Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:23 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032719

Secondary Accession Numbers

HMDB32719

Metabolite Identification

Common Name

Isofumonisin B1

Description

Isofumonisin B1 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 Isofumonisin B1.

Structure

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


  Mrv0541 05061306392D          

 50 49  0  0  0  0            999 V2000
    3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  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 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END

HMDB0032719
     RDKit          3D
Isofumonisin B1
109108  0  0  0  0  0  0  0  0999 V2000
   -3.0838   -2.5793    4.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4096    4.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3531    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -0.9035    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.1579    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    1.2147    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.4388   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.9486   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -2.3293   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.0231   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -2.8646   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -4.1695   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -5.4302   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -5.6725   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -5.7910   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -5.8004    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -4.1410    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -3.0656    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -5.2445    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.5164   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.0519   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.9891   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -2.3542   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -0.5652   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.6921   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.5866   -3.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    1.1516   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.0810   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    0.5275   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    0.7153    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.1394    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.2479    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.1273    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    0.9102    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0507    3.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    0.0819    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -0.1222    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -1.1924    3.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.6765   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.9352   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.0408   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    4.0958   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    4.6574   -2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    5.8578   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    6.9914   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    6.9506   -0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    8.1265   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    3.6242   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    3.1966   -4.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    3.1870   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.0494    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.4080    5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -3.3871    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -1.7733    4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -0.9287    5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.4578    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0642    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.7151    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.4090    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    0.5160    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.3291    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    2.1467    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.9926    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.3080    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212   -2.1101   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -2.8838   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.2896   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -5.6620   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -6.3204   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -6.4777    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -6.0306    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.9427   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.9581   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.2456   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.0731   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -2.6467   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.0724   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.5996   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.4292   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.3957   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.5148   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.3666   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.3545   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    2.0926   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.8506   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.1683   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.2537   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.4471   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    1.5692    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.1571    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    2.1721    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    1.2183    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -0.7488    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.0046   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231    1.9383    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    1.5482    4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378    0.6427    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.2202    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -1.0192    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    0.7751    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -1.1644    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -2.0123    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    4.7856   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    3.7938   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.9689   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    5.5545   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    6.2189   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    8.8652   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969    3.3669   -2.9111 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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 47108  1  0
 50109  1  0
M  END


  Mrv0541 05061306392D          

 50 49  0  0  0  0            999 V2000
    3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  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 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032719

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

> <INCHI_KEY>
IYHQYIAATKLXJR-UHFFFAOYSA-N

> <FORMULA>
C34H59NO15

> <MOLECULAR_WEIGHT>
721.83

> <EXACT_MASS>
721.388470223

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58157614651603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.2825362137953783

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459231383342804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587784527950684

> <JCHEM_PKA_STRONGEST_BASIC>
9.4529805305922

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.44130000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032719
     RDKit          3D
Isofumonisin B1
109108  0  0  0  0  0  0  0  0999 V2000
   -3.0838   -2.5793    4.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4096    4.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3531    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -0.9035    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.1579    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    1.2147    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.4388   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.9486   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -2.3293   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.0231   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -2.8646   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -4.1695   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -5.4302   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -5.6725   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -5.7910   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -5.8004    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -4.1410    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -3.0656    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -5.2445    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.5164   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.0519   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.9891   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -2.3542   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -0.5652   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.6921   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.5866   -3.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    1.1516   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.0810   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    0.5275   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    0.7153    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.1394    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.2479    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.1273    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    0.9102    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0507    3.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    0.0819    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -0.1222    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -1.1924    3.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.6765   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.9352   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.0408   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    4.0958   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    4.6574   -2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    5.8578   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    6.9914   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    6.9506   -0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    8.1265   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    3.6242   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    3.1966   -4.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    3.1870   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.0494    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.4080    5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -3.3871    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -1.7733    4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -0.9287    5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.4578    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0642    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.7151    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.4090    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    0.5160    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.3291    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    2.1467    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.9926    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.3080    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212   -2.1101   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -2.8838   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.2896   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -5.6620   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -6.3204   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -6.4777    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -6.0306    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.9427   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.9581   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.2456   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.0731   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -2.6467   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.0724   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.5996   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.4292   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.3957   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.5148   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.3666   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.3545   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    2.0926   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.8506   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.1683   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.2537   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.4471   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    1.5692    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.1571    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    2.1721    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    1.2183    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -0.7488    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.0046   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231    1.9383    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    1.5482    4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378    0.6427    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.2202    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -1.0192    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    0.7751    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -1.1644    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -2.0123    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    4.7856   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    3.7938   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.9689   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    5.5545   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    6.2189   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    8.8652   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969    3.3669   -2.9111 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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 47108  1  0
 50109  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       7.383   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.049   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.720   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.049   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.716   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.718   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.384   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.052   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.382   5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.051   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.385   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.953   1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.048   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.386   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.619   0.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.717   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.719   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.286   0.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.048   0.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.053   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.619  -1.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.386   1.127   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       8.717   1.127   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.719   1.127   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.286  -1.183   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.620   1.127   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.287   2.667   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.954   4.977   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.048  -1.183   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.619   4.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.053   4.977   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.715  -1.953   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.953  -1.953   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.620   5.747   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.953   5.747   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    1    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   20                                                       
CONECT   11    8   24                                                       
CONECT   12    9   25                                                       
CONECT   13   19   24                                                       
CONECT   14   19   26                                                       
CONECT   15   22   27                                                       
CONECT   16   23   28                                                       
CONECT   17   22   29                                                       
CONECT   18   23   30                                                       
CONECT   19    2   13   14                                                  
CONECT   20    3   10   32                                                  
CONECT   21    4   31   35                                                  
CONECT   22   15   17   33                                                  
CONECT   23   16   18   34                                                  
CONECT   24   11   13   36                                                  
CONECT   25   12   31   37                                                  
CONECT   26   14   32   49                                                  
CONECT   27   15   38   39                                                  
CONECT   28   16   40   41                                                  
CONECT   29   17   42   49                                                  
CONECT   30   18   43   50                                                  
CONECT   31   21   25   44                                                  
CONECT   32   20   26   50                                                  
CONECT   33   22   45   46                                                  
CONECT   34   23   47   48                                                  
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   27                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   33                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   26   29                                                       
CONECT   50   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0032719
HETATM    1  C1  UNL     1      -3.084  -2.579   4.604  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.017  -1.410   4.453  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.508  -0.353   3.493  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.292  -0.903   2.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.784   0.158   1.165  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.826   1.215   1.088  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.424  -0.439  -0.213  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.600  -0.949  -0.762  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.875  -2.329  -0.703  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.041  -3.023  -0.110  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.085  -2.865  -1.318  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.624  -4.169  -0.980  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.898  -5.430  -1.154  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.655  -5.672  -0.441  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.525  -5.791  -1.029  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.588  -5.800   0.969  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.354  -4.141   0.364  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.343  -3.066   0.993  1.00  0.00           O  
HETATM   19  O6  UNL     1      -6.995  -5.244   0.865  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.694   0.516  -1.060  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.121   0.052  -2.346  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.101  -0.989  -2.406  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.417  -2.354  -1.917  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.185  -0.565  -1.662  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.770   0.692  -2.241  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.130   0.587  -3.576  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.013   1.152  -1.461  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.055   0.081  -1.545  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.296   0.528  -0.771  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.968   0.715   0.653  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.080   1.139   1.560  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.261   0.248   1.636  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.866   0.127   0.373  1.00  0.00           O  
HETATM   34  C26 UNL     1       8.274   0.910   2.551  1.00  0.00           C  
HETATM   35  O9  UNL     1       7.717   1.051   3.848  1.00  0.00           O  
HETATM   36  C27 UNL     1       9.515   0.082   2.740  1.00  0.00           C  
HETATM   37  C28 UNL     1      10.211  -0.122   1.437  1.00  0.00           C  
HETATM   38  N1  UNL     1       9.079  -1.192   3.291  1.00  0.00           N  
HETATM   39  O10 UNL     1      -2.523   1.677  -1.298  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.136   2.935  -0.883  1.00  0.00           C  
HETATM   41  O11 UNL     1      -1.030   3.041  -0.293  1.00  0.00           O  
HETATM   42  C30 UNL     1      -3.022   4.096  -1.141  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.714   4.657  -2.492  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.568   5.858  -2.825  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.404   6.991  -1.907  1.00  0.00           C  
HETATM   46  O12 UNL     1      -2.591   6.951  -0.961  1.00  0.00           O  
HETATM   47  O13 UNL     1      -4.164   8.127  -2.094  1.00  0.00           O  
HETATM   48  C34 UNL     1      -3.004   3.624  -3.520  1.00  0.00           C  
HETATM   49  O14 UNL     1      -2.083   3.197  -4.232  1.00  0.00           O  
HETATM   50  O15 UNL     1      -4.308   3.187  -3.633  1.00  0.00           O  
HETATM   51  H1  UNL     1      -2.823  -3.049   3.619  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.217  -2.408   5.246  1.00  0.00           H  
HETATM   53  H3  UNL     1      -3.690  -3.387   5.112  1.00  0.00           H  
HETATM   54  H4  UNL     1      -5.009  -1.773   4.163  1.00  0.00           H  
HETATM   55  H5  UNL     1      -4.093  -0.929   5.453  1.00  0.00           H  
HETATM   56  H6  UNL     1      -4.227   0.458   3.481  1.00  0.00           H  
HETATM   57  H7  UNL     1      -2.548   0.064   3.890  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.493  -1.715   2.141  1.00  0.00           H  
HETATM   59  H9  UNL     1      -4.202  -1.409   1.734  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.819   0.516   1.579  1.00  0.00           H  
HETATM   61  H11 UNL     1      -4.306   1.329   0.077  1.00  0.00           H  
HETATM   62  H12 UNL     1      -3.405   2.147   1.483  1.00  0.00           H  
HETATM   63  H13 UNL     1      -4.744   0.993   1.729  1.00  0.00           H  
HETATM   64  H14 UNL     1      -1.753  -1.308   0.135  1.00  0.00           H  
HETATM   65  H15 UNL     1      -5.921  -2.110  -1.245  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.915  -2.884  -2.469  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.557  -4.290  -1.687  1.00  0.00           H  
HETATM   68  H18 UNL     1      -4.679  -5.662  -2.250  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.573  -6.320  -0.889  1.00  0.00           H  
HETATM   70  H20 UNL     1      -4.247  -6.478   1.368  1.00  0.00           H  
HETATM   71  H21 UNL     1      -7.328  -6.031   0.316  1.00  0.00           H  
HETATM   72  H22 UNL     1      -0.840   0.943  -0.428  1.00  0.00           H  
HETATM   73  H23 UNL     1      -0.740   0.958  -2.905  1.00  0.00           H  
HETATM   74  H24 UNL     1      -2.021  -0.246  -3.005  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.240  -1.073  -3.481  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.446  -2.647  -2.218  1.00  0.00           H  
HETATM   77  H27 UNL     1       0.222  -3.072  -2.540  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.130  -2.600  -0.894  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.990  -0.429  -0.595  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.929  -1.396  -1.810  1.00  0.00           H  
HETATM   81  H31 UNL     1       0.994   1.515  -2.171  1.00  0.00           H  
HETATM   82  H32 UNL     1       2.608   1.367  -3.915  1.00  0.00           H  
HETATM   83  H33 UNL     1       2.692   1.355  -0.399  1.00  0.00           H  
HETATM   84  H34 UNL     1       3.317   2.093  -1.950  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.669  -0.851  -1.060  1.00  0.00           H  
HETATM   86  H36 UNL     1       4.326  -0.168  -2.594  1.00  0.00           H  
HETATM   87  H37 UNL     1       6.048  -0.254  -0.986  1.00  0.00           H  
HETATM   88  H38 UNL     1       5.641   1.447  -1.283  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.217   1.569   0.723  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.442  -0.157   1.085  1.00  0.00           H  
HETATM   91  H41 UNL     1       6.446   2.172   1.335  1.00  0.00           H  
HETATM   92  H42 UNL     1       5.657   1.218   2.601  1.00  0.00           H  
HETATM   93  H43 UNL     1       7.071  -0.749   2.081  1.00  0.00           H  
HETATM   94  H44 UNL     1       7.866   1.005  -0.089  1.00  0.00           H  
HETATM   95  H45 UNL     1       8.523   1.938   2.220  1.00  0.00           H  
HETATM   96  H46 UNL     1       8.327   1.548   4.426  1.00  0.00           H  
HETATM   97  H47 UNL     1      10.138   0.643   3.481  1.00  0.00           H  
HETATM   98  H48 UNL     1      11.324  -0.220   1.566  1.00  0.00           H  
HETATM   99  H49 UNL     1       9.816  -1.019   0.908  1.00  0.00           H  
HETATM  100  H50 UNL     1      10.075   0.775   0.799  1.00  0.00           H  
HETATM  101  H51 UNL     1       9.028  -1.164   4.334  1.00  0.00           H  
HETATM  102  H52 UNL     1       9.569  -2.012   2.920  1.00  0.00           H  
HETATM  103  H53 UNL     1      -2.893   4.786  -0.301  1.00  0.00           H  
HETATM  104  H54 UNL     1      -4.096   3.794  -1.118  1.00  0.00           H  
HETATM  105  H55 UNL     1      -1.653   4.969  -2.532  1.00  0.00           H  
HETATM  106  H56 UNL     1      -4.652   5.554  -2.921  1.00  0.00           H  
HETATM  107  H57 UNL     1      -3.271   6.219  -3.851  1.00  0.00           H  
HETATM  108  H58 UNL     1      -3.907   8.865  -2.729  1.00  0.00           H  
HETATM  109  H59 UNL     1      -4.997   3.367  -2.911  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6    7   60
CONECT    6   61   62   63
CONECT    7    8   20   64
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   65   66
CONECT   12   13   17   67
CONECT   13   14   68   69
CONECT   14   15   15   16
CONECT   16   70
CONECT   17   18   18   19
CONECT   19   71
CONECT   20   21   39   72
CONECT   21   22   73   74
CONECT   22   23   24   75
CONECT   23   76   77   78
CONECT   24   25   79   80
CONECT   25   26   27   81
CONECT   26   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   36   95
CONECT   35   96
CONECT   36   37   38   97
CONECT   37   98   99  100
CONECT   38  101  102
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  103  104
CONECT   43   44   48  105
CONECT   44   45  106  107
CONECT   45   46   46   47
CONECT   47  108
CONECT   48   49   49   50
CONECT   50  109
END

HMDB0032719
     RDKit          3D
Isofumonisin B1
109108  0  0  0  0  0  0  0  0999 V2000
   -3.0838   -2.5793    4.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.4096    4.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3531    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -0.9035    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.1579    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    1.2147    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.4388   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.9486   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -2.3293   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -3.0231   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -2.8646   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -4.1695   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -5.4302   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -5.6725   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -5.7910   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -5.8004    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535   -4.1410    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -3.0656    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -5.2445    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.5164   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.0519   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.9891   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -2.3542   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -0.5652   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.6921   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.5866   -3.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    1.1516   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    0.0810   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    0.5275   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    0.7153    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.1394    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.2479    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.1273    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    0.9102    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    1.0507    3.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    0.0819    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -0.1222    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -1.1924    3.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.6765   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.9352   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.0408   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    4.0958   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    4.6574   -2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    5.8578   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    6.9914   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    6.9506   -0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    8.1265   -2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    3.6242   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    3.1966   -4.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083    3.1870   -3.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.0494    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -2.4080    5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -3.3871    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -1.7733    4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -0.9287    5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.4578    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.0642    3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.7151    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -1.4090    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    0.5160    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    1.3291    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    2.1467    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.9926    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.3080    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9212   -2.1101   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -2.8838   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.2896   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -5.6620   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -6.3204   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -6.4777    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279   -6.0306    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.9427   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.9581   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.2456   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.0731   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -2.6467   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.0724   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.5996   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -0.4292   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.3957   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.5148   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.3666   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.3545   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    2.0926   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.8506   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.1683   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -0.2537   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.4471   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    1.5692    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.1571    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    2.1721    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    1.2183    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -0.7488    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.0046   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231    1.9383    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    1.5482    4.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378    0.6427    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.2202    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -1.0192    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    0.7751    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -1.1644    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -2.0123    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    4.7856   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    3.7938   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    4.9689   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    5.5545   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    6.2189   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    8.8652   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969    3.3669   -2.9111 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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 47108  1  0
 50109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	HMDB

Chemical Formula

C₃₄H₅₉NO₁₅

Average Molecular Weight

721.83

Monoisotopic Molecular Weight

721.388470223

IUPAC Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

203259-29-4

SMILES

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

InChI Identifier

InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

InChI Key

IYHQYIAATKLXJR-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
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
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: HMDB0032719)

Exogenous

Food

Food (HMDB: HMDB0032719)

Exogenous (HMDB: HMDB0032719)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032719)

Role

Biological role

Energy source (HMDB: HMDB0032719)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032719)

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	0.045 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-0.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.51 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	175.44 m³·mol⁻¹	ChemAxon
Polarizability	75.58 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]+	266.572	31661259
DarkChem	[M-H]-	250.597	31661259
DeepCCS	[M+H]+	264.691	30932474
DeepCCS	[M-H]-	262.712	30932474
DeepCCS	[M-2H]-	295.952	30932474
DeepCCS	[M+Na]+	270.456	30932474
AllCCS	[M+H]+	267.6	32859911
AllCCS	[M+H-H2O]+	267.0	32859911
AllCCS	[M+NH4]+	268.0	32859911
AllCCS	[M+Na]+	268.1	32859911
AllCCS	[M-H]-	268.8	32859911
AllCCS	[M+Na-2H]-	274.3	32859911
AllCCS	[M+HCOO]-	280.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.47 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7851 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	305.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2303.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	139.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	529.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	524.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	553.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	963.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	570.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1370.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	163.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	346.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isofumonisin B1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	6255.7	Standard polar	33892256
Isofumonisin B1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	4165.9	Standard non polar	33892256
Isofumonisin B1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O	4734.1	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 - Isofumonisin B1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9120042200-524053c23ad391151bfd	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofumonisin B1 GC-MS (TMS_2_16) - 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 - Isofumonisin B1 10V, Positive-QTOF	splash10-0k9i-0100039300-1fae5e00caff426b7031	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 20V, Positive-QTOF	splash10-054k-1100059100-482391f520cd38d8c318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 40V, Positive-QTOF	splash10-00kb-4210294000-b830d94a416be9c1f442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 10V, Negative-QTOF	splash10-0adi-0200039300-b974b346ee5b52eaf840	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 20V, Negative-QTOF	splash10-0a7l-1200059200-3b57cc14bca9b5da0367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 40V, Negative-QTOF	splash10-06vl-5900360100-0cdb869a96c120fe1d15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 10V, Positive-QTOF	splash10-0uk9-0000116900-918b74c727882839a44d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 20V, Positive-QTOF	splash10-0f79-1310169500-87f457f7751d3eb543a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 40V, Positive-QTOF	splash10-05gl-9627360000-f022e043f54dbace42de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 10V, Negative-QTOF	splash10-0zmi-0100009800-a538f425f0b61987e446	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 20V, Negative-QTOF	splash10-0pdm-2600129100-8b2bd004b14490bf0fae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofumonisin B1 40V, Negative-QTOF	splash10-0a4l-3900010000-bf3b4efe79eafadbe32d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB010680

KNApSAcK ID

Not Available

Chemspider ID

35013474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85270794

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 Isofumonisin B1 (HMDB0032719)

MOL for HMDB0032719 (Isofumonisin B1)

3D MOL for HMDB0032719 (Isofumonisin B1)

3D SDF for HMDB0032719 (Isofumonisin B1)

3D-SDF for HMDB0032719 (Isofumonisin B1)

PDB for HMDB0032719 (Isofumonisin B1)

3D PDB for HMDB0032719 (Isofumonisin B1)

SMILES for HMDB0032719 (Isofumonisin B1)

INCHI for HMDB0032719 (Isofumonisin B1)

Structure for HMDB0032719 (Isofumonisin B1)

3D Structure for HMDB0032719 (Isofumonisin B1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra