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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:38 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032911

Secondary Accession Numbers

HMDB32911

Metabolite Identification

Common Name

Isoorientin 2''-[feruloyl-(->6)-glucoside]

Description

Isoorientin 2''-[feruloyl-(->6)-glucoside] belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Isoorientin 2''-[feruloyl-(->6)-glucoside] has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make isoorientin 2''-[feruloyl-(->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoorientin 2''-[feruloyl-(->6)-glucoside].

Structure

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

  Mrv0541 05061306472D          

 56 61  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  2  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26  7  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
 28 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 38 12  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  2  0  0  0  0
 43 20  1  0  0  0  0
 44 26  2  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51  1  1  0  0  0  0
 51 22  1  0  0  0  0
 52 13  1  0  0  0  0
 52 26  1  0  0  0  0
 53 21  1  0  0  0  0
 53 23  1  0  0  0  0
 54 24  1  0  0  0  0
 54 35  1  0  0  0  0
 55 25  1  0  0  0  0
 55 37  1  0  0  0  0
 56 36  1  0  0  0  0
 56 37  1  0  0  0  0
M  END

HMDB0032911
     RDKit          3D
Isoorientin 2''-[feruloyl-(->6)-glucoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.3510   -4.2265    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   -3.3953    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -2.0561    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -1.4274    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054   -0.0753    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    0.4579    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    1.5647   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.8138    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.8696   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.9186    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.5049    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.2712    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2695    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.5913    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.5665    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.7433    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    1.5372    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.0394    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    1.7980    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    2.9347    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.4940   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    0.3967   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.1202   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4987   -0.9252   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8576   -1.0579   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371   -0.7697   -4.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3857   -0.9945   -4.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3879   -1.4939   -4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6769   -1.7535   -4.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -1.7891   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1223   -2.2893   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591   -1.5546   -2.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.7431   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -1.4978   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.2141   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.3922   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.0524   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.9279   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    2.9178    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    3.4073    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    4.8469    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    5.2693    3.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.5576    3.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    3.2294    4.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.3509    2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.3945    3.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.5786   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.8379    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.8711   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.7213   -1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.5885   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.9106   -0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1396    0.7130    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369    0.0796    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092   -1.2486    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8393   -1.8339    0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8275   -4.0296    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -2.0491    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.2503    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    2.2853   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.4847    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    1.1601    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.2966    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.0561    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.2766    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    1.6067   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    3.2531    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    2.0917   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -0.3585   -4.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6037   -0.7612   -5.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3501   -2.1440   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0467   -2.5542   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6304   -1.7721   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -2.6005   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.1386   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    3.2480    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    5.4212    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    5.3200    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    5.4609    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.2575    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    3.1931    3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    1.6339    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.3274    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.2725   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -3.4446   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.3667    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -3.3081   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.0449   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.3648   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    1.7503   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.6715    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8431   -2.8546    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
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  5 53  2  0
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 55  3  1  0
 51 12  1  0
 45 16  1  0
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 56 94  1  0
M  END

  Mrv0541 05061306472D          

 56 61  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  2  0  0  0  0
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 15  4  1  0  0  0  0
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 16  6  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032911

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+

> <INCHI_KEY>
BKAKNBQTKDWIDR-XVNBXDOJSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.6862

> <EXACT_MASS>
786.200729034

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81227636971536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.4476213919999991

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.471739990706283

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1964037372814715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347

> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007

> <JCHEM_REFRACTIVITY>
188.43820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032911
     RDKit          3D
Isoorientin 2''-[feruloyl-(->6)-glucoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.3510   -4.2265    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   -3.3953    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -2.0561    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0054   -0.0753    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    0.4579    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    1.5647   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.8138    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.8696   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8098    0.5049    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.2712    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2695    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.5913    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8576   -1.0579   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3857   -0.9945   -4.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4405   -1.7431   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6559    4.8469    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    5.2693    3.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6277    3.2294    4.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.3509    2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.3945    3.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0171   -0.4847    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2712    1.2966    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9619    1.6067   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    3.2531    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    2.0917   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -0.3585   -4.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3501   -2.1440   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6259    5.3200    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    5.4609    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.2575    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    3.1931    3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    1.6339    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.3274    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.2725   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -3.4446   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.3667    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -3.3081   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.0449   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.3648   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    1.7503   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.6715    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8431   -2.8546    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 51 12  1  0
 45 16  1  0
 37 18  1  0
 36 22  1  0
 32 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  0
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 21 70  1  0
 26 71  1  0
 27 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 38 77  1  0
 40 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
 54 93  1  0
 56 94  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   51                                                            
CONECT    2    5   14                                                       
CONECT    3    7   14                                                       
CONECT    4    6   15                                                       
CONECT    5    2   17                                                       
CONECT    6    4   16                                                       
CONECT    7    3   26                                                       
CONECT    8   14   22                                                       
CONECT    9   15   18                                                       
CONECT   10   19   21                                                       
CONECT   11   20   23                                                       
CONECT   12   24   38                                                       
CONECT   13   25   52                                                       
CONECT   14    2    3    8                                                  
CONECT   15    4    9   21                                                  
CONECT   16    6   18   39                                                  
CONECT   17    5   22   40                                                  
CONECT   18    9   16   41                                                  
CONECT   19   10   27   42                                                  
CONECT   20   11   28   43                                                  
CONECT   21   10   15   53                                                  
CONECT   22    8   17   51                                                  
CONECT   23   11   27   53                                                  
CONECT   24   12   29   54                                                  
CONECT   25   13   30   55                                                  
CONECT   26    7   44   52                                                  
CONECT   27   19   23   31                                                  
CONECT   28   20   31   35                                                  
CONECT   29   24   33   45                                                  
CONECT   30   25   32   46                                                  
CONECT   31   27   28   47                                                  
CONECT   32   30   34   48                                                  
CONECT   33   29   36   49                                                  
CONECT   34   32   37   50                                                  
CONECT   35   28   36   54                                                  
CONECT   36   33   35   56                                                  
CONECT   37   34   55   56                                                  
CONECT   38   12                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   26                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51    1   22                                                       
CONECT   52   13   26                                                       
CONECT   53   21   23                                                       
CONECT   54   24   35                                                       
CONECT   55   25   37                                                       
CONECT   56   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0032911
HETATM    1  C1  UNL     1       9.351  -4.227   0.710  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.476  -3.395   0.644  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.439  -2.056   0.475  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.174  -1.427   0.423  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.005  -0.075   0.238  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.665   0.458   0.325  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.122   1.565  -0.025  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.666   1.814   0.246  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.120   2.870  -0.112  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.936   0.919   0.879  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.810   0.505   1.402  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.557   0.271   0.555  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.650  -0.270   1.440  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.442  -0.591   0.875  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.234   0.566   0.573  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.409   0.743   1.396  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.446   1.537   0.834  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.758   1.039   0.362  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.912   1.798   0.496  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.993   2.935   1.298  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.093   1.494  -0.138  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.219   0.397  -0.958  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.332   0.120  -1.562  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.499  -0.925  -2.380  1.00  0.00           C  
HETATM   25  C18 UNL     1      -8.858  -1.058  -2.974  1.00  0.00           C  
HETATM   26  C19 UNL     1      -9.137  -0.770  -4.303  1.00  0.00           C  
HETATM   27  C20 UNL     1     -10.386  -0.994  -4.810  1.00  0.00           C  
HETATM   28  C21 UNL     1     -11.388  -1.494  -4.041  1.00  0.00           C  
HETATM   29  O8  UNL     1     -12.677  -1.753  -4.490  1.00  0.00           O  
HETATM   30  C22 UNL     1     -11.124  -1.789  -2.683  1.00  0.00           C  
HETATM   31  O9  UNL     1     -12.122  -2.289  -1.886  1.00  0.00           O  
HETATM   32  C23 UNL     1      -9.859  -1.555  -2.216  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.440  -1.743  -2.585  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.220  -1.498  -1.957  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.230  -2.214  -2.107  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.110  -0.392  -1.118  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.920  -0.052  -0.460  1.00  0.00           C  
HETATM   38  O11 UNL     1      -2.913  -0.928  -0.701  1.00  0.00           O  
HETATM   39  O12 UNL     1      -2.477   2.918   0.950  1.00  0.00           O  
HETATM   40  C28 UNL     1      -1.604   3.407   1.853  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.656   4.847   2.080  1.00  0.00           C  
HETATM   42  O13 UNL     1      -0.795   5.269   3.123  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.459   2.558   3.071  1.00  0.00           C  
HETATM   44  O14 UNL     1      -0.628   3.229   4.007  1.00  0.00           O  
HETATM   45  C31 UNL     1      -0.694   1.351   2.657  1.00  0.00           C  
HETATM   46  O15 UNL     1      -0.666   0.394   3.641  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.606  -1.579  -0.214  1.00  0.00           C  
HETATM   48  O16 UNL     1       0.108  -2.838   0.229  1.00  0.00           O  
HETATM   49  C33 UNL     1       2.084  -1.871  -0.492  1.00  0.00           C  
HETATM   50  O17 UNL     1       2.141  -2.721  -1.564  1.00  0.00           O  
HETATM   51  C34 UNL     1       2.836  -0.588  -0.622  1.00  0.00           C  
HETATM   52  O18 UNL     1       4.212  -0.911  -0.740  1.00  0.00           O  
HETATM   53  C35 UNL     1      10.140   0.713   0.097  1.00  0.00           C  
HETATM   54  C36 UNL     1      11.437   0.080   0.152  1.00  0.00           C  
HETATM   55  C37 UNL     1      11.509  -1.249   0.339  1.00  0.00           C  
HETATM   56  O19 UNL     1      12.839  -1.834   0.391  1.00  0.00           O  
HETATM   57  H1  UNL     1       8.668  -4.061  -0.165  1.00  0.00           H  
HETATM   58  H2  UNL     1       9.687  -5.279   0.735  1.00  0.00           H  
HETATM   59  H3  UNL     1       8.828  -4.030   1.660  1.00  0.00           H  
HETATM   60  H4  UNL     1       8.298  -2.049   0.538  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.921  -0.250   0.816  1.00  0.00           H  
HETATM   62  H6  UNL     1       7.723   2.285  -0.534  1.00  0.00           H  
HETATM   63  H7  UNL     1       4.017  -0.485   1.966  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.432   1.160   2.284  1.00  0.00           H  
HETATM   65  H9  UNL     1       2.271   1.297   0.187  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.168  -1.056   1.746  1.00  0.00           H  
HETATM   67  H11 UNL     1      -1.607  -0.277   1.801  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.962   1.607  -0.347  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.288   3.253   1.863  1.00  0.00           H  
HETATM   70  H14 UNL     1      -7.003   2.092  -0.013  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.373  -0.359  -4.923  1.00  0.00           H  
HETATM   72  H16 UNL     1     -10.604  -0.761  -5.872  1.00  0.00           H  
HETATM   73  H17 UNL     1     -13.350  -2.144  -3.843  1.00  0.00           H  
HETATM   74  H18 UNL     1     -12.047  -2.554  -0.940  1.00  0.00           H  
HETATM   75  H19 UNL     1      -9.630  -1.772  -1.150  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.564  -2.600  -3.245  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.063  -1.139  -0.273  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.564   3.248   1.322  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.248   5.421   1.173  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.626   5.320   2.278  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.343   5.461   3.946  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.354   2.257   3.598  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.320   3.193   3.741  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.366   1.634   2.349  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.234   0.327   4.070  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.099  -1.273  -1.144  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.413  -3.445  -0.542  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.438  -2.367   0.449  1.00  0.00           H  
HETATM   89  H33 UNL     1       2.948  -3.308  -1.533  1.00  0.00           H  
HETATM   90  H34 UNL     1       2.519  -0.045  -1.556  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.288  -1.365  -1.619  1.00  0.00           H  
HETATM   92  H36 UNL     1      10.088   1.750  -0.058  1.00  0.00           H  
HETATM   93  H37 UNL     1      12.327   0.672   0.048  1.00  0.00           H  
HETATM   94  H38 UNL     1      12.843  -2.855   0.561  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   53   53
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   63   64
CONECT   12   13   51   65
CONECT   13   14
CONECT   14   15   47   66
CONECT   15   16
CONECT   16   17   45   67
CONECT   17   18   39   68
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   69
CONECT   21   22   22   70
CONECT   22   23   36
CONECT   23   24
CONECT   24   25   33   33
CONECT   25   26   26   32
CONECT   26   27   71
CONECT   27   28   28   72
CONECT   28   29   30
CONECT   29   73
CONECT   30   31   32   32
CONECT   31   74
CONECT   32   75
CONECT   33   34   76
CONECT   34   35   35   36
CONECT   36   37   37
CONECT   37   38
CONECT   38   77
CONECT   39   40
CONECT   40   41   43   78
CONECT   41   42   79   80
CONECT   42   81
CONECT   43   44   45   82
CONECT   44   83
CONECT   45   46   84
CONECT   46   85
CONECT   47   48   49   86
CONECT   48   87
CONECT   49   50   51   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   91
CONECT   53   54   92
CONECT   54   55   55   93
CONECT   55   56
CONECT   56   94
END

HMDB0032911
     RDKit          3D
Isoorientin 2''-[feruloyl-(->6)-glucoside]
 94 99  0  0  0  0  0  0  0  0999 V2000
    9.3510   -4.2265    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   -3.3953    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -2.0561    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -1.4274    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054   -0.0753    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    0.4579    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    1.5647   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.8138    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.8696   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.9186    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.5049    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.2712    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2695    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.5913    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.5665    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.7433    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    1.5372    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.0394    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    1.7980    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    2.9347    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.4940   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    0.3967   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.1202   -1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4987   -0.9252   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8576   -1.0579   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371   -0.7697   -4.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3857   -0.9945   -4.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3879   -1.4939   -4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6769   -1.7535   -4.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1240   -1.7891   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1223   -2.2893   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591   -1.5546   -2.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.7431   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -1.4978   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.2141   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.3922   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.0524   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.9279   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    2.9178    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    3.4073    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    4.8469    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    5.2693    3.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.5576    3.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    3.2294    4.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    1.3509    2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.3945    3.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.5786   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.8379    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.8711   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.7213   -1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.5885   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.9106   -0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1396    0.7130    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369    0.0796    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092   -1.2486    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8393   -1.8339    0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -4.0609   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -5.2795    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -4.0296    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -2.0491    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.2503    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    2.2853   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.4847    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    1.1601    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.2966    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.0561    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.2766    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    1.6067   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    3.2531    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    2.0917   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -0.3585   -4.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6037   -0.7612   -5.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3501   -2.1440   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0467   -2.5542   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6304   -1.7721   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -2.6005   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.1386   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    3.2480    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    5.4212    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    5.3200    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    5.4609    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.2575    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    3.1931    3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    1.6339    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.3274    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.2725   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -3.4446   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.3667    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -3.3081   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.0449   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.3648   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    1.7503   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.6715    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8431   -2.8546    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 51 12  1  0
 45 16  1  0
 37 18  1  0
 36 22  1  0
 32 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 20 69  1  0
 21 70  1  0
 26 71  1  0
 27 72  1  0
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 33 76  1  0
 38 77  1  0
 40 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 53 92  1  0
 54 93  1  0
 56 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₉

Average Molecular Weight

786.6862

Monoisotopic Molecular Weight

786.200729034

IUPAC Name

[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

220948-75-4

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+

InChI Key

BKAKNBQTKDWIDR-XVNBXDOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
1-aryltetralin lignan
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Tetralin
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0032911)
Cytoplasm (HMDB: HMDB0032911)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032911)

Source

Exogenous

Exogenous (HMDB: HMDB0032911)

Food

Food (HMDB: HMDB0032911)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0032911)
Poaceae (HMDB: HMDB0032911)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032911)

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	0.54 g/L	ALOGPS
logP	1.68	ALOGPS
logP	0.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.44 m³·mol⁻¹	ChemAxon
Polarizability	76.81 Å³	ChemAxon
Number of Rings	6	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]+	276.154	30932474
DeepCCS	[M-H]-	274.259	30932474
DeepCCS	[M-2H]-	308.17	30932474
DeepCCS	[M+Na]+	282.037	30932474
AllCCS	[M+H]+	263.0	32859911
AllCCS	[M+H-H2O]+	262.7	32859911
AllCCS	[M+NH4]+	263.2	32859911
AllCCS	[M+Na]+	263.3	32859911
AllCCS	[M-H]-	265.0	32859911
AllCCS	[M+Na-2H]-	269.7	32859911
AllCCS	[M+HCOO]-	274.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoorientin 2''-[feruloyl-(->6)-glucoside]	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	8770.0	Standard polar	33892256
Isoorientin 2''-[feruloyl-(->6)-glucoside]	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	5976.4	Standard non polar	33892256
Isoorientin 2''-[feruloyl-(->6)-glucoside]	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1	7465.0	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 - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-00l2-0400920600-ea9f74590685994dbda6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-000t-0300900000-e7a77c39bcd79ea9d40d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-03fs-0529500000-7a594a07b3cbbabed4a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-004u-0911300400-2a526d5548277687bb20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-004m-1902300100-8626ff984c9065d0be48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-052g-1904300000-9223fed3f22b3442c6ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-000i-0000000900-4e1358cce8014b5d13a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-000i-0000000900-0e9d20c56245ca888adb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-0fb9-0920007500-e733983984406e879b15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-000i-0000000900-955c47afe51e8b906a34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-000i-0000000900-955c47afe51e8b906a34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[feruloyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-0f79-0400008900-63c51efce1e854f6b48a	2021-09-25	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

FDB010894

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751350

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 Isoorientin 2''-[feruloyl-(->6)-glucoside] (HMDB0032911)

MOL for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

3D MOL for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

3D SDF for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

3D-SDF for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

PDB for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

3D PDB for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

SMILES for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

INCHI for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

Structure for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

3D Structure for HMDB0032911 (Isoorientin 2''-[feruloyl-(->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra