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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:15 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029411

Secondary Accession Numbers

HMDB29411

Metabolite Identification

Common Name

Prebetanin

Description

Prebetanin belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Prebetanin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, prebetanin has been detected, but not quantified in, a few different foods, such as common beets, red beetroots, and root vegetables. This could make prebetanin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241218562D          

 43 46  0  0  0  0            999 V2000
    2.5368   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -1.2373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3406   -1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.1963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -0.6602    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  CHG  2   3  -1  24   1
M  END

HMDB0029411
     RDKit          3D
Prebetanin
 69 72  0  0  0  0  0  0  0  0999 V2000
  -10.7090   -0.8411    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390   -1.3021    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -2.6557    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -0.4791   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -1.0337   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2632   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -0.8242   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.1103   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.7262   -0.0704 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1002   -0.1580   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.8754   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    1.2203   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    2.2580   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.5810   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9907   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.4674    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.0381   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.9018    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -1.3987   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -0.3408   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -0.8016   -1.9715 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.9453   -1.5817   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207   -1.6465   -3.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    0.5591   -2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -0.2339    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -0.6635    1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.2726    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.7601    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    1.6328    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    2.8020    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.4496    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.8182    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.8564    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.0835    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -2.8539   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -3.0474   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.3537   -1.6803 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0382    1.1239   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3190    1.7861   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.4508    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    2.1813    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    3.3313    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    0.9171   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7936   -3.0403    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605   -2.1188    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -1.8755    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3585    1.4064   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5412   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0932   -1.7822    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.1647   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -1.8870   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.2785   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.5129    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -0.2207    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.7363    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    2.7008    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    1.7293    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    2.5303   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.9773    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.7740    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.3995    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.5475    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    1.1288   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.7861   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.6043   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    4.2094    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    1.3518   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43  4  1  0
 34  9  1  0
 32 10  1  0
 29 16  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2   9   1  37  -1
M  END


  Mrv0541 02241218562D          

 43 46  0  0  0  0            999 V2000
    2.5368   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -1.2373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3406   -1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3406   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0416   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1141   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5266   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1031   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.6291    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.1963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -0.6602    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  CHG  2   3  -1  24   1
M  END
> <DATABASE_ID>
HMDB0029411

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)

> <INCHI_KEY>
OZXPZOHWSFDUDY-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O16S

> <MOLECULAR_WEIGHT>
630.532

> <EXACT_MASS>
630.100303484

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.832528422145714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-3.3170309217493337

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.455473358451619

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3330235013287766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678996045385902

> <JCHEM_POLAR_SURFACE_AREA>
292.75

> <JCHEM_REFRACTIVITY>
159.69760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029411
     RDKit          3D
Prebetanin
 69 72  0  0  0  0  0  0  0  0999 V2000
  -10.7090   -0.8411    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390   -1.3021    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -2.6557    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -0.4791   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -1.0337   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2632   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -0.8242   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.1103   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.7262   -0.0704 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1002   -0.1580   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.8754   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    1.2203   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    2.2580   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.5810   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9907   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.4674    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.0381   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.9018    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -1.3987   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -0.3408   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -0.8016   -1.9715 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.9453   -1.5817   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207   -1.6465   -3.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    0.5591   -2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -0.2339    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -0.6635    1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.2726    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.7601    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    1.6328    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    2.8020    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.4496    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.8182    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.8564    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.0835    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -2.8539   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -3.0474   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.3537   -1.6803 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0382    1.1239   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3190    1.7861   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.4508    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    2.1813    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    3.3313    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    0.9171   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7936   -3.0403    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605   -2.1188    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -1.8755    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.9048   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4064   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5412   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.3548    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -1.7822    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.1647   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -1.8870   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.2785   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.5129    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -0.2207    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.7363    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    2.7008    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    1.7293    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    2.5303   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.9773    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.7740    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.3995    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.5475    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    1.1288   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.7861   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.6043   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    4.2094    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    1.3518   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43  4  1  0
 34  9  1  0
 32 10  1  0
 29 16  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2   9   1  37  -1
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       4.735  -4.928   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.042  -3.542   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.043  -2.310   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       2.502  -3.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.655  -4.697   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.192  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.116  -5.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.502  -4.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.502  -2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.811  -1.848   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.811  -5.004   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.428  -5.004   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.813  -4.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.583  -4.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.891  -3.696   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.738  -3.696   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.428  -6.314   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.813  -5.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.583  -5.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.891  -5.004   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.738  -5.004   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.116  -1.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.192  -2.695   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.655  -2.156   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0       2.040  -0.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.580  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.119   1.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.041   2.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.580   3.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.502   4.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.964   6.314   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.582   1.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.121   2.848   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.043   4.004   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       8.662   2.078   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.584   3.234   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.123   4.697   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.891  -6.314   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.039   4.543   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.814  -2.772   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      -7.738  -2.233   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0      -8.662  -1.925   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.045  -1.232   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   41                                                       
CONECT   17   18                                                            
CONECT   18   12   17   19                                                  
CONECT   19   18   20   38                                                  
CONECT   20   14   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23    6   22   24                                                  
CONECT   24    4   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   29   33                                                       
CONECT   35   36                                                            
CONECT   36   33   35   37                                                  
CONECT   37   36                                                            
CONECT   38   19                                                            
CONECT   39   30                                                            
CONECT   40   41                                                            
CONECT   41   16   40   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0029411
HETATM    1  O1  UNL     1     -10.709  -0.841   0.227  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.539  -1.302   0.225  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.387  -2.656   0.470  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.370  -0.479  -0.020  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.176  -1.034  -0.006  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.971  -0.263  -0.244  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.779  -0.824  -0.058  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.544  -0.110  -0.279  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.421  -0.726  -0.070  1.00  0.00           N1+
HETATM   10  C7  UNL     1      -1.100  -0.158  -0.244  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.660   0.875  -1.053  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.680   1.220  -1.022  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.115   2.258  -1.836  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.603   0.581  -0.218  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.924   0.991  -0.249  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.980   0.467   0.487  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.922  -0.038  -0.439  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.742  -0.902   0.267  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.881  -1.399  -0.586  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.650  -0.341  -1.022  1.00  0.00           O  
HETATM   21  S1  UNL     1       8.930  -0.802  -1.971  1.00  0.00           S  
HETATM   22  O7  UNL     1       9.945  -1.582  -1.180  1.00  0.00           O  
HETATM   23  O8  UNL     1       8.521  -1.646  -3.134  1.00  0.00           O  
HETATM   24  O9  UNL     1       9.702   0.559  -2.567  1.00  0.00           O  
HETATM   25  C14 UNL     1       6.187  -0.234   1.532  1.00  0.00           C  
HETATM   26  O10 UNL     1       7.445  -0.664   1.952  1.00  0.00           O  
HETATM   27  C15 UNL     1       6.100   1.273   1.422  1.00  0.00           C  
HETATM   28  O11 UNL     1       6.786   1.760   0.310  1.00  0.00           O  
HETATM   29  C16 UNL     1       4.643   1.633   1.232  1.00  0.00           C  
HETATM   30  O12 UNL     1       4.496   2.802   0.482  1.00  0.00           O  
HETATM   31  C17 UNL     1       1.124  -0.450   0.579  1.00  0.00           C  
HETATM   32  C18 UNL     1      -0.204  -0.818   0.571  1.00  0.00           C  
HETATM   33  C19 UNL     1      -0.969  -1.856   1.302  1.00  0.00           C  
HETATM   34  C20 UNL     1      -2.162  -2.083   0.373  1.00  0.00           C  
HETATM   35  C21 UNL     1      -1.745  -2.854  -0.812  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.534  -3.047  -1.019  1.00  0.00           O  
HETATM   37  O14 UNL     1      -2.684  -3.354  -1.680  1.00  0.00           O1-
HETATM   38  C22 UNL     1      -6.038   1.124  -0.685  1.00  0.00           C  
HETATM   39  C23 UNL     1      -7.319   1.786  -0.300  1.00  0.00           C  
HETATM   40  C24 UNL     1      -7.118   2.451   1.025  1.00  0.00           C  
HETATM   41  O15 UNL     1      -7.925   2.181   1.943  1.00  0.00           O  
HETATM   42  O16 UNL     1      -6.088   3.331   1.251  1.00  0.00           O  
HETATM   43  N2  UNL     1      -8.458   0.917  -0.278  1.00  0.00           N  
HETATM   44  H1  UNL     1      -9.794  -3.040   1.305  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.060  -2.119   0.190  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.791  -1.876   0.277  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.490   0.905  -0.612  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.358   1.406  -1.703  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.086   2.541  -1.842  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.745  -0.355   1.161  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.093  -1.782   0.548  1.00  0.00           H  
HETATM   52  H9  UNL     1       7.481  -2.165  -0.082  1.00  0.00           H  
HETATM   53  H10 UNL     1       6.427  -1.887  -1.478  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.567   1.279  -1.903  1.00  0.00           H  
HETATM   55  H12 UNL     1       5.484  -0.513   2.370  1.00  0.00           H  
HETATM   56  H13 UNL     1       7.593  -0.221   2.840  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.519   1.736   2.342  1.00  0.00           H  
HETATM   58  H15 UNL     1       6.552   2.701   0.186  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.178   1.729   2.234  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.576   2.530  -0.471  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.813  -0.977   1.223  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.409  -2.774   1.483  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.404  -1.399   2.224  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.005  -2.547   0.917  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.980   1.129  -1.802  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.225   1.786  -0.316  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.534   2.604  -1.044  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.138   4.209   1.720  1.00  0.00           H  
HETATM   69  H26 UNL     1      -9.402   1.352  -0.463  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5    5   43
CONECT    5    6   45
CONECT    6    7    7   38
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   34
CONECT   10   11   11   32
CONECT   11   12   48
CONECT   12   13   14   14
CONECT   13   49
CONECT   14   15   31
CONECT   15   16
CONECT   16   17   29   50
CONECT   17   18
CONECT   18   19   25   51
CONECT   19   20   52   53
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
CONECT   31   32   32   61
CONECT   32   33
CONECT   33   34   62   63
CONECT   34   35   64
CONECT   35   36   36   37
CONECT   38   39   65   66
CONECT   39   40   43   67
CONECT   40   41   41   42
CONECT   42   68
CONECT   43   69
END

HMDB0029411
     RDKit          3D
Prebetanin
 69 72  0  0  0  0  0  0  0  0999 V2000
  -10.7090   -0.8411    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390   -1.3021    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -2.6557    0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3702   -0.4791   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -1.0337   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.2632   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -0.8242   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.1103   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.7262   -0.0704 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1002   -0.1580   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.8754   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    1.2203   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    2.2580   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.5810   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9907   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.4674    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.0381   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.9018    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -1.3987   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -0.3408   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -0.8016   -1.9715 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.9453   -1.5817   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207   -1.6465   -3.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    0.5591   -2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -0.2339    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -0.6635    1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.2726    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.7601    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    1.6328    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    2.8020    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.4496    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.8182    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.8564    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.0835    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -2.8539   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -3.0474   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.3537   -1.6803 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.0382    1.1239   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3190    1.7861   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    2.4508    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    2.1813    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    3.3313    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585    0.9171   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7936   -3.0403    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605   -2.1188    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -1.8755    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.9048   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4064   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5412   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.3548    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -1.7822    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.1647   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -1.8870   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.2785   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.5129    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -0.2207    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.7363    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    2.7008    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    1.7293    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    2.5303   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.9773    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.7740    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.3995    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.5475    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    1.1288   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    1.7861   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.6043   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    4.2094    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    1.3518   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43  4  1  0
 34  9  1  0
 32 10  1  0
 29 16  1  0
  3 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2   9   1  37  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator
2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate	Generator
2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-({3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator

Chemical Formula

C₂₄H₂₆N₂O₁₆S

Average Molecular Weight

630.532

Monoisotopic Molecular Weight

630.100303484

IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

CAS Registry Number

13798-16-8

SMILES

OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O

InChI Identifier

InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)

InChI Key

OZXPZOHWSFDUDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Hexose monosaccharide
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Monosaccharide sulfate
Tricarboxylic acid or derivatives
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Oxane
Sulfuric acid monoester
Sulfate-ester
Hydropyridine
Benzenoid
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Amino acid or derivatives
Shiff base
Secondary alcohol
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organic zwitterion
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029411)
Cytoplasm (HMDB: HMDB0029411)

Cytoplasm (HMDB: HMDB0029411)
Extracellular (HMDB: HMDB0029411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029411)

Source

Endogenous

Endogenous (HMDB: HMDB0029411)

Plant

Plant (HMDB: HMDB0029411)

Exogenous

Food

Food (HMDB: HMDB0029411)

Vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)

Root vegetable

Root vegetables (FooDB: FOOD00873)
Red beetroot (FooDB: FOOD00264)

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	0.86 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-3.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	292.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.7 m³·mol⁻¹	ChemAxon
Polarizability	57.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.404	30932474
DeepCCS	[M-H]-	225.579	30932474
DeepCCS	[M-2H]-	258.818	30932474
DeepCCS	[M+Na]+	233.01	30932474
AllCCS	[M+H]+	227.3	32859911
AllCCS	[M+H-H2O]+	226.4	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.2	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	222.5	32859911
AllCCS	[M+HCOO]-	224.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prebetanin	OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O	9085.0	Standard polar	33892256
Prebetanin	OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O	3325.5	Standard non polar	33892256
Prebetanin	OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O	5716.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prebetanin,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5428.9	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #2	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5422.6	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5430.5	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5367.1	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5388.3	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O	5432.5	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5430.3	Semi standard non polar	33892256
Prebetanin,1TMS,isomer #8	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	5353.8	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #1	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	5374.9	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5308.7	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #11	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	5376.3	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #12	C[Si](C)(C)OC1C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5347.9	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #13	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5292.7	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5383.6	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5281.5	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5318.6	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5347.2	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5286.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5289.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5367.6	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5226.3	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5272.1	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5213.3	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5321.3	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5306.9	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5227.8	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #26	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C1O	5359.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O	5305.1	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #28	C[Si](C)(C)OS(=O)(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5260.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5273.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5308.3	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O[Si](C)(C)C	5389.4	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5354.6	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5300.8	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5370.1	Semi standard non polar	33892256
Prebetanin,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5278.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5307.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5277.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5248.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5205.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5116.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5177.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5154.8	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5241.6	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5213.6	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5171.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #19	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5299.1	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5191.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O[Si](C)(C)C	5283.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #21	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5221.3	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5313.1	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5196.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5231.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5273.7	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5253.1	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5199.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5127.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5182.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5224.7	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5159.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5234.7	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5218.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5176.8	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #34	C[Si](C)(C)OC1C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	5295.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #35	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	5271.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #36	C[Si](C)(C)OC1C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5226.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5207.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5242.6	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5283.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #4	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5331.4	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5263.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5135.7	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5187.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5162.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5219.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5172.3	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	5213.6	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5134.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5189.3	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #49	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5171.3	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #5	C[Si](C)(C)OC1C(COS(=O)(=O)O[Si](C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	5286.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	5137.1	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	5090.7	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	5127.3	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5226.0	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5188.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	5148.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #56	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O[Si](C)(C)C)C(O)C1O	5239.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #6	C[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	5271.9	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5325.5	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5184.2	Semi standard non polar	33892256
Prebetanin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5221.8	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5661.7	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5646.7	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5648.6	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5610.3	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5619.1	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O	5659.1	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5687.6	Semi standard non polar	33892256
Prebetanin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	5633.3	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C(C)(C)C	5785.4	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5703.7	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C1O	5783.0	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5776.6	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5740.1	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5765.2	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5676.9	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5697.7	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5769.3	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5730.4	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5684.4	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5760.5	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5630.5	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5708.7	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5689.3	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5715.3	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5729.1	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5705.8	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	5790.2	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O	5756.5	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5721.4	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5686.3	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5719.0	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(COS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5799.0	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5793.9	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)O)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5761.1	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5749.5	Semi standard non polar	33892256
Prebetanin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5674.7	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 - Prebetanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-3933052000-52865dfdf3c8c16e8d7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prebetanin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - Prebetanin 10V, Positive-QTOF	splash10-001i-0000009000-f06ba74c872c3030317e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 20V, Positive-QTOF	splash10-000i-0000029000-7a807385dfb142fc8bb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 40V, Positive-QTOF	splash10-001c-2945335000-b5dcbe62cbfcea8e4b1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 10V, Negative-QTOF	splash10-004i-0000009000-4608c2229b8f5d6fe949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 20V, Negative-QTOF	splash10-004i-2100009000-0f99adf1275ccea29206	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 40V, Negative-QTOF	splash10-053u-9300000000-a82b8cf32073b05102a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 10V, Negative-QTOF	splash10-004u-1006049000-dc43c4f6b5eb112f5b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 20V, Negative-QTOF	splash10-000f-3309052000-58baa4a90c3208639a4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 40V, Negative-QTOF	splash10-0007-9606140000-22df8e1c94c0fa18450c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 10V, Positive-QTOF	splash10-0019-0009037000-47ee25c626fa5e8e690c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 20V, Positive-QTOF	splash10-053i-0205390000-a8fe56edc295f8e2f085	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prebetanin 40V, Positive-QTOF	splash10-000g-1509110000-bfa6cace5d8d6d9beea8	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4481056

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 Prebetanin (HMDB0029411)

MOL for HMDB0029411 (Prebetanin)

3D MOL for HMDB0029411 (Prebetanin)

3D SDF for HMDB0029411 (Prebetanin)

3D-SDF for HMDB0029411 (Prebetanin)

PDB for HMDB0029411 (Prebetanin)

3D PDB for HMDB0029411 (Prebetanin)

SMILES for HMDB0029411 (Prebetanin)

INCHI for HMDB0029411 (Prebetanin)

Structure for HMDB0029411 (Prebetanin)

3D Structure for HMDB0029411 (Prebetanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra