for HMDB0034713 (Fumonisin A1)

INCHI for HMDB0034713 (Fumonisin A1)

Structure for HMDB0034713 (Fumonisin A1)

3D Structure for HMDB0034713 (Fumonisin A1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra