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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:42 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031826

Secondary Accession Numbers

HMDB31826

Metabolite Identification

Common Name

Fumonisin FP1

Description

Fumonisin FP1, also known as fumonisin FP(1), belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Fumonisin FP1.

Structure

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


  Mrv0541 05061306092D          

 56 56  0  0  0  0            999 V2000
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  2  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 24  1  0  0  0  0
 37 32  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 14  2  0  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  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 35  2  0  0  0  0
 50 36  2  0  0  0  0
 51 38  2  0  0  0  0
 52 38  1  0  0  0  0
 53 39  2  0  0  0  0
 54 39  1  0  0  0  0
 55 32  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 56 37  1  0  0  0  0
M  CHG  1  40   1
M  END

HMDB0031826
     RDKit          3D
Fumonisin FP1
118118  0  0  0  0  0  0  0  0999 V2000
   -5.9300   -3.5935    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -3.7362   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -2.4441   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -1.3643   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.5533   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -2.6677   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.3084   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2060   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.3104    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.1257    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.8914    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.0362    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.8916    3.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.7869    4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -1.7766    5.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -2.6638    5.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.8091    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.5850    4.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.7975    2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.8143   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.6492   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.3716   -4.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.8617   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    1.4822   -4.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    2.5338   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    3.3547   -2.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.1988   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    1.7703   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.4641   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.3561   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.1031    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.2176    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -0.3972   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717   -0.6492    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.4917    1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.8086    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -3.1205    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -1.9256    2.8564 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.8339   -2.1958    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -2.3123    3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824   -2.1465    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252   -1.8689    5.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086   -1.6931    6.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.7652    4.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.3908   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    2.6389   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.2515   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    3.2252   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    3.5131   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    4.4520    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    5.7571   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    6.0604   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    6.6827    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    2.3107   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    2.0448    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.4168    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -2.5535    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -4.2152    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -3.9514    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -4.2582   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -4.4154   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -2.0620   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -2.6498   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -0.4173   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.1026   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.9311   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -3.5991   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -2.3849   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.9524    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.6340   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    1.6832    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.4419    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.6451    4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.1419    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.4773    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.8869    6.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -2.7653    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.6362   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.6209   -4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.0489   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.0520   -5.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2433   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.6208   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.6971   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.0092   -4.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.9795   -5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    3.2753   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    3.9776   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.1487   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.4901   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.6937   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.9291   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.2884   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.3855   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5575   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.6112   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.7082    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.3228    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -1.3548   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    0.2907   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9261    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.9350    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.6965    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -3.9577    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -3.2609    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -3.0774    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -2.3371    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -2.5310    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181   -2.2270    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 39107  1  0
 40108  1  0
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 48112  1  0
 48113  1  0
 49114  1  0
 50115  1  0
 50116  1  0
 53117  1  0
 56118  1  0
M  CHG  1  38   1
M  END


  Mrv0541 05061306092D          

 56 56  0  0  0  0            999 V2000
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
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  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 23  2  1  0  0  0  0
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 39 27  1  0  0  0  0
 40 14  2  0  0  0  0
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 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
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 43 30  1  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 35  2  0  0  0  0
 50 36  2  0  0  0  0
 51 38  2  0  0  0  0
 52 38  1  0  0  0  0
 53 39  2  0  0  0  0
 54 39  1  0  0  0  0
 55 32  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 56 37  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
HMDB0031826

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13-14,22-29,31-32,37,41-42,44H,5-8,10-12,15-21H2,1-4H3,(H4-,43,45,46,47,48,51,52,53,54)/p+1

> <INCHI_KEY>
PUBXIIADYBXHSN-UHFFFAOYSA-O

> <FORMULA>
C39H62NO16

> <MOLECULAR_WEIGHT>
800.9067

> <EXACT_MASS>
800.406859941

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
83.475951549578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.9465184851384121

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.045774608773369

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587193981235576

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1387570607996733

> <JCHEM_POLAR_SURFACE_AREA>
286.6

> <JCHEM_REFRACTIVITY>
197.8243000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031826
     RDKit          3D
Fumonisin FP1
118118  0  0  0  0  0  0  0  0999 V2000
   -5.9300   -3.5935    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -3.7362   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5892   -1.3643   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7090    1.3908   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9242   -2.5535    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -4.2152    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -3.9514    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -4.2582   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -4.4154   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -2.0620   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -2.6498   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -0.4173   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.1026   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.9311   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -3.5991   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -2.3849   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.9524    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.6340   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    1.6832    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.4419    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.6451    4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.1419    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.4773    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.8869    6.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -2.7653    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.6362   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.6209   -4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.0489   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.0520   -5.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2433   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.6208   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.6971   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.0092   -4.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.9795   -5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    3.2753   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    3.9776   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.1487   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.4901   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.6937   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.9291   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.2884   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.3855   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5575   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.6112   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.7082    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.3228    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -1.3548   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    0.2907   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9261    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.9350    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.6965    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -3.9577    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -3.2609    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -3.0774    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -2.3371    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -2.5310    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181   -2.2270    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.7792    6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -1.5491    4.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    2.4916   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    4.1176   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    4.0146   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    3.9560    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    4.5932    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    6.9364    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    0.5822    0.9269 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
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 20 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  2  0
 54 56  1  0
 44 38  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 16 76  1  0
 19 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
 39107  1  0
 40108  1  0
 41109  1  0
 43110  1  0
 44111  1  0
 48112  1  0
 48113  1  0
 49114  1  0
 50115  1  0
 50116  1  0
 53117  1  0
 56118  1  0
M  CHG  1  38   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+1
HETATM   41  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      24.006   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.007   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.674   3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.339   3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.005  10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.673  10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    1    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   13   14                                                       
CONECT   10    6   24                                                       
CONECT   11    7   28                                                       
CONECT   12    8   29                                                       
CONECT   13    9   30                                                       
CONECT   14    9   40                                                       
CONECT   15   23   28                                                       
CONECT   16   23   32                                                       
CONECT   17   26   33                                                       
CONECT   18   27   34                                                       
CONECT   19   26   35                                                       
CONECT   20   27   36                                                       
CONECT   21   29   31                                                       
CONECT   22   30   40                                                       
CONECT   23    2   15   16                                                  
CONECT   24    3   10   37                                                  
CONECT   25    4   31   40                                                  
CONECT   26   17   19   38                                                  
CONECT   27   18   20   39                                                  
CONECT   28   11   15   41                                                  
CONECT   29   12   21   42                                                  
CONECT   30   13   22   43                                                  
CONECT   31   21   25   44                                                  
CONECT   32   16   37   55                                                  
CONECT   33   17   45   46                                                  
CONECT   34   18   47   48                                                  
CONECT   35   19   49   55                                                  
CONECT   36   20   50   56                                                  
CONECT   37   24   32   56                                                  
CONECT   38   26   51   52                                                  
CONECT   39   27   53   54                                                  
CONECT   40   14   22   25                                                  
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   35                                                            
CONECT   50   36                                                            
CONECT   51   38                                                            
CONECT   52   38                                                            
CONECT   53   39                                                            
CONECT   54   39                                                            
CONECT   55   32   35                                                       
CONECT   56   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

COMPND    HMDB0031826
HETATM    1  C1  UNL     1      -5.930  -3.593   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.510  -3.736  -1.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.489  -2.444  -2.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.589  -1.364  -1.625  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.118  -1.553  -1.681  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.620  -2.668  -0.817  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.384  -0.308  -1.398  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.714   0.206  -0.131  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.887   0.310   0.956  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.689  -0.126   0.817  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.308   0.891   2.224  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.590  -0.036   3.345  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.377  -0.892   3.706  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.704  -1.787   4.814  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.837  -1.777   5.339  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.750  -2.664   5.297  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.838  -0.809   3.246  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.808  -0.585   4.055  1.00  0.00           O  
HETATM   19  O6  UNL     1      -4.055  -1.797   2.310  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.437   0.814  -2.362  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.913   0.649  -3.718  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.513   0.372  -4.034  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.117  -0.862  -3.424  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.418   1.482  -4.306  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.732   2.534  -3.364  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.250   3.355  -2.889  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.673   2.199  -2.220  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.028   1.770  -2.731  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.951   1.464  -1.580  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.492   0.356  -0.687  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.458   0.103   0.451  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.621   1.218   1.254  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.784  -0.397  -0.047  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.772  -0.649   1.040  1.00  0.00           C  
HETATM   35  O9  UNL     1       7.056   0.492   1.788  1.00  0.00           O  
HETATM   36  C27 UNL     1       6.460  -1.809   1.938  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.380  -3.120   1.188  1.00  0.00           C  
HETATM   38  N1  UNL     1       7.605  -1.926   2.856  1.00  0.00           N1+
HETATM   39  C29 UNL     1       8.834  -2.196   2.393  1.00  0.00           C  
HETATM   40  C30 UNL     1       9.942  -2.312   3.228  1.00  0.00           C  
HETATM   41  C31 UNL     1       9.782  -2.147   4.581  1.00  0.00           C  
HETATM   42  C32 UNL     1       8.525  -1.869   5.073  1.00  0.00           C  
HETATM   43  O10 UNL     1       8.309  -1.693   6.424  1.00  0.00           O  
HETATM   44  C33 UNL     1       7.456  -1.765   4.177  1.00  0.00           C  
HETATM   45  O11 UNL     1      -3.709   1.391  -2.454  1.00  0.00           O  
HETATM   46  C34 UNL     1      -4.073   2.639  -1.954  1.00  0.00           C  
HETATM   47  O12 UNL     1      -3.138   3.252  -1.354  1.00  0.00           O  
HETATM   48  C35 UNL     1      -5.426   3.225  -2.102  1.00  0.00           C  
HETATM   49  C36 UNL     1      -6.079   3.513  -0.795  1.00  0.00           C  
HETATM   50  C37 UNL     1      -5.296   4.452   0.073  1.00  0.00           C  
HETATM   51  C38 UNL     1      -5.084   5.757  -0.556  1.00  0.00           C  
HETATM   52  O13 UNL     1      -5.552   6.060  -1.657  1.00  0.00           O  
HETATM   53  O14 UNL     1      -4.298   6.683   0.169  1.00  0.00           O  
HETATM   54  C39 UNL     1      -6.445   2.311  -0.017  1.00  0.00           C  
HETATM   55  O15 UNL     1      -7.625   2.045   0.299  1.00  0.00           O  
HETATM   56  O16 UNL     1      -5.469   1.417   0.397  1.00  0.00           O  
HETATM   57  H1  UNL     1      -5.924  -2.553   0.461  1.00  0.00           H  
HETATM   58  H2  UNL     1      -5.273  -4.215   0.752  1.00  0.00           H  
HETATM   59  H3  UNL     1      -6.987  -3.951   0.278  1.00  0.00           H  
HETATM   60  H4  UNL     1      -4.553  -4.258  -1.413  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.245  -4.415  -1.866  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.567  -2.062  -2.024  1.00  0.00           H  
HETATM   63  H7  UNL     1      -5.361  -2.650  -3.166  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.908  -0.417  -2.171  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.919  -1.103  -0.557  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.847  -1.931  -2.747  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.344  -3.599  -1.372  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.621  -2.385  -0.340  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.234  -2.952   0.030  1.00  0.00           H  
HETATM   70  H14 UNL     1      -1.283  -0.634  -1.244  1.00  0.00           H  
HETATM   71  H15 UNL     1      -1.558   1.683   2.546  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.279   1.442   2.016  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.688   0.645   4.268  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.589  -0.142   4.002  1.00  0.00           H  
HETATM   75  H19 UNL     1      -0.996  -1.477   2.857  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.773  -2.887   6.300  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.255  -2.765   2.569  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.839   1.636  -1.799  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.169   1.621  -4.268  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.646  -0.049  -4.254  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.634  -0.052  -5.154  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.860  -1.243  -4.191  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.702  -0.621  -2.512  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.588  -1.697  -3.314  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.389   1.009  -4.650  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.058   1.980  -5.274  1.00  0.00           H  
HETATM   87  H31 UNL     1       1.393   3.275  -3.973  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.047   3.978  -2.196  1.00  0.00           H  
HETATM   89  H33 UNL     1       1.836   3.149  -1.669  1.00  0.00           H  
HETATM   90  H34 UNL     1       1.223   1.490  -1.507  1.00  0.00           H  
HETATM   91  H35 UNL     1       3.455   2.694  -3.221  1.00  0.00           H  
HETATM   92  H36 UNL     1       2.995   0.929  -3.452  1.00  0.00           H  
HETATM   93  H37 UNL     1       4.991   1.288  -1.918  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.030   2.385  -0.925  1.00  0.00           H  
HETATM   95  H39 UNL     1       2.505   0.557  -0.232  1.00  0.00           H  
HETATM   96  H40 UNL     1       3.407  -0.611  -1.243  1.00  0.00           H  
HETATM   97  H41 UNL     1       4.022  -0.708   1.074  1.00  0.00           H  
HETATM   98  H42 UNL     1       3.890   1.323   1.920  1.00  0.00           H  
HETATM   99  H43 UNL     1       5.628  -1.355  -0.601  1.00  0.00           H  
HETATM  100  H44 UNL     1       6.281   0.291  -0.772  1.00  0.00           H  
HETATM  101  H45 UNL     1       7.744  -0.926   0.523  1.00  0.00           H  
HETATM  102  H46 UNL     1       7.872   0.935   1.483  1.00  0.00           H  
HETATM  103  H47 UNL     1       5.518  -1.697   2.515  1.00  0.00           H  
HETATM  104  H48 UNL     1       6.722  -3.958   1.854  1.00  0.00           H  
HETATM  105  H49 UNL     1       5.325  -3.261   0.864  1.00  0.00           H  
HETATM  106  H50 UNL     1       7.049  -3.077   0.291  1.00  0.00           H  
HETATM  107  H51 UNL     1       9.031  -2.337   1.346  1.00  0.00           H  
HETATM  108  H52 UNL     1      10.934  -2.531   2.847  1.00  0.00           H  
HETATM  109  H53 UNL     1      10.618  -2.227   5.289  1.00  0.00           H  
HETATM  110  H54 UNL     1       8.376  -0.779   6.875  1.00  0.00           H  
HETATM  111  H55 UNL     1       6.466  -1.549   4.544  1.00  0.00           H  
HETATM  112  H56 UNL     1      -6.089   2.492  -2.680  1.00  0.00           H  
HETATM  113  H57 UNL     1      -5.421   4.118  -2.760  1.00  0.00           H  
HETATM  114  H58 UNL     1      -7.094   4.015  -1.028  1.00  0.00           H  
HETATM  115  H59 UNL     1      -4.355   3.956   0.420  1.00  0.00           H  
HETATM  116  H60 UNL     1      -5.853   4.593   1.071  1.00  0.00           H  
HETATM  117  H61 UNL     1      -4.686   6.936   1.080  1.00  0.00           H  
HETATM  118  H62 UNL     1      -5.682   0.582   0.927  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6    7   66
CONECT    6   67   68   69
CONECT    7    8   20   70
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   71   72
CONECT   12   13   17   73
CONECT   13   14   74   75
CONECT   14   15   15   16
CONECT   16   76
CONECT   17   18   18   19
CONECT   19   77
CONECT   20   21   45   78
CONECT   21   22   79   80
CONECT   22   23   24   81
CONECT   23   82   83   84
CONECT   24   25   85   86
CONECT   25   26   27   87
CONECT   26   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99  100
CONECT   34   35   36  101
CONECT   35  102
CONECT   36   37   38  103
CONECT   37  104  105  106
CONECT   38   39   39   44
CONECT   39   40  107
CONECT   40   41   41  108
CONECT   41   42  109
CONECT   42   43   44   44
CONECT   43  110
CONECT   44  111
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49  112  113
CONECT   49   50   54  114
CONECT   50   51  115  116
CONECT   51   52   52   53
CONECT   53  117
CONECT   54   55   55   56
CONECT   56  118
END

HMDB0031826
     RDKit          3D
Fumonisin FP1
118118  0  0  0  0  0  0  0  0999 V2000
   -5.9300   -3.5935    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -3.7362   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -2.4441   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -1.3643   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.5533   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -2.6677   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.3084   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2060   -0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.3104    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.1257    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.8914    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.0362    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.8916    3.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.7869    4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -1.7766    5.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -2.6638    5.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.8091    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.5850    4.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.7975    2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.8143   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.6492   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.3716   -4.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.8617   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    1.4822   -4.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    2.5338   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    3.3547   -2.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.1988   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    1.7703   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.4641   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.3561   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.1031    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.2176    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -0.3972   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717   -0.6492    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.4917    1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -1.8086    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -3.1205    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -1.9256    2.8564 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.8339   -2.1958    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -2.3123    3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824   -2.1465    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252   -1.8689    5.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086   -1.6931    6.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.7652    4.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.3908   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    2.6389   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.2515   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    3.2252   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    3.5131   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    4.4520    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    5.7571   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    6.0604   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    6.6827    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453    2.3107   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    2.0448    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.4168    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -2.5535    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -4.2152    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -3.9514    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -4.2582   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -4.4154   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -2.0620   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -2.6498   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -0.4173   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -1.1026   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.9311   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -3.5991   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -2.3849   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.9524    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.6340   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    1.6832    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.4419    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.6451    4.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.1419    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.4773    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.8869    6.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -2.7653    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.6362   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.6209   -4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.0489   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.0520   -5.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.2433   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.6208   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.6971   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    1.0092   -4.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    1.9795   -5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    3.2753   -3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    3.9776   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.1487   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.4901   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.6937   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.9291   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.2884   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.3855   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5575   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.6112   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.7082    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.3228    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -1.3548   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    0.2907   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -0.9261    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.9350    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.6965    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -3.9577    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -3.2609    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -3.0774    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -2.3371    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -2.5310    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181   -2.2270    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.7792    6.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -1.5491    4.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    2.4916   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    4.1176   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    4.0146   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    3.9560    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    4.5932    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    6.9364    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    0.5822    0.9269 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
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 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
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 24 25  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
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 41 42  1  0
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 42 44  2  0
 20 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
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 49 54  1  0
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 44 38  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
 11 71  1  0
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 16 76  1  0
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 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
 39107  1  0
 40108  1  0
 41109  1  0
 43110  1  0
 44111  1  0
 48112  1  0
 48113  1  0
 49114  1  0
 50115  1  0
 50116  1  0
 53117  1  0
 56118  1  0
M  CHG  1  38   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Fumonisin FP(1)	HMDB
Fumonisin FP1	MeSH

Chemical Formula

C₃₉H₆₂NO₁₆

Average Molecular Weight

800.9067

Monoisotopic Molecular Weight

800.406859941

IUPAC Name

1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

Traditional Name

1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5,10-trihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium

CAS Registry Number

182063-58-7

SMILES

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

InChI Identifier

InChI=1S/C39H61NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13-14,22-29,31-32,37,41-42,44H,5-8,10-12,15-21H2,1-4H3,(H4-,43,45,46,47,48,51,52,53,54)/p+1

InChI Key

PUBXIIADYBXHSN-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031826)
Cytoplasm (HMDB: HMDB0031826)

Source

Endogenous

Endogenous (HMDB: HMDB0031826)

Exogenous

Food

Food (HMDB: HMDB0031826)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-0.95	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	286.6 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	197.82 m³·mol⁻¹	ChemAxon
Polarizability	83.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	272.343	30932474
DeepCCS	[M-H]-	270.312	30932474
DeepCCS	[M-2H]-	303.55	30932474
DeepCCS	[M+Na]+	278.084	30932474
AllCCS	[M+H]+	278.6	32859911
AllCCS	[M+H-H2O]+	278.4	32859911
AllCCS	[M+NH4]+	278.8	32859911
AllCCS	[M+Na]+	278.9	32859911
AllCCS	[M-H]-	276.2	32859911
AllCCS	[M+Na-2H]-	282.3	32859911
AllCCS	[M+HCOO]-	289.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fumonisin FP1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	7235.1	Standard polar	33892256
Fumonisin FP1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	3998.9	Standard non polar	33892256
Fumonisin FP1	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O	5269.7	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 FP1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin FP1 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	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 FP1 10V, Positive-QTOF	splash10-0udi-0000000290-28a014519339a965b11e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 20V, Positive-QTOF	splash10-0f89-2000000920-449f1510312468b53b64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 40V, Positive-QTOF	splash10-001l-8400003900-90358ceefdfc5c6d4b8f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 10V, Negative-QTOF	splash10-0002-0000000900-121511bc098c0fd09ab3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 20V, Negative-QTOF	splash10-0002-2200000900-12b3225569815c56e586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 40V, Negative-QTOF	splash10-052r-9000000100-c7e3053b297e0063f5f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 10V, Positive-QTOF	splash10-03di-0001002900-dcf7bce97762e2a0de05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 20V, Positive-QTOF	splash10-0c0a-3113009600-c0f35e21d10524d13d80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin FP1 40V, Positive-QTOF	splash10-006t-8914806300-28f53533cacb5d3c0ae3	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB008504

KNApSAcK ID

Not Available

Chemspider ID

8780810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10605443

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 FP1 (HMDB0031826)

MOL for HMDB0031826 (Fumonisin FP1)

3D MOL for HMDB0031826 (Fumonisin FP1)

3D SDF for HMDB0031826 (Fumonisin FP1)

3D-SDF for HMDB0031826 (Fumonisin FP1)

PDB for HMDB0031826 (Fumonisin FP1)

3D PDB for HMDB0031826 (Fumonisin FP1)

SMILES for HMDB0031826 (Fumonisin FP1)

INCHI for HMDB0031826 (Fumonisin FP1)

Structure for HMDB0031826 (Fumonisin FP1)

3D Structure for HMDB0031826 (Fumonisin FP1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra