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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:46 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038295

Secondary Accession Numbers

HMDB38295

Metabolite Identification

Common Name

Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]

Description

Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 05061310212D          

 57 62  0  0  0  0            999 V2000
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    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
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.4315    0.8250    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
    1.4289    0.0000    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
   11.4315    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
    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
   10.7171    2.0625    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
   10.7171   -1.2375    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
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   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
   11.4315    3.3000    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
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  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
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 32  1  0  0  0  0
 38 16  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  2  0  0  0  0
 42 24  2  0  0  0  0
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 46 29  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 35  2  0  0  0  0
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 51 22  1  0  0  0  0
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 56 37  1  0  0  0  0
 57 33  1  0  0  0  0
 57 37  1  0  0  0  0
M  END

HMDB0038295
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.0208    4.7003   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    4.8902   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    3.9569   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.7478   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    1.7930   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.5267   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.4409   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.6841   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.5898   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -1.8647   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.9934    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -2.7010    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.4931    2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -1.6495    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.2450    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.0657    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4054    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.6859    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.1264   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.2798   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    1.7123   -2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.9198   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    3.2554   -3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    4.3959   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    2.3520   -3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473    2.6459   -4.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    3.8323   -5.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6974    1.6372   -4.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6303    0.4163   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116   -0.5407   -4.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790    0.1659   -3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    1.1256   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1184    1.3258    4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.8983    4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -1.7825    5.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -2.7134    2.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8107    0.3498   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.3278   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -3.6799    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -3.4920    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -2.7361    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.9429    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5670    3.1355   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 69  1  0
 22 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
 53 88  1  0
 54 89  1  0
 55 90  1  0
 57 91  1  0
M  END


  Mrv0541 05061310212D          

 57 62  0  0  0  0            999 V2000
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    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
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.4315    0.8250    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
    1.4289    0.0000    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
   11.4315    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
    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
   10.7171    2.0625    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
   10.7171   -1.2375    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
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   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
   11.4315    3.3000    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
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  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
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 32  1  0  0  0  0
 38 16  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  2  0  0  0  0
 42 24  2  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 35  2  0  0  0  0
 50 35  1  0  0  0  0
 51  1  1  0  0  0  0
 51 22  1  0  0  0  0
 52 17  1  0  0  0  0
 52 36  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 32  1  0  0  0  0
 55 30  1  0  0  0  0
 55 36  1  0  0  0  0
 56 31  1  0  0  0  0
 56 37  1  0  0  0  0
 57 33  1  0  0  0  0
 57 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038295

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+

> <INCHI_KEY>
LNCLTICCQWMCNS-YCRREMRBSA-N

> <FORMULA>
C37H34O20

> <MOLECULAR_WEIGHT>
798.6539

> <EXACT_MASS>
798.164343528

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.51519497773972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8809886013333335

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3944072858588634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.792383565225865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7327106078170127

> <JCHEM_POLAR_SURFACE_AREA>
314.96000000000004

> <JCHEM_REFRACTIVITY>
185.21820000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038295
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.0208    4.7003   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    4.8902   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    3.9569   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.7478   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    1.7930   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.5267   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.4409   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.6841   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.5898   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -1.8647   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.9934    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -2.7010    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.4931    2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -1.6495    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.2450    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.0657    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4054    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.6859    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.1264   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.2798   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    1.7123   -2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.9198   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    3.2554   -3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    4.3959   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    2.3520   -3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473    2.6459   -4.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    3.8323   -5.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6974    1.6372   -4.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6303    0.4163   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116   -0.5407   -4.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790    0.1659   -3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    1.1256   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.8619   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.0086   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.4292    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4933    2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.4522    3.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -0.7623    4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    0.0440    5.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.9655    4.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.0286    4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.3258    4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.8983    4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -1.7825    5.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -2.7134    2.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -3.9682    3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -4.8221    4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -4.4215    4.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -6.0906    4.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -4.7129    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -5.5235    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -3.7800    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -4.4900   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    2.1042   -3.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    3.3209   -4.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    4.2672   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    5.4886   -4.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.6773   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    4.9277    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    5.4361   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.5114   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.3498   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.3278   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -3.6799    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -3.4920    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -2.7361    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.9429    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    2.4372    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    3.1355   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    3.6665   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935    4.6648   -5.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5282    1.8404   -5.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5706   -1.2331   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4681   -0.7771   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.6637   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -1.4524    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.4238    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -2.6370    4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -0.0231    5.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.3797    3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.2243    4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6610    5.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.8380    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -6.5996    3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -5.3778    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -5.2115    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -3.1539    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -5.0003   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.3609   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    3.5369   -5.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    6.1902   -3.8792 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 20 34  1  0
 34 35  2  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  5 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56  3  1  0
 52 11  1  0
 43 14  1  0
 35 17  1  0
 33 21  1  0
 32 25  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  6 62  1  0
  7 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
 53 88  1  0
 54 89  1  0
 55 90  1  0
 57 91  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      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339   0.000   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      22.673   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   2.310   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      21.339   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   4.620   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      20.005   3.850   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      20.005  -2.310   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      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1   51                                                            
CONECT    2    8   14                                                       
CONECT    3    9   14                                                       
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   18                                                       
CONECT    9    3   24                                                       
CONECT   10   14   22                                                       
CONECT   11   16   19                                                       
CONECT   12   16   23                                                       
CONECT   13   20   21                                                       
CONECT   14    2    3   10                                                  
CONECT   15    4    5   21                                                  
CONECT   16   11   12   38                                                  
CONECT   17    6    7   52                                                  
CONECT   18    8   22   39                                                  
CONECT   19   11   25   40                                                  
CONECT   20   13   25   41                                                  
CONECT   21   13   15   53                                                  
CONECT   22   10   18   51                                                  
CONECT   23   12   25   53                                                  
CONECT   24    9   42   54                                                  
CONECT   25   19   20   23                                                  
CONECT   26   28   31   43                                                  
CONECT   27   29   30   44                                                  
CONECT   28   26   32   45                                                  
CONECT   29   27   33   46                                                  
CONECT   30   27   34   55                                                  
CONECT   31   26   35   56                                                  
CONECT   32   28   37   54                                                  
CONECT   33   29   36   57                                                  
CONECT   34   30   47   48                                                  
CONECT   35   31   49   50                                                  
CONECT   36   33   52   55                                                  
CONECT   37   32   56   57                                                  
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   24                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   35                                                            
CONECT   51    1   22                                                       
CONECT   52   17   36                                                       
CONECT   53   21   23                                                       
CONECT   54   24   32                                                       
CONECT   55   30   36                                                       
CONECT   56   31   37                                                       
CONECT   57   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0038295
HETATM    1  C1  UNL     1       6.021   4.700  -0.522  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.433   4.890  -1.786  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.620   3.957  -2.414  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.342   2.748  -1.805  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.537   1.793  -2.395  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.293   0.527  -1.724  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.522  -0.441  -2.125  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.381  -1.684  -1.316  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.628  -2.590  -1.710  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.054  -1.865  -0.150  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.009  -2.993   0.701  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.616  -2.701   2.082  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.894  -1.493   2.218  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.676  -1.650   2.834  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.527  -1.245   2.089  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.601   0.066   1.629  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.605   0.405   0.738  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.622   1.686   0.230  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.608   2.126  -0.673  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.582   1.280  -1.070  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.645   1.712  -2.014  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.672   2.920  -2.604  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.696   3.255  -3.473  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.695   4.396  -4.012  1.00  0.00           O  
HETATM   25  C19 UNL     1      -6.691   2.352  -3.736  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.747   2.646  -4.604  1.00  0.00           C  
HETATM   27  O7  UNL     1      -7.851   3.832  -5.239  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.697   1.637  -4.781  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.630   0.416  -4.157  1.00  0.00           C  
HETATM   30  O8  UNL     1      -9.612  -0.541  -4.380  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.579   0.166  -3.313  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.589   1.126  -3.084  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.603   0.862  -2.276  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.586  -0.009  -0.577  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.608  -0.429   0.312  1.00  0.00           C  
HETATM   36  O10 UNL     1      -1.620  -1.493   2.983  1.00  0.00           O  
HETATM   37  C27 UNL     1      -1.716  -0.452   3.893  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.722  -0.762   4.918  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.974   0.044   5.835  1.00  0.00           O  
HETATM   40  O12 UNL     1      -3.400  -1.965   4.866  1.00  0.00           O  
HETATM   41  C29 UNL     1      -0.411  -0.029   4.457  1.00  0.00           C  
HETATM   42  O13 UNL     1      -0.118   1.326   4.169  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.756  -0.898   4.152  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.989  -1.782   5.211  1.00  0.00           O  
HETATM   45  O15 UNL     1       3.684  -2.713   2.981  1.00  0.00           O  
HETATM   46  C31 UNL     1       4.235  -3.968   3.148  1.00  0.00           C  
HETATM   47  C32 UNL     1       3.516  -4.822   4.127  1.00  0.00           C  
HETATM   48  O16 UNL     1       2.478  -4.421   4.687  1.00  0.00           O  
HETATM   49  O17 UNL     1       4.050  -6.091   4.395  1.00  0.00           O  
HETATM   50  C33 UNL     1       4.341  -4.713   1.833  1.00  0.00           C  
HETATM   51  O18 UNL     1       5.471  -5.524   1.821  1.00  0.00           O  
HETATM   52  C34 UNL     1       4.294  -3.780   0.661  1.00  0.00           C  
HETATM   53  O19 UNL     1       4.325  -4.490  -0.557  1.00  0.00           O  
HETATM   54  C35 UNL     1       3.021   2.104  -3.624  1.00  0.00           C  
HETATM   55  C36 UNL     1       3.291   3.321  -4.255  1.00  0.00           C  
HETATM   56  C37 UNL     1       4.097   4.267  -3.656  1.00  0.00           C  
HETATM   57  O20 UNL     1       4.374   5.489  -4.280  1.00  0.00           O  
HETATM   58  H1  UNL     1       6.412   3.677  -0.468  1.00  0.00           H  
HETATM   59  H2  UNL     1       5.308   4.928   0.311  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.855   5.436  -0.435  1.00  0.00           H  
HETATM   61  H4  UNL     1       4.763   2.511  -0.815  1.00  0.00           H  
HETATM   62  H5  UNL     1       3.811   0.350  -0.768  1.00  0.00           H  
HETATM   63  H6  UNL     1       1.990  -0.328  -3.052  1.00  0.00           H  
HETATM   64  H7  UNL     1       2.253  -3.680   0.235  1.00  0.00           H  
HETATM   65  H8  UNL     1       1.931  -3.492   2.466  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.502  -2.736   3.129  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.758  -1.943   1.264  1.00  0.00           H  
HETATM   68  H11 UNL     1      -0.863   2.437   0.504  1.00  0.00           H  
HETATM   69  H12 UNL     1      -2.567   3.135  -1.033  1.00  0.00           H  
HETATM   70  H13 UNL     1      -3.888   3.667  -2.415  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.393   4.665  -5.320  1.00  0.00           H  
HETATM   72  H15 UNL     1      -9.528   1.840  -5.451  1.00  0.00           H  
HETATM   73  H16 UNL     1      -9.571  -1.233  -5.110  1.00  0.00           H  
HETATM   74  H17 UNL     1      -7.468  -0.777  -2.790  1.00  0.00           H  
HETATM   75  H18 UNL     1      -4.378  -0.664  -0.915  1.00  0.00           H  
HETATM   76  H19 UNL     1      -2.618  -1.452   0.702  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.120   0.424   3.309  1.00  0.00           H  
HETATM   78  H21 UNL     1      -3.324  -2.637   4.113  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.532  -0.023   5.583  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.822   1.380   3.912  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.667  -0.224   4.152  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.307  -1.661   5.932  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.260  -3.838   3.523  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.473  -6.600   3.638  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.457  -5.378   1.777  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.095  -5.211   2.551  1.00  0.00           H  
HETATM   87  H30 UNL     1       5.197  -3.154   0.689  1.00  0.00           H  
HETATM   88  H31 UNL     1       5.164  -5.000  -0.673  1.00  0.00           H  
HETATM   89  H32 UNL     1       2.384   1.361  -4.099  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.871   3.537  -5.224  1.00  0.00           H  
HETATM   91  H34 UNL     1       4.950   6.190  -3.879  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4   56
CONECT    4    5   61
CONECT    5    6   54   54
CONECT    6    7    7   62
CONECT    7    8   63
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   52   64
CONECT   12   13   45   65
CONECT   13   14
CONECT   14   15   43   66
CONECT   15   16   36   67
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   68
CONECT   19   20   20   69
CONECT   20   21   34
CONECT   21   22   22   33
CONECT   22   23   70
CONECT   23   24   24   25
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   71
CONECT   28   29   29   72
CONECT   29   30   31
CONECT   30   73
CONECT   31   32   32   74
CONECT   32   33
CONECT   34   35   35   75
CONECT   35   76
CONECT   36   37
CONECT   37   38   41   77
CONECT   38   39   39   40
CONECT   40   78
CONECT   41   42   43   79
CONECT   42   80
CONECT   43   44   81
CONECT   44   82
CONECT   45   46
CONECT   46   47   50   83
CONECT   47   48   48   49
CONECT   49   84
CONECT   50   51   52   85
CONECT   51   86
CONECT   52   53   87
CONECT   53   88
CONECT   54   55   89
CONECT   55   56   56   90
CONECT   56   57
CONECT   57   91
END

HMDB0038295
     RDKit          3D
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.0208    4.7003   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    4.8902   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    3.9569   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.7478   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    1.7930   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.5267   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.4409   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.6841   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -2.5898   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -1.8647   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.9934    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -2.7010    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.4931    2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -1.6495    2.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.2450    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.0657    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4054    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.6859    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.1264   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.2798   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    1.7123   -2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    2.9198   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957    3.2554   -3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    4.3959   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    2.3520   -3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473    2.6459   -4.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    3.8323   -5.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6974    1.6372   -4.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6303    0.4163   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116   -0.5407   -4.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790    0.1659   -3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    1.1256   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.8619   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.0086   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.4292    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.4933    2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.4522    3.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -0.7623    4.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    0.0440    5.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.9655    4.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.0286    4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    1.3258    4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.8983    4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -1.7825    5.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -2.7134    2.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -3.9682    3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -4.8221    4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -4.4215    4.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -6.0906    4.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -4.7129    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -5.5235    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -3.7800    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -4.4900   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    2.1042   -3.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    3.3209   -4.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    4.2672   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    5.4886   -4.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.6773   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    4.9277    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    5.4361   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.5114   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.3498   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.3278   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -3.6799    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -3.4920    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -2.7361    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.9429    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    2.4372    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    3.1355   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    3.6665   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935    4.6648   -5.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5282    1.8404   -5.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5706   -1.2331   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4681   -0.7771   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.6637   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -1.4524    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.4238    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -2.6370    4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -0.0231    5.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.3797    3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.2243    4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6610    5.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.8380    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -6.5996    3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -5.3778    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -5.2115    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -3.1539    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -5.0003   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.3609   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    3.5369   -5.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    6.1902   -3.8792 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 20 34  1  0
 34 35  2  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  5 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56  3  1  0
 52 11  1  0
 43 14  1  0
 35 17  1  0
 33 21  1  0
 32 25  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  6 62  1  0
  7 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
 53 88  1  0
 54 89  1  0
 55 90  1  0
 57 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₇H₃₄O₂₀

Average Molecular Weight

798.6539

Monoisotopic Molecular Weight

798.164343528

IUPAC Name

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

Traditional Name

6-({6-carboxy-2-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-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=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+

InChI Key

LNCLTICCQWMCNS-YCRREMRBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Tricarboxylic acid or derivatives
Styrene
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Beta-hydroxy acid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Pyran
Oxane
Benzenoid
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Enoate ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Acetal
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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: HMDB0038295)

Organ

Liver (HMDB: HMDB0038295)
Kidney (HMDB: HMDB0038295)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038295)

Cellular substructure

Extracellular (HMDB: HMDB0038295)
Cytoplasm (HMDB: HMDB0038295)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038295)

Source

Endogenous

Endogenous (HMDB: HMDB0038295)

Plant

Plant (HMDB: HMDB0038295)
Fabaceae (HMDB: HMDB0038295)

Exogenous

Food

Food (HMDB: HMDB0038295)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0038295)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0038295)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °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	0.19 g/L	ALOGPS
logP	2.34	ALOGPS
logP	1.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	314.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	185.22 m³·mol⁻¹	ChemAxon
Polarizability	76.52 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]+	270.312	30932474
DeepCCS	[M-H]-	268.658	30932474
DeepCCS	[M-2H]-	302.694	30932474
DeepCCS	[M+Na]+	276.468	30932474
AllCCS	[M+H]+	260.5	32859911
AllCCS	[M+H-H2O]+	260.3	32859911
AllCCS	[M+NH4]+	260.6	32859911
AllCCS	[M+Na]+	260.6	32859911
AllCCS	[M-H]-	258.4	32859911
AllCCS	[M+Na-2H]-	262.4	32859911
AllCCS	[M+HCOO]-	266.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	9150.8	Standard polar	33892256
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	6105.1	Standard non polar	33892256
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1	7373.3	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 - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-00fs-0480912600-07063c3b48d7c3757abb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-00di-0290300000-5c4afefafdef1d515e31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-00di-0490100000-549e8241f2f63b656b9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-0gdm-0674605900-8ab499c095b9cd18f8a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-016r-0984411000-1c8836c416b04bd08bd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-016u-1952000000-5dc951ac68da7b84229d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-0002-0000000900-e0fe2b20ebdc1027354f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-0002-0000000900-e0fe2b20ebdc1027354f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-0f6t-0900004800-f29a0e7ded13a65605b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-0002-0000000900-5371d7555381feb15890	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-0002-0000000900-e8836c40f0058b0f1b3f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0f79-0700009700-261846a1b56bcf1fcf46	2021-09-25	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

FDB017624

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

131752325

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 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] (HMDB0038295)

MOL for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D MOL for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D SDF for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D-SDF for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

PDB for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D PDB for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

SMILES for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

INCHI for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

Structure for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

3D Structure for HMDB0038295 (Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra