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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:35:54 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040967

Secondary Accession Numbers

HMDB40967

Metabolite Identification

Common Name

Fumonisin B3

Description

Fumonisin B3 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 B3.

Structure

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


  Mrv0541 05061312172D          

 49 48  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
    6.8211   -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
   11.1079   -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
   11.8224   -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
   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
    8.9645   -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
   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
   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
    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
    7.5355   -3.0493    0.0000 N   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
    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
  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
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 21  1  0  0  0  0
 32 27  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 31  2  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 27  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 49 32  1  0  0  0  0
M  END

HMDB0040967
     RDKit          3D
Fumonisin B3
108107  0  0  0  0  0  0  0  0999 V2000
   -6.0073   -1.0766    3.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.3437    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -1.4776    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.7403    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.8872    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -2.9756    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.6090    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.2563    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.4892    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.9475    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.2456    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.5526    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    4.3011    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021    3.6318    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122    2.5260    1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0034    4.2508    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944    3.2646    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    2.1030    2.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    4.3293    3.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.6531   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.3708   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.5966   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.9933    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.4436   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.6263   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.4901   -2.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.8648   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -1.9044   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -0.8267   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582   -0.9829   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -0.9034    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    0.3803    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    1.5951    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    2.6774    1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    1.6164    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670    2.9537    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    0.5860    1.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -0.9746   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -2.1025   -2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -2.9206   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.4403   -3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -1.4545   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.2874   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -2.5609   -2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -3.5715   -3.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -2.6173   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -1.8085   -5.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -2.7720   -6.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.9646   -5.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.2743    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428   -0.8023    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576   -2.0397    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -2.3014    4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.5224    4.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.5573    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -2.2916    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.6652    3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.9500    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3284    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.6722   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -3.6530   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -3.6044    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.0329    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    2.3896   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.5896    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    4.1264    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    4.5043   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    5.3057    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191    4.8743   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    4.9645    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.6763   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.3749   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.2475   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.5205   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    1.5121    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.1416    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.7969    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.1231    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.4403   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.8250   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.2296   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.7688   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.0279   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.8092   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -2.9049   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.8443   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.1916   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -2.0172   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.3129   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.1316    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.6957    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    0.6015    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.2546    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7321   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2065    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.5004    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    3.7882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    2.9252    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.0455    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    0.7828    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0638    0.3278    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.4852   -3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -2.3838   -4.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.4623   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.9587   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.4895   -3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014   -2.2587   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379   -0.9904   -5.1153 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
 20 38  1  0
 38 39  1  0
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M  END


  Mrv0541 05061312172D          

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M  END
> <DATABASE_ID>
HMDB0040967

> <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)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)

> <INCHI_KEY>
CPCRJSQNWHCGOP-UHFFFAOYSA-N

> <FORMULA>
C34H59NO14

> <MOLECULAR_WEIGHT>
705.8306

> <EXACT_MASS>
705.393555601

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27360093270823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.7923485905841539

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459235067035506

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587785813662044

> <JCHEM_PKA_STRONGEST_BASIC>
9.832657385838255

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
174.07980000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040967
     RDKit          3D
Fumonisin B3
108107  0  0  0  0  0  0  0  0999 V2000
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    7.9993   -0.3129   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.1316    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.6957    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    0.6015    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.2546    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7321   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2065    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.5004    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    3.7882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    2.9252    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.0455    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    0.7828    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0638    0.3278    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.4852   -3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -2.3838   -4.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.4623   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.9587   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.4895   -3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014   -2.2587   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379   -0.9904   -5.1153 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
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 14 15  2  0
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  7 20  1  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
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  3 56  1  0
  4 57  1  0
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 37101  1  0
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 49108  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      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      12.733  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.403 -10.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.737  -9.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.071 -10.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.405  -5.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.073  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.738  -5.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.405  -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      34.072  -4.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.739  -8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.739  -4.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.406  -8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.404  -4.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.072  -3.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.739  -9.542   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.066  -5.692   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      24.736  -5.692   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.400  -9.542   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      36.739  -3.382   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      38.073  -5.692   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      40.740  -7.232   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      39.406  -9.542   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      31.404  -3.382   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.072  -9.542   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      32.738  -2.612   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      35.405  -2.612   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      38.073 -10.312   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      35.405 -10.312   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      30.071  -5.692   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5    1    6                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    6   21                                                       
CONECT   12    9   25                                                       
CONECT   13   10   26                                                       
CONECT   14   20   25                                                       
CONECT   15   20   27                                                       
CONECT   16   23   28                                                       
CONECT   17   24   29                                                       
CONECT   18   23   30                                                       
CONECT   19   24   31                                                       
CONECT   20    2   14   15                                                  
CONECT   21    3   11   32                                                  
CONECT   22    4   26   35                                                  
CONECT   23   16   18   33                                                  
CONECT   24   17   19   34                                                  
CONECT   25   12   14   36                                                  
CONECT   26   13   22   37                                                  
CONECT   27   15   32   48                                                  
CONECT   28   16   38   39                                                  
CONECT   29   17   40   41                                                  
CONECT   30   18   42   48                                                  
CONECT   31   19   43   49                                                  
CONECT   32   21   27   49                                                  
CONECT   33   23   44   45                                                  
CONECT   34   24   46   47                                                  
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   33                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   34                                                            
CONECT   48   27   30                                                       
CONECT   49   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0040967
HETATM    1  C1  UNL     1      -6.007  -1.077   3.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.504  -1.344   3.921  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.039  -1.478   2.461  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.592  -1.740   2.382  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.998  -1.887   1.000  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.632  -2.976   0.219  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.676  -0.609   0.333  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.790   0.256   0.110  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.982   1.489   0.661  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.134   1.947   1.446  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.222   2.246   0.291  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.300   3.553   1.006  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.534   4.301   0.616  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.802   3.632   0.915  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.912   2.526   1.500  1.00  0.00           O  
HETATM   16  O4  UNL     1      -8.003   4.251   0.530  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.294   3.265   2.465  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.275   2.103   2.932  1.00  0.00           O  
HETATM   19  O6  UNL     1      -4.311   4.329   3.346  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.911  -0.653  -0.937  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.095   0.371  -1.237  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.311   0.597  -0.492  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.208   0.993   0.957  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.398  -0.444  -0.630  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.913  -0.626  -2.031  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.472   0.490  -2.598  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.748  -1.865  -2.145  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.962  -1.904  -1.271  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.959  -0.827  -1.523  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.158  -0.983  -0.638  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.881  -0.903   0.816  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.313   0.380   1.303  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.156   1.595   1.065  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.401   2.677   1.606  1.00  0.00           O  
HETATM   35  C27 UNL     1       8.464   1.616   1.795  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.167   2.954   1.529  1.00  0.00           C  
HETATM   37  N1  UNL     1       9.343   0.586   1.335  1.00  0.00           N  
HETATM   38  O9  UNL     1      -1.707  -0.975  -2.019  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.604  -2.103  -2.769  1.00  0.00           C  
HETATM   40  O10 UNL     1      -0.704  -2.921  -2.463  1.00  0.00           O  
HETATM   41  C30 UNL     1      -2.487  -2.440  -3.937  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.590  -1.454  -4.145  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.556  -1.287  -3.030  1.00  0.00           C  
HETATM   44  C33 UNL     1      -5.249  -2.561  -2.745  1.00  0.00           C  
HETATM   45  O11 UNL     1      -5.008  -3.571  -3.418  1.00  0.00           O  
HETATM   46  O12 UNL     1      -6.175  -2.617  -1.715  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.278  -1.809  -5.436  1.00  0.00           C  
HETATM   48  O13 UNL     1      -3.920  -2.772  -6.142  1.00  0.00           O  
HETATM   49  O14 UNL     1      -5.349  -0.965  -5.775  1.00  0.00           O  
HETATM   50  H1  UNL     1      -6.281  -0.274   4.642  1.00  0.00           H  
HETATM   51  H2  UNL     1      -6.343  -0.802   2.918  1.00  0.00           H  
HETATM   52  H3  UNL     1      -6.558  -2.040   4.171  1.00  0.00           H  
HETATM   53  H4  UNL     1      -4.337  -2.301   4.456  1.00  0.00           H  
HETATM   54  H5  UNL     1      -3.959  -0.522   4.419  1.00  0.00           H  
HETATM   55  H6  UNL     1      -4.352  -0.557   1.958  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.680  -2.292   2.057  1.00  0.00           H  
HETATM   57  H8  UNL     1      -2.388  -2.665   3.003  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.004  -0.950   2.891  1.00  0.00           H  
HETATM   59  H10 UNL     1      -0.951  -2.328   1.254  1.00  0.00           H  
HETATM   60  H11 UNL     1      -3.321  -2.672  -0.588  1.00  0.00           H  
HETATM   61  H12 UNL     1      -1.869  -3.653  -0.195  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.203  -3.604   0.987  1.00  0.00           H  
HETATM   63  H14 UNL     1      -0.988  -0.033   1.058  1.00  0.00           H  
HETATM   64  H15 UNL     1      -4.289   2.390  -0.825  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.067   1.590   0.560  1.00  0.00           H  
HETATM   66  H17 UNL     1      -3.370   4.126   0.787  1.00  0.00           H  
HETATM   67  H18 UNL     1      -5.528   4.504  -0.489  1.00  0.00           H  
HETATM   68  H19 UNL     1      -5.558   5.306   1.123  1.00  0.00           H  
HETATM   69  H20 UNL     1      -8.019   4.874  -0.281  1.00  0.00           H  
HETATM   70  H21 UNL     1      -3.529   4.965   3.377  1.00  0.00           H  
HETATM   71  H22 UNL     1      -0.306  -1.676  -0.800  1.00  0.00           H  
HETATM   72  H23 UNL     1      -0.478   1.375  -1.158  1.00  0.00           H  
HETATM   73  H24 UNL     1       0.358   0.248  -2.334  1.00  0.00           H  
HETATM   74  H25 UNL     1       1.795   1.521  -0.971  1.00  0.00           H  
HETATM   75  H26 UNL     1       2.200   1.512   1.269  1.00  0.00           H  
HETATM   76  H27 UNL     1       1.198   0.142   1.665  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.482   1.797   1.162  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.240  -0.123   0.008  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.097  -1.440  -0.267  1.00  0.00           H  
HETATM   80  H31 UNL     1       1.971  -0.825  -2.648  1.00  0.00           H  
HETATM   81  H32 UNL     1       3.513   1.230  -1.975  1.00  0.00           H  
HETATM   82  H33 UNL     1       3.129  -2.769  -1.895  1.00  0.00           H  
HETATM   83  H34 UNL     1       4.018  -2.028  -3.231  1.00  0.00           H  
HETATM   84  H35 UNL     1       4.573  -1.809  -0.213  1.00  0.00           H  
HETATM   85  H36 UNL     1       5.443  -2.905  -1.394  1.00  0.00           H  
HETATM   86  H37 UNL     1       6.231  -0.844  -2.596  1.00  0.00           H  
HETATM   87  H38 UNL     1       5.557   0.192  -1.334  1.00  0.00           H  
HETATM   88  H39 UNL     1       7.555  -2.017  -0.842  1.00  0.00           H  
HETATM   89  H40 UNL     1       7.999  -0.313  -0.944  1.00  0.00           H  
HETATM   90  H41 UNL     1       7.807  -1.132   1.384  1.00  0.00           H  
HETATM   91  H42 UNL     1       6.111  -1.696   1.045  1.00  0.00           H  
HETATM   92  H43 UNL     1       5.313   0.601   0.870  1.00  0.00           H  
HETATM   93  H44 UNL     1       6.116   0.255   2.399  1.00  0.00           H  
HETATM   94  H45 UNL     1       7.286   1.732  -0.021  1.00  0.00           H  
HETATM   95  H46 UNL     1       6.013   3.207   0.838  1.00  0.00           H  
HETATM   96  H47 UNL     1       8.334   1.500   2.893  1.00  0.00           H  
HETATM   97  H48 UNL     1       8.602   3.788   1.952  1.00  0.00           H  
HETATM   98  H49 UNL     1      10.189   2.925   1.968  1.00  0.00           H  
HETATM   99  H50 UNL     1       9.243   3.045   0.428  1.00  0.00           H  
HETATM  100  H51 UNL     1       9.819   0.783   0.448  1.00  0.00           H  
HETATM  101  H52 UNL     1      10.064   0.328   2.059  1.00  0.00           H  
HETATM  102  H53 UNL     1      -2.779  -3.485  -3.851  1.00  0.00           H  
HETATM  103  H54 UNL     1      -1.847  -2.384  -4.861  1.00  0.00           H  
HETATM  104  H55 UNL     1      -3.106  -0.462  -4.346  1.00  0.00           H  
HETATM  105  H56 UNL     1      -4.008  -0.959  -2.117  1.00  0.00           H  
HETATM  106  H57 UNL     1      -5.301  -0.490  -3.319  1.00  0.00           H  
HETATM  107  H58 UNL     1      -7.101  -2.259  -1.734  1.00  0.00           H  
HETATM  108  H59 UNL     1      -6.138  -0.990  -5.115  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6    7   59
CONECT    6   60   61   62
CONECT    7    8   20   63
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   64   65
CONECT   12   13   17   66
CONECT   13   14   67   68
CONECT   14   15   15   16
CONECT   16   69
CONECT   17   18   18   19
CONECT   19   70
CONECT   20   21   38   71
CONECT   21   22   72   73
CONECT   22   23   24   74
CONECT   23   75   76   77
CONECT   24   25   78   79
CONECT   25   26   27   80
CONECT   26   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   35   94
CONECT   34   95
CONECT   35   36   37   96
CONECT   36   97   98   99
CONECT   37  100  101
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  102  103
CONECT   42   43   47  104
CONECT   43   44  105  106
CONECT   44   45   45   46
CONECT   46  107
CONECT   47   48   48   49
CONECT   49  108
END

HMDB0040967
     RDKit          3D
Fumonisin B3
108107  0  0  0  0  0  0  0  0999 V2000
   -6.0073   -1.0766    3.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.3437    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -1.4776    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -1.7403    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.8872    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -2.9756    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.6090    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.2563    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.4892    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.9475    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.2456    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.5526    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    4.3011    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021    3.6318    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9122    2.5260    1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0034    4.2508    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944    3.2646    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    2.1030    2.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    4.3293    3.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.6531   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.3708   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.5966   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.9933    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.4436   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -0.6263   -2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.4901   -2.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.8648   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -1.9044   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -0.8267   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582   -0.9829   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -0.9034    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    0.3803    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    1.5951    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    2.6774    1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    1.6164    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670    2.9537    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    0.5860    1.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -0.9746   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -2.1025   -2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -2.9206   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.4403   -3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -1.4545   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.2874   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -2.5609   -2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082   -3.5715   -3.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -2.6173   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -1.8085   -5.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -2.7720   -6.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.9646   -5.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.2743    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428   -0.8023    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576   -2.0397    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -2.3014    4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.5224    4.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.5573    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -2.2916    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.6652    3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.9500    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3284    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.6722   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -3.6530   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -3.6044    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.0329    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    2.3896   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.5896    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    4.1264    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    4.5043   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    5.3057    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191    4.8743   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    4.9645    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.6763   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.3749   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.2475   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.5205   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    1.5121    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.1416    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.7969    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.1231    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.4403   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.8250   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.2296   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.7688   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.0279   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.8092   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -2.9049   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.8443   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.1916   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -2.0172   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.3129   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.1316    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -1.6957    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    0.6015    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.2546    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7321   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2065    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.5004    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    3.7882    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    2.9252    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.0455    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    0.7828    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0638    0.3278    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.4852   -3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -2.3838   -4.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.4623   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.9587   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.4895   -3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014   -2.2587   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1379   -0.9904   -5.1153 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
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 46107  1  0
 49108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Fumonisin-b3	HMDB
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	HMDB
Fumonisin b3	MeSH

Chemical Formula

C₃₄H₅₉NO₁₄

Average Molecular Weight

705.8306

Monoisotopic Molecular Weight

705.393555601

IUPAC Name

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

Traditional Name

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

CAS Registry Number

136379-59-4

SMILES

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

InChI Identifier

InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)

InChI Key

CPCRJSQNWHCGOP-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
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040967)
Cytoplasm (HMDB: HMDB0040967)

Source

Exogenous

Food

Food (HMDB: HMDB0040967)

Not Available

Nutrient (HMDB: HMDB0040967)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040967)

Emulsifier (HMDB: HMDB0040967)

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	0.015 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	0.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.28 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	174.08 m³·mol⁻¹	ChemAxon
Polarizability	75.27 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]+	264.729	31661259
DarkChem	[M-H]-	247.481	31661259
DeepCCS	[M+H]+	261.114	30932474
DeepCCS	[M-H]-	258.719	30932474
DeepCCS	[M-2H]-	291.921	30932474
DeepCCS	[M+Na]+	267.021	30932474
AllCCS	[M+H]+	265.4	32859911
AllCCS	[M+H-H2O]+	264.8	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	266.0	32859911
AllCCS	[M-H]-	264.2	32859911
AllCCS	[M+Na-2H]-	269.6	32859911
AllCCS	[M+HCOO]-	275.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fumonisin B3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	6417.9	Standard polar	33892256
Fumonisin B3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	4125.6	Standard non polar	33892256
Fumonisin B3	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	4601.7	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 B3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200043000-59fa5664dcd5b3b6d2f5	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin B3 GC-MS (TMS_2_17) - 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 B3 10V, Positive-QTOF	splash10-00du-0000019000-b6e41f301df02256e6ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 20V, Positive-QTOF	splash10-007o-0100049000-d5b977842a01ac7d8fc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 40V, Positive-QTOF	splash10-0gxc-5322397000-f68a59fe71c24fa6b0a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 10V, Negative-QTOF	splash10-0gy6-0100029100-15fc9e060ffda82549f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 20V, Negative-QTOF	splash10-002f-0100059000-19bda8eb38adc0cd29df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 40V, Negative-QTOF	splash10-056r-5902261000-658cb21d7a59cf793b84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 10V, Negative-QTOF	splash10-0fri-0100009300-27112eb548fc82caec76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 20V, Negative-QTOF	splash10-054x-2900056000-095cb9d2511cc12d48b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 40V, Negative-QTOF	splash10-0a4i-4900010000-36afdb149ddb977987cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 10V, Positive-QTOF	splash10-059i-0000019200-59a2061bf0ee3b479328	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 20V, Positive-QTOF	splash10-00di-0110139000-1f966817a4a0a7225269	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin B3 40V, Positive-QTOF	splash10-0pb9-7739380000-4bad66c3435f382fd244	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020822

KNApSAcK ID

Not Available

Chemspider ID

26515359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15817722

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 B3 (HMDB0040967)

MOL for HMDB0040967 (Fumonisin B3)

3D MOL for HMDB0040967 (Fumonisin B3)

3D SDF for HMDB0040967 (Fumonisin B3)

3D-SDF for HMDB0040967 (Fumonisin B3)

PDB for HMDB0040967 (Fumonisin B3)

3D PDB for HMDB0040967 (Fumonisin B3)

SMILES for HMDB0040967 (Fumonisin B3)

INCHI for HMDB0040967 (Fumonisin B3)

Structure for HMDB0040967 (Fumonisin B3)

3D Structure for HMDB0040967 (Fumonisin B3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra