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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:35:17 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038302

Secondary Accession Numbers

HMDB38302

Metabolite Identification

Common Name

Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]

Description

Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide].

Structure

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

  Mrv0541 05061310222D          

 69 75  0  0  0  0            999 V2000
   -5.0013    4.5375    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
   -3.5724    3.7125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -5.0013   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    2.1434    2.0625    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
    0.7145   -0.4125    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  2  0  0  0  0
 24  9  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 31  1  0  0  0  0
 36 29  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 30  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 16  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  2  0  0  0  0
 48 24  2  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 38  2  0  0  0  0
 56 38  1  0  0  0  0
 57 39  2  0  0  0  0
 58 39  1  0  0  0  0
 59 40  2  0  0  0  0
 60 40  1  0  0  0  0
 61  1  1  0  0  0  0
 61 22  1  0  0  0  0
 62 17  1  0  0  0  0
 62 42  1  0  0  0  0
 63 21  1  0  0  0  0
 63 23  1  0  0  0  0
 64 24  1  0  0  0  0
 64 37  1  0  0  0  0
 65 32  1  0  0  0  0
 65 41  1  0  0  0  0
 66 33  1  0  0  0  0
 66 41  1  0  0  0  0
 67 34  1  0  0  0  0
 67 42  1  0  0  0  0
 68 35  1  0  0  0  0
 68 43  1  0  0  0  0
 69 36  1  0  0  0  0
 69 43  1  0  0  0  0
M  END

HMDB0038302
     RDKit          3D
Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
111117  0  0  0  0  0  0  0  0999 V2000
   -2.6986    3.7368    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    4.1254    2.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    3.3273    3.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.9341    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    1.0630    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.3413    4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -0.7370    3.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.0410    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.0627    3.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.2544    2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -3.4717    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -4.1302    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -4.1315   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -3.8084   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -2.6195   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.4921   -3.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.2976   -3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -1.2605   -5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.1176   -6.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.0626   -7.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.1187   -5.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    2.2932   -6.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.3336   -7.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    3.4800   -5.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    3.4506   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    4.6710   -3.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    4.6008   -2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    5.7596   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    6.9500   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    8.1250   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    7.0048   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    5.8531   -3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.2766   -3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.1362   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.0610   -3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.8091   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -3.9856   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7843   -3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -4.7513   -3.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.5804   -3.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -5.2383   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -6.0635   -2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -5.0347   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -6.1605   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -5.4737    1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -5.6934    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -6.9484    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -7.5457    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -7.4762    3.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -4.6528    3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -4.8352    3.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -3.2953    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.8030    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.4160    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.6638    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6491    2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    1.1704    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.5324    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    2.5886    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.1444    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    2.4444    1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.3130    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.4938   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.1447    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.7116   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.5347    5.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.9193    5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    3.7988    4.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.1737    5.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.8081    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    4.3044    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    2.6760    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.5358    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.1212    4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    0.1506    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -4.2155    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -3.7186    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -3.6416   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.7123   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.2337   -5.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.8730   -8.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    4.4037   -5.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    3.6504   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    5.7182   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    8.7189   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0634    5.9035   -4.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061310222D          

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M  END
> <DATABASE_ID>
HMDB0038302

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+

> <INCHI_KEY>
MMJTVJHRGLZENF-YCRREMRBSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.778

> <EXACT_MASS>
974.196431516

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
92.33010871449818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.43042749366666677

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9328940544183335

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4331529568675774

> <JCHEM_PKA_STRONGEST_BASIC>
-5.093004911207175

> <JCHEM_POLAR_SURFACE_AREA>
411.1800000000001

> <JCHEM_REFRACTIVITY>
217.4989000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038302
     RDKit          3D
Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
111117  0  0  0  0  0  0  0  0999 V2000
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    1.1815    3.1122    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.1878    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.1412    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.6810   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.9623    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -1.6241    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.4663   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   4.620   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   61                                                            
CONECT    2    8   14                                                       
CONECT    3    9   14                                                       
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    2   18                                                       
CONECT    9    3   24                                                       
CONECT   10   14   22                                                       
CONECT   11   17   19                                                       
CONECT   12   17   23                                                       
CONECT   13   20   21                                                       
CONECT   14    2    3   10                                                  
CONECT   15    4    5   21                                                  
CONECT   16    6    7   44                                                  
CONECT   17   11   12   62                                                  
CONECT   18    8   22   45                                                  
CONECT   19   11   25   46                                                  
CONECT   20   13   25   47                                                  
CONECT   21   13   15   63                                                  
CONECT   22   10   18   61                                                  
CONECT   23   12   25   63                                                  
CONECT   24    9   48   64                                                  
CONECT   25   19   20   23                                                  
CONECT   26   27   30   49                                                  
CONECT   27   26   33   50                                                  
CONECT   28   29   34   51                                                  
CONECT   29   28   36   52                                                  
CONECT   30   26   41   53                                                  
CONECT   31   32   35   54                                                  
CONECT   32   31   37   65                                                  
CONECT   33   27   38   66                                                  
CONECT   34   28   39   67                                                  
CONECT   35   31   40   68                                                  
CONECT   36   29   42   69                                                  
CONECT   37   32   43   64                                                  
CONECT   38   33   55   56                                                  
CONECT   39   34   57   58                                                  
CONECT   40   35   59   60                                                  
CONECT   41   30   65   66                                                  
CONECT   42   36   62   67                                                  
CONECT   43   37   68   69                                                  
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   24                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   38                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60   40                                                            
CONECT   61    1   22                                                       
CONECT   62   17   42                                                       
CONECT   63   21   23                                                       
CONECT   64   24   37                                                       
CONECT   65   32   41                                                       
CONECT   66   33   41                                                       
CONECT   67   34   42                                                       
CONECT   68   35   43                                                       
CONECT   69   36   43                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0038302
HETATM    1  C1  UNL     1      -2.699   3.737   1.266  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.933   4.125   2.497  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.208   3.327   3.649  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.083   1.934   3.455  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.349   1.063   4.486  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.000  -0.341   4.323  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.987  -0.737   3.511  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.537  -2.041   3.246  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.011  -3.063   3.761  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.432  -2.254   2.346  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.167  -3.472   2.125  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.507  -4.130   0.905  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.472  -4.131  -0.038  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.079  -3.808  -1.335  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.838  -2.620  -1.878  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.818  -2.492  -3.273  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.781  -1.298  -3.958  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.916  -1.260  -5.338  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.896  -0.118  -6.092  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.038  -0.063  -7.470  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.727   1.119  -5.437  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.715   2.293  -6.176  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.830   2.334  -7.404  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.554   3.480  -5.465  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.414   3.451  -4.116  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.224   4.671  -3.307  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.248   4.601  -2.036  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.270   5.760  -1.227  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.202   6.950  -1.772  1.00  0.00           C  
HETATM   30  O8  UNL     1      -0.186   8.125  -0.952  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.673   7.005  -3.023  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.686   5.853  -3.829  1.00  0.00           C  
HETATM   33  O9  UNL     1      -0.434   2.277  -3.460  1.00  0.00           O  
HETATM   34  C25 UNL     1      -0.589   1.136  -4.108  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.612  -0.061  -3.335  1.00  0.00           C  
HETATM   36  O10 UNL     1      -2.197  -2.809  -1.502  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.755  -3.986  -1.917  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.616  -3.784  -3.119  1.00  0.00           C  
HETATM   39  O11 UNL     1      -4.257  -4.751  -3.548  1.00  0.00           O  
HETATM   40  O12 UNL     1      -3.742  -2.580  -3.783  1.00  0.00           O  
HETATM   41  C29 UNL     1      -1.984  -5.238  -1.915  1.00  0.00           C  
HETATM   42  O13 UNL     1      -2.493  -6.064  -2.903  1.00  0.00           O  
HETATM   43  C30 UNL     1      -0.492  -5.035  -2.130  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.154  -6.161  -1.583  1.00  0.00           O  
HETATM   45  O15 UNL     1       0.875  -5.474   1.255  1.00  0.00           O  
HETATM   46  C31 UNL     1       1.132  -5.693   2.561  1.00  0.00           C  
HETATM   47  C32 UNL     1       1.965  -6.948   2.662  1.00  0.00           C  
HETATM   48  O16 UNL     1       2.265  -7.546   1.563  1.00  0.00           O  
HETATM   49  O17 UNL     1       2.418  -7.476   3.837  1.00  0.00           O  
HETATM   50  C33 UNL     1       1.901  -4.653   3.337  1.00  0.00           C  
HETATM   51  O18 UNL     1       3.304  -4.835   3.180  1.00  0.00           O  
HETATM   52  C34 UNL     1       1.588  -3.295   2.899  1.00  0.00           C  
HETATM   53  O19 UNL     1       2.501  -2.803   2.054  1.00  0.00           O  
HETATM   54  C35 UNL     1       2.497  -1.416   1.743  1.00  0.00           C  
HETATM   55  O20 UNL     1       2.929  -0.664   2.897  1.00  0.00           O  
HETATM   56  C36 UNL     1       2.751   0.649   2.666  1.00  0.00           C  
HETATM   57  C37 UNL     1       1.489   1.170   2.103  1.00  0.00           C  
HETATM   58  O21 UNL     1       0.569   0.532   1.645  1.00  0.00           O  
HETATM   59  O22 UNL     1       1.307   2.589   2.074  1.00  0.00           O  
HETATM   60  C38 UNL     1       3.841   1.144   1.666  1.00  0.00           C  
HETATM   61  O23 UNL     1       3.426   2.444   1.374  1.00  0.00           O  
HETATM   62  C39 UNL     1       3.696   0.313   0.423  1.00  0.00           C  
HETATM   63  O24 UNL     1       4.748   0.494  -0.445  1.00  0.00           O  
HETATM   64  C40 UNL     1       3.426  -1.145   0.676  1.00  0.00           C  
HETATM   65  O25 UNL     1       2.947  -1.712  -0.525  1.00  0.00           O  
HETATM   66  C41 UNL     1      -3.738   1.535   5.715  1.00  0.00           C  
HETATM   67  C42 UNL     1      -3.851   2.919   5.884  1.00  0.00           C  
HETATM   68  C43 UNL     1      -3.568   3.799   4.805  1.00  0.00           C  
HETATM   69  O26 UNL     1      -3.729   5.174   5.155  1.00  0.00           O  
HETATM   70  H1  UNL     1      -1.666   3.808   0.871  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.351   4.304   0.484  1.00  0.00           H  
HETATM   72  H3  UNL     1      -3.025   2.676   1.054  1.00  0.00           H  
HETATM   73  H4  UNL     1      -2.806   1.536   2.524  1.00  0.00           H  
HETATM   74  H5  UNL     1      -3.538  -1.121   4.824  1.00  0.00           H  
HETATM   75  H6  UNL     1      -1.504   0.151   3.062  1.00  0.00           H  
HETATM   76  H7  UNL     1      -0.386  -4.215   2.800  1.00  0.00           H  
HETATM   77  H8  UNL     1       1.453  -3.719   0.446  1.00  0.00           H  
HETATM   78  H9  UNL     1       0.964  -3.642  -1.371  1.00  0.00           H  
HETATM   79  H10 UNL     1      -0.545  -1.712  -1.414  1.00  0.00           H  
HETATM   80  H11 UNL     1      -1.026  -2.234  -5.844  1.00  0.00           H  
HETATM   81  H12 UNL     1      -1.149  -0.873  -8.064  1.00  0.00           H  
HETATM   82  H13 UNL     1      -0.547   4.404  -5.991  1.00  0.00           H  
HETATM   83  H14 UNL     1       0.617   3.650  -1.653  1.00  0.00           H  
HETATM   84  H15 UNL     1       0.658   5.718  -0.219  1.00  0.00           H  
HETATM   85  H16 UNL     1       0.604   8.719  -0.904  1.00  0.00           H  
HETATM   86  H17 UNL     1      -1.060   7.954  -3.448  1.00  0.00           H  
HETATM   87  H18 UNL     1      -1.063   5.904  -4.795  1.00  0.00           H  
HETATM   88  H19 UNL     1      -0.497  -0.006  -2.290  1.00  0.00           H  
HETATM   89  H20 UNL     1      -3.569  -4.171  -1.096  1.00  0.00           H  
HETATM   90  H21 UNL     1      -3.309  -2.529  -4.708  1.00  0.00           H  
HETATM   91  H22 UNL     1      -2.119  -5.783  -0.940  1.00  0.00           H  
HETATM   92  H23 UNL     1      -3.266  -6.559  -2.527  1.00  0.00           H  
HETATM   93  H24 UNL     1      -0.292  -4.915  -3.215  1.00  0.00           H  
HETATM   94  H25 UNL     1       0.689  -6.603  -2.347  1.00  0.00           H  
HETATM   95  H26 UNL     1       0.206  -5.997   3.166  1.00  0.00           H  
HETATM   96  H27 UNL     1       1.856  -8.081   4.414  1.00  0.00           H  
HETATM   97  H28 UNL     1       1.695  -4.767   4.441  1.00  0.00           H  
HETATM   98  H29 UNL     1       3.710  -4.376   3.950  1.00  0.00           H  
HETATM   99  H30 UNL     1       1.251  -2.531   3.669  1.00  0.00           H  
HETATM  100  H31 UNL     1       1.465  -1.161   1.753  1.00  0.00           H  
HETATM  101  H32 UNL     1       2.929   1.267   3.590  1.00  0.00           H  
HETATM  102  H33 UNL     1       1.182   3.112   1.216  1.00  0.00           H  
HETATM  103  H34 UNL     1       4.774   1.188   2.182  1.00  0.00           H  
HETATM  104  H35 UNL     1       4.023   3.141   1.717  1.00  0.00           H  
HETATM  105  H36 UNL     1       2.717   0.681  -0.042  1.00  0.00           H  
HETATM  106  H37 UNL     1       5.473   0.962   0.036  1.00  0.00           H  
HETATM  107  H38 UNL     1       4.464  -1.624   0.959  1.00  0.00           H  
HETATM  108  H39 UNL     1       3.626  -1.466  -1.204  1.00  0.00           H  
HETATM  109  H40 UNL     1      -3.956   0.917   6.592  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.171   3.370   6.797  1.00  0.00           H  
HETATM  111  H42 UNL     1      -3.511   5.825   4.329  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   66   66
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   52   76
CONECT   12   13   45   77
CONECT   13   14
CONECT   14   15   43   78
CONECT   15   16   36   79
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   80
CONECT   19   20   21   21
CONECT   20   81
CONECT   21   22   34
CONECT   22   23   23   24
CONECT   24   25   25   82
CONECT   25   26   33
CONECT   26   27   27   32
CONECT   27   28   83
CONECT   28   29   29   84
CONECT   29   30   31
CONECT   30   85
CONECT   31   32   32   86
CONECT   32   87
CONECT   33   34
CONECT   34   35   35
CONECT   35   88
CONECT   36   37
CONECT   37   38   41   89
CONECT   38   39   39   40
CONECT   40   90
CONECT   41   42   43   91
CONECT   42   92
CONECT   43   44   93
CONECT   44   94
CONECT   45   46
CONECT   46   47   50   95
CONECT   47   48   48   49
CONECT   49   96
CONECT   50   51   52   97
CONECT   51   98
CONECT   52   53   99
CONECT   53   54
CONECT   54   55   64  100
CONECT   55   56
CONECT   56   57   60  101
CONECT   57   58   58   59
CONECT   59  102
CONECT   60   61   62  103
CONECT   61  104
CONECT   62   63   64  105
CONECT   63  106
CONECT   64   65  107
CONECT   65  108
CONECT   66   67  109
CONECT   67   68   68  110
CONECT   68   69
CONECT   69  111
END

HMDB0038302
     RDKit          3D
Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
111117  0  0  0  0  0  0  0  0999 V2000
   -2.6986    3.7368    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    4.1254    2.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    3.3273    3.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.9341    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    1.0630    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.3413    4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -0.7370    3.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.0410    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.0627    3.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.2544    2.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -3.4717    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -4.1302    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -4.1315   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -3.8084   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -2.6195   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.4921   -3.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.2976   -3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -1.2605   -5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.1176   -6.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.0626   -7.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.1187   -5.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    2.2932   -6.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.3336   -7.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    3.4800   -5.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    3.4506   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    4.6710   -3.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    4.6008   -2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    5.7596   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    6.9500   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    8.1250   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    7.0048   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    5.8531   -3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.2766   -3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.1362   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.0610   -3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.8091   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -3.9856   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7843   -3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -4.7513   -3.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.5804   -3.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -5.2383   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -6.0635   -2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -5.0347   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -6.1605   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -5.4737    1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -5.6934    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -6.9484    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -7.5457    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -7.4762    3.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -4.6528    3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -4.8352    3.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -3.2953    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.8030    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.4160    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.6638    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6491    2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    1.1704    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.5324    1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    2.5886    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.1444    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    2.4444    1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.3130    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.4938   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.1447    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.7116   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.5347    5.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.9193    5.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    3.7988    4.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.1737    5.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.8081    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    4.3044    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    2.6760    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.5358    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5040    0.1506    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4532   -3.7186    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -3.6416   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5689   -4.1709   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6891   -6.6030   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -5.9970    3.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -8.0811    4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -4.7666    4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -4.3764    3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -2.5306    3.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -1.1609    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.2671    3.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.1122    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.1878    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.1412    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.6810   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.9623    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -1.6241    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.4663   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.9173    6.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    3.3703    6.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    5.8250    4.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₃H₄₂O₂₆

Average Molecular Weight

974.778

Monoisotopic Molecular Weight

974.196431516

IUPAC Name

4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)=C1

InChI Identifier

InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+

InChI Key

MMJTVJHRGLZENF-YCRREMRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Oligosaccharide
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Fatty acyl
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Alcohol
Carbonyl group
Organic oxide
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

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038302)

Organ

Liver (HMDB: HMDB0038302)
Kidney (HMDB: HMDB0038302)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038302)

Cellular substructure

Extracellular (HMDB: HMDB0038302)
Cytoplasm (HMDB: HMDB0038302)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038302)

Source

Endogenous

Endogenous (HMDB: HMDB0038302)

Plant

Plant (HMDB: HMDB0038302)
Fabaceae (HMDB: HMDB0038302)

Exogenous

Food

Food (HMDB: HMDB0038302)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0038302)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0038302)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	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	0.53 g/L	ALOGPS
logP	1.75	ALOGPS
logP	0.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	411.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	217.5 m³·mol⁻¹	ChemAxon
Polarizability	92.33 Å³	ChemAxon
Number of Rings	7	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]+	294.625	30932474
DeepCCS	[M-H]-	292.73	30932474
DeepCCS	[M-2H]-	326.541	30932474
DeepCCS	[M+Na]+	300.561	30932474
AllCCS	[M+H]+	278.4	32859911
AllCCS	[M+H-H2O]+	279.0	32859911
AllCCS	[M+NH4]+	277.9	32859911
AllCCS	[M+Na]+	277.7	32859911
AllCCS	[M-H]-	277.0	32859911
AllCCS	[M+Na-2H]-	282.0	32859911
AllCCS	[M+HCOO]-	287.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-05i1-0380911707-daf825e1de4e7d5cb3bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-00di-0290300200-2784e256b44ce48d7923	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-00di-0391201000-a81e87453b6d98e96042	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-00vm-0551521529-4c60ec0e9be5c19ff9f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-014i-0981511313-e2aa38d5c0d430bd5a86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-016v-0951200100-62c2dc10b9a635bf2183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-01b9-0090000006-61bc96706d5a0032f049	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-014i-0090000000-0f9cf513153f5787dba6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-014i-0090000000-74726919fa50baee1637	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-00fr-0090000004-7d2c6e68655eccef2261	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB017631

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

131752330

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 Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] (HMDB0038302)

MOL for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

3D MOL for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

3D SDF for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

3D-SDF for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

PDB for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

3D PDB for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

SMILES for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

INCHI for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

Structure for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

3D Structure for HMDB0038302 (Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra