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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:01 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034699

Secondary Accession Numbers

HMDB34699

Metabolite Identification

Common Name

Fumonisin A2

Description

Fumonisin A2 belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. Based on a literature review very few articles have been published on Fumonisin A2.

Structure

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

  Mrv0541 02241216222D          

 52 51  0  0  0  0            999 V2000
   -5.2771   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    0.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5860   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    3.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    3.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 51  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0034699
     RDKit          3D
Fumonisin A2
113112  0  0  0  0  0  0  0  0999 V2000
   -7.1777    3.0069   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    1.9527   -3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622    0.7840   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.2184   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.0777   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.5117   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    0.5418   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.5814    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    2.8630    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    3.0379   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    3.9824    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    3.8140    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    5.0060    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    6.2651    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    6.3105    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    7.4728    2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    2.5841    2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.8807    2.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    2.2212    2.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.5229   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    0.0898    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.9124    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.8480    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.4771    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.5468    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.3757    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.7055    1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.6303    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.7059    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -1.8523    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -3.0805    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106   -0.8853    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    0.5260    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    0.7438   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463    1.4148    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    2.8326    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    1.0154   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443    0.6047   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9351    0.2120   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948    0.5675    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.5694   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.8653   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -3.0469    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -3.9814   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -5.2030   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -4.8802   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -6.0828   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -7.1666   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028   -5.9943   -1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -5.6731    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -5.7027    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -6.0992    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    3.7049   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    3.5229   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6075    2.4338   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.6407   -4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    2.3687   -4.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716    0.2953   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    0.0614   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.9963   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    1.6760   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.6927   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -1.5923   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4109    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -0.0841   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.9688   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    3.9446    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    4.9215    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    3.7388    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    5.0459    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313    4.7442    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    8.3576    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043    2.2359    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.9412    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    0.6312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.8572    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.6015    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.9287    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.9170    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.5193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.1779    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -1.3849    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.5981    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    0.6518    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.3467    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    0.2405    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.7251    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.4850    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.3758    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.9299   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -2.6947    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -1.5233    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -2.0138   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.1930    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -1.0782    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544   -1.1580   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    0.9308    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    0.1221   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.3548    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    2.8472   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259    3.4960   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    3.1988    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    1.0247   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015    0.8960   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.4016   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977   -0.8337   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -4.2177   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.6116   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -5.9998   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9556   -4.0255   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241216222D          

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M  END
> <DATABASE_ID>
HMDB0034699

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)

> <INCHI_KEY>
GQCJWFPDXATUKS-UHFFFAOYSA-N

> <FORMULA>
C36H61NO15

> <MOLECULAR_WEIGHT>
747.8672

> <EXACT_MASS>
747.404120287

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
80.26103188746066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
3.1249480719999996

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.045928489756033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587936131489396

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5553224610200304

> <JCHEM_POLAR_SURFACE_AREA>
271.35999999999996

> <JCHEM_REFRACTIVITY>
183.4800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034699
     RDKit          3D
Fumonisin A2
113112  0  0  0  0  0  0  0  0999 V2000
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   -0.5761    0.6312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.8572    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.6015    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3474   -1.9170    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.5193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2368   -0.9299   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -2.6947    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -1.5233    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -2.0138   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4091   -1.0782    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544   -1.1580   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5324    0.1221   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.3548    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    2.8472   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259    3.4960   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    3.1988    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    1.0247   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015    0.8960   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.4016   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977   -0.8337   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -4.2177   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.6116   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -5.9998   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -4.6017   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -4.0255   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887   -6.0144   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -6.4077    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -9.851  -4.463   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.774  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.159  -4.002   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.006   0.614   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.774   1.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.619   2.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.777   0.614   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.391   1.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.545   2.923   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.772  -0.922   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.387  -1.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.387  -3.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.464  -4.463   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.158  -3.078   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.158  -1.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.543  -0.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.774  -1.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.159  -1.077   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.546  -1.539   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.777  -0.461   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.161  -3.078   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.463   0.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.230  -1.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.770  -1.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.002  -0.922   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.463   0.614   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.001  -2.154   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.385  -1.230   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.385   0.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.770   1.230   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.155   0.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.387   1.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.772   0.614   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.772  -0.922   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.004   1.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.389   0.614   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.543  -0.922   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.848  -4.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.002  -5.695   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.770  -6.464   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.385  -5.695   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.154   0.769   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.386   1.692   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.770   3.078   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.385   3.694   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.001   3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.385   4.001   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.385   5.541   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.770   3.386   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.617   6.464   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.539   5.387   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.078   5.848   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2                                                            
CONECT    4    5    8                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23                                                            
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   11   24   26                                                  
CONECT   26   25   43                                                       
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36    5   35   37                                                  
CONECT   37   36                                                            
CONECT   38   12   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   26   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   51                                                            
CONECT   51   45   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

COMPND    HMDB0034699
HETATM    1  C1  UNL     1      -7.178   3.007  -2.878  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.745   1.953  -3.875  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.162   0.784  -3.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.990   1.218  -2.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.382   0.078  -1.454  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.378  -0.512  -0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.154   0.542  -0.737  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.490   1.581   0.148  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.997   2.863   0.004  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.203   3.038  -0.977  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.348   3.982   0.907  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.705   3.814   1.523  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.042   5.006   2.411  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.089   6.265   1.668  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.965   6.311   0.433  1.00  0.00           O  
HETATM   16  O4  UNL     1      -5.282   7.473   2.359  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.829   2.584   2.360  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.869   1.881   2.668  1.00  0.00           O  
HETATM   19  O6  UNL     1      -6.093   2.221   2.813  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.390  -0.523  -0.012  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.245   0.090   0.756  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.419  -0.912   1.456  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.235  -1.848   0.504  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.421  -0.477   2.566  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.441   0.547   2.450  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.627   0.376   1.573  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.590  -0.706   1.925  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.712  -0.630   0.850  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.689  -1.706   1.167  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.877  -1.852   0.297  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.523  -3.081   0.831  1.00  0.00           O  
HETATM   32  C25 UNL     1       8.011  -0.885   0.462  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.660   0.526   0.274  1.00  0.00           C  
HETATM   34  O8  UNL     1       7.103   0.744  -0.974  1.00  0.00           O  
HETATM   35  C27 UNL     1       8.946   1.415   0.340  1.00  0.00           C  
HETATM   36  C28 UNL     1       8.456   2.833   0.122  1.00  0.00           C  
HETATM   37  N1  UNL     1       9.782   1.015  -0.752  1.00  0.00           N  
HETATM   38  C29 UNL     1      11.144   0.605  -0.594  1.00  0.00           C  
HETATM   39  C30 UNL     1      11.935   0.212  -1.796  1.00  0.00           C  
HETATM   40  O9  UNL     1      11.695   0.568   0.537  1.00  0.00           O  
HETATM   41  O10 UNL     1      -2.073  -1.569  -0.866  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.611  -2.865  -0.696  1.00  0.00           C  
HETATM   43  O11 UNL     1      -3.392  -3.047   0.260  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.284  -3.981  -1.597  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.122  -5.203  -1.323  1.00  0.00           C  
HETATM   46  C34 UNL     1      -4.576  -4.880  -1.548  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.432  -6.083  -1.290  1.00  0.00           C  
HETATM   48  O12 UNL     1      -4.915  -7.167  -0.963  1.00  0.00           O  
HETATM   49  O13 UNL     1      -6.803  -5.994  -1.414  1.00  0.00           O  
HETATM   50  C36 UNL     1      -2.941  -5.673   0.084  1.00  0.00           C  
HETATM   51  O14 UNL     1      -3.856  -5.703   0.929  1.00  0.00           O  
HETATM   52  O15 UNL     1      -1.667  -6.099   0.458  1.00  0.00           O  
HETATM   53  H1  UNL     1      -7.938   3.705  -3.274  1.00  0.00           H  
HETATM   54  H2  UNL     1      -6.265   3.523  -2.516  1.00  0.00           H  
HETATM   55  H3  UNL     1      -7.608   2.434  -2.006  1.00  0.00           H  
HETATM   56  H4  UNL     1      -7.626   1.641  -4.444  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.986   2.369  -4.576  1.00  0.00           H  
HETATM   58  H6  UNL     1      -6.972   0.295  -2.546  1.00  0.00           H  
HETATM   59  H7  UNL     1      -5.809   0.061  -3.876  1.00  0.00           H  
HETATM   60  H8  UNL     1      -5.317   1.996  -1.541  1.00  0.00           H  
HETATM   61  H9  UNL     1      -4.231   1.676  -2.925  1.00  0.00           H  
HETATM   62  H10 UNL     1      -4.092  -0.693  -2.194  1.00  0.00           H  
HETATM   63  H11 UNL     1      -5.479  -1.592  -0.719  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.040  -0.411   0.550  1.00  0.00           H  
HETATM   65  H13 UNL     1      -6.392  -0.084  -0.652  1.00  0.00           H  
HETATM   66  H14 UNL     1      -2.478   0.969  -1.562  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.577   3.945   1.753  1.00  0.00           H  
HETATM   68  H16 UNL     1      -3.230   4.922   0.352  1.00  0.00           H  
HETATM   69  H17 UNL     1      -5.453   3.739   0.718  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.244   5.046   3.202  1.00  0.00           H  
HETATM   71  H19 UNL     1      -6.031   4.744   2.885  1.00  0.00           H  
HETATM   72  H20 UNL     1      -5.151   8.358   1.881  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.304   2.236   3.806  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.104  -0.941   0.756  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.576   0.631   0.018  1.00  0.00           H  
HETATM   76  H24 UNL     1      -1.705   0.857   1.410  1.00  0.00           H  
HETATM   77  H25 UNL     1      -1.250  -1.601   1.946  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.084  -2.929   0.623  1.00  0.00           H  
HETATM   79  H27 UNL     1       1.347  -1.917   0.642  1.00  0.00           H  
HETATM   80  H28 UNL     1       0.151  -1.519  -0.565  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.272  -0.178   3.420  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.933  -1.385   3.040  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.043   1.598   2.326  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.910   0.652   3.504  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.225   1.347   1.577  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.357   0.241   0.496  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.218  -1.725   1.894  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.158  -0.485   2.869  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.090   0.376   0.801  1.00  0.00           H  
HETATM   90  H38 UNL     1       4.237  -0.930  -0.141  1.00  0.00           H  
HETATM   91  H39 UNL     1       5.143  -2.695   1.257  1.00  0.00           H  
HETATM   92  H40 UNL     1       6.070  -1.523   2.224  1.00  0.00           H  
HETATM   93  H41 UNL     1       6.691  -2.014  -0.769  1.00  0.00           H  
HETATM   94  H42 UNL     1       8.267  -3.193   0.177  1.00  0.00           H  
HETATM   95  H43 UNL     1       8.409  -1.078   1.512  1.00  0.00           H  
HETATM   96  H44 UNL     1       8.854  -1.158  -0.253  1.00  0.00           H  
HETATM   97  H45 UNL     1       7.062   0.931   1.097  1.00  0.00           H  
HETATM   98  H46 UNL     1       7.532   0.122  -1.618  1.00  0.00           H  
HETATM   99  H47 UNL     1       9.405   1.355   1.325  1.00  0.00           H  
HETATM  100  H48 UNL     1       7.723   2.847  -0.734  1.00  0.00           H  
HETATM  101  H49 UNL     1       9.326   3.496  -0.084  1.00  0.00           H  
HETATM  102  H50 UNL     1       7.912   3.199   1.036  1.00  0.00           H  
HETATM  103  H51 UNL     1       9.381   1.025  -1.705  1.00  0.00           H  
HETATM  104  H52 UNL     1      11.602   0.896  -2.633  1.00  0.00           H  
HETATM  105  H53 UNL     1      12.997   0.402  -1.604  1.00  0.00           H  
HETATM  106  H54 UNL     1      11.698  -0.834  -2.084  1.00  0.00           H  
HETATM  107  H55 UNL     1      -1.191  -4.218  -1.534  1.00  0.00           H  
HETATM  108  H56 UNL     1      -2.435  -3.612  -2.638  1.00  0.00           H  
HETATM  109  H57 UNL     1      -2.810  -6.000  -2.041  1.00  0.00           H  
HETATM  110  H58 UNL     1      -4.767  -4.602  -2.620  1.00  0.00           H  
HETATM  111  H59 UNL     1      -4.956  -4.025  -0.968  1.00  0.00           H  
HETATM  112  H60 UNL     1      -7.189  -6.014  -2.354  1.00  0.00           H  
HETATM  113  H61 UNL     1      -1.406  -6.408   1.375  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    7   62
CONECT    6   63   64   65
CONECT    7    8   20   66
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   67   68
CONECT   12   13   17   69
CONECT   13   14   70   71
CONECT   14   15   15   16
CONECT   16   72
CONECT   17   18   18   19
CONECT   19   73
CONECT   20   21   41   74
CONECT   21   22   75   76
CONECT   22   23   24   77
CONECT   23   78   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   32   93
CONECT   31   94
CONECT   32   33   95   96
CONECT   33   34   35   97
CONECT   34   98
CONECT   35   36   37   99
CONECT   36  100  101  102
CONECT   37   38  103
CONECT   38   39   40   40
CONECT   39  104  105  106
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  107  108
CONECT   45   46   50  109
CONECT   46   47  110  111
CONECT   47   48   48   49
CONECT   49  112
CONECT   50   51   51   52
CONECT   52  113
END

HMDB0034699
     RDKit          3D
Fumonisin A2
113112  0  0  0  0  0  0  0  0999 V2000
   -7.1777    3.0069   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    1.9527   -3.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622    0.7840   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    1.2184   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.0777   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.5117   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    0.5418   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.5814    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    2.8630    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    3.0379   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    3.9824    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    3.8140    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    5.0060    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    6.2651    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    6.3105    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    7.4728    2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    2.5841    2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.8807    2.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    2.2212    2.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.5229   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    0.0898    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.9124    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.8480    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.4771    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.5468    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.3757    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.7055    1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.6303    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.7059    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -1.8523    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -3.0805    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106   -0.8853    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    0.5260    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    0.7438   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463    1.4148    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    2.8326    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    1.0154   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443    0.6047   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9351    0.2120   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948    0.5675    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -1.5694   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.8653   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -3.0469    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -3.9814   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -5.2030   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -4.8802   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -6.0828   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -7.1666   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028   -5.9943   -1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412   -5.6731    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -5.7027    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -6.0992    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    3.7049   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    3.5229   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6075    2.4338   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.6407   -4.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    2.3687   -4.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716    0.2953   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    0.0614   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.9963   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    1.6760   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.6927   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -1.5923   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4109    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -0.0841   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.9688   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    3.9446    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    4.9215    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    3.7388    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    5.0459    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313    4.7442    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    8.3576    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043    2.2359    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.9412    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    0.6312    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.8572    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.6015    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.9287    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.9170    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.5193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.1779    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -1.3849    3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.5981    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    0.6518    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.3467    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    0.2405    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.7251    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.4850    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.3758    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.9299   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -2.6947    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -1.5233    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -2.0138   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.1930    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -1.0782    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544   -1.1580   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    0.9308    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    0.1221   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.3548    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    2.8472   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259    3.4960   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    3.1988    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    1.0247   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015    0.8960   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.4016   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977   -0.8337   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -4.2177   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.6116   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -5.9998   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -4.6017   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -4.0255   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887   -6.0144   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -6.4077    1.3753 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
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  7 20  1  0
 20 21  1  0
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 24 25  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	HMDB
Fumonisin a2	MeSH

Chemical Formula

C₃₆H₆₁NO₁₅

Average Molecular Weight

747.8672

Monoisotopic Molecular Weight

747.404120287

IUPAC Name

2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

117415-47-1

SMILES

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

InChI Identifier

InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)

InChI Key

GQCJWFPDXATUKS-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
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen 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: HMDB0034699)

Exogenous

Food

Food (HMDB: HMDB0034699)

Exogenous (HMDB: HMDB0034699)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034699)

Role

Biological role

Energy source (HMDB: HMDB0034699)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034699)

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	0.0099 g/L	ALOGPS
logP	1.19	ALOGPS
logP	3.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-0.56	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	271.36 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	183.48 m³·mol⁻¹	ChemAxon
Polarizability	80.26 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]+	273.661	31661259
DarkChem	[M-H]-	257.35	31661259
DeepCCS	[M+H]+	273.01	30932474
DeepCCS	[M-H]-	271.114	30932474
DeepCCS	[M-2H]-	304.355	30932474
DeepCCS	[M+Na]+	278.739	30932474
AllCCS	[M+H]+	271.6	32859911
AllCCS	[M+H-H2O]+	271.2	32859911
AllCCS	[M+NH4]+	272.0	32859911
AllCCS	[M+Na]+	272.1	32859911
AllCCS	[M-H]-	271.2	32859911
AllCCS	[M+Na-2H]-	277.2	32859911
AllCCS	[M+HCOO]-	283.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fumonisin A2	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O	6552.3	Standard polar	33892256
Fumonisin A2	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O	4052.1	Standard non polar	33892256
Fumonisin A2	CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O	4817.7	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 A2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ei-9640162700-8cecf28c0c0d6e59e122	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fumonisin A2 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 , negative-QTOF	splash10-0a4i-0900020200-45e29306feb1c501ae8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 , positive-QTOF	splash10-02wj-1319000400-9a33ce205b561c0ecea1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 , positive-QTOF	splash10-00di-0000310900-777eb000679009a3d823	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 40V, Negative-QTOF	splash10-0a4i-0900000000-472222693f5685cce9d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 20V, Negative-QTOF	splash10-0002-0100020900-0a4c94fd549768196302	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 10V, Positive-QTOF	splash10-000t-0000000900-906d678a5852f713afc8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 20V, Positive-QTOF	splash10-001j-0005010900-4b4ba595c172b5b74b6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 10V, Negative-QTOF	splash10-0002-0000000900-0f5e183b06c3bf6de577	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fumonisin A2 40V, Positive-QTOF	splash10-00n0-0619000000-31066408920b8550813b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 10V, Positive-QTOF	splash10-01q9-0100035900-d31067a44dfa334e882c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 20V, Positive-QTOF	splash10-001i-1100059500-4b04f05a27520197a1ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 40V, Positive-QTOF	splash10-01xc-4220296100-b0da06ddda0cdf88d512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 10V, Negative-QTOF	splash10-0faj-0300047900-6ece42a3d7b117cf0e28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 20V, Negative-QTOF	splash10-008i-2400059300-325dc996c6d28ecbc279	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 40V, Negative-QTOF	splash10-0a6r-9700262100-672c99f2e54deb5171f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 10V, Negative-QTOF	splash10-005j-2600005900-eba0a1ecb125edc70f2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 20V, Negative-QTOF	splash10-0a59-4900056300-0d6a9e7442aadb1ec113	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 40V, Negative-QTOF	splash10-0a4i-7900101000-d5e54df24c59c330bc56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 10V, Positive-QTOF	splash10-001i-0000101900-27cba96d223097e99838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 20V, Positive-QTOF	splash10-001i-3310031900-95523389cd3b7c418787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fumonisin A2 40V, Positive-QTOF	splash10-0005-6519011100-80ae6fffeef24ff6dd2d	2021-09-22	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

FDB013232

KNApSAcK ID

C00056556

Chemspider ID

22369843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14077782

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 A2 (HMDB0034699)

MOL for HMDB0034699 (Fumonisin A2)

3D MOL for HMDB0034699 (Fumonisin A2)

3D SDF for HMDB0034699 (Fumonisin A2)

3D-SDF for HMDB0034699 (Fumonisin A2)

PDB for HMDB0034699 (Fumonisin A2)

3D PDB for HMDB0034699 (Fumonisin A2)

SMILES for HMDB0034699 (Fumonisin A2)

INCHI for HMDB0034699 (Fumonisin A2)

Structure for HMDB0034699 (Fumonisin A2)

3D Structure for HMDB0034699 (Fumonisin A2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra