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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:42 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038294

Secondary Accession Numbers

HMDB38294

Metabolite Identification

Common Name

Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide

Description

Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-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-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide.

Structure

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


  Mrv0541 05061310212D          

 56 61  0  0  0  0            999 V2000
    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
    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
    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
    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
    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
    9.2881   -1.2375    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
    9.2881   -0.4125    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
   -1.4289    0.8250    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
    8.5737   -1.6500    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
    8.5737    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    0.0000    0.0000    0.0000 C   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
   10.0026   -1.6500    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
   10.0026    0.0000    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
   -2.1434    1.2375    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
    8.5737   -2.4750    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    7.1447   -1.6500    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  2  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 28  2  0  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49 30  1  0  0  0  0
 50  9  1  0  0  0  0
 50 31  1  0  0  0  0
 51 10  1  0  0  0  0
 51 33  1  0  0  0  0
 52 13  1  0  0  0  0
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 53 24  1  0  0  0  0
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 54 32  1  0  0  0  0
 55 26  1  0  0  0  0
 55 33  1  0  0  0  0
 56 27  1  0  0  0  0
 56 32  1  0  0  0  0
M  END

HMDB0038294
     RDKit          3D
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide
 90 95  0  0  0  0  0  0  0  0999 V2000
    9.5164    2.5098    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    1.7114    2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    1.9162    3.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233    0.5151    3.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    0.3765    3.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058    0.1347    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -0.4611    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.0530    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -0.7332    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.2527    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.0086   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.4825   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7359   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.2119   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    4.3567   -2.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.4123   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    2.8413   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    4.0635   -3.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.9571   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.6946   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.1156   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.3566   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4019   -2.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8543   -3.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -3.6996   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -3.8986   -4.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -4.2630   -4.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -3.6284   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -3.3826   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -3.0413   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -3.5502   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -1.5450   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -0.9080    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    0.0201    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.2571    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    2.1366    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.2172    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.5292    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    3.0474    3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145    1.9251    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457    2.2452    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748    0.5627    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    0.4795    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -0.4218    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -1.5859    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.3293   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.1556   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.7402   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8036    3.4089   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9085   -1.5441   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.0369   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -5.1732   -5.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -4.7060   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -3.4557   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9562   -4.4674   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6402   -0.0361   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4057    2.7674   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.9461    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088   -1.4172    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -0.3576   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2039   -1.3377    4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -0.5412    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 49 83  1  0
 50 84  1  0
 51 85  1  0
 52 86  1  0
 53 87  1  0
 54 88  1  0
 55 89  1  0
 56 90  1  0
M  END


  Mrv0541 05061310212D          

 56 61  0  0  0  0            999 V2000
    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
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    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -2.4750    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    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
    7.1447   -1.6500    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  2  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 28  2  0  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49 30  1  0  0  0  0
 50  9  1  0  0  0  0
 50 31  1  0  0  0  0
 51 10  1  0  0  0  0
 51 33  1  0  0  0  0
 52 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 24  1  0  0  0  0
 53 31  1  0  0  0  0
 54 25  1  0  0  0  0
 54 32  1  0  0  0  0
 55 26  1  0  0  0  0
 55 33  1  0  0  0  0
 56 27  1  0  0  0  0
 56 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038294

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49)

> <INCHI_KEY>
ZXGPWPMIUHWEOJ-UHFFFAOYSA-N

> <FORMULA>
C33H34O23

> <MOLECULAR_WEIGHT>
798.6093

> <EXACT_MASS>
798.149087394

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
73.65196865010712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.639459084666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9987285665984125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.497124443440838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954825219057864

> <JCHEM_POLAR_SURFACE_AREA>
375.6500000000001

> <JCHEM_REFRACTIVITY>
169.2182000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038294
     RDKit          3D
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide
 90 95  0  0  0  0  0  0  0  0999 V2000
    9.5164    2.5098    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    1.7114    2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    1.9162    3.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233    0.5151    3.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    0.3765    3.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058    0.1347    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -0.4611    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.0530    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -0.7332    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.2527    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.0086   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.4825   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7359   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.2119   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    4.3567   -2.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.4123   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    2.8413   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    4.0635   -3.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.9571   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.6946   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.1156   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.3566   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4019   -2.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8543   -3.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -3.6996   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -3.8986   -4.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -4.2630   -4.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -3.6284   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -3.3826   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -3.0413   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -3.5502   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -1.5450   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -0.9080    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    0.0201    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.2571    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    2.1366    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.2172    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.5292    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    3.0474    3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145    1.9251    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457    2.2452    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748    0.5627    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    0.4795    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -0.4218    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -1.5859    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.3293   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.1556   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.7402   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    1.7641   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    1.2981    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034   -0.6841    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    0.0961    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703   -1.4944    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031   -2.0003    1.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230   -0.7333    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5755   -0.3404    3.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259    1.8463    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    0.7066    4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    1.1195    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -1.7086    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -0.8461    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    3.4089   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    4.7766   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    2.3184   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.5441   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.0369   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -5.1732   -5.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -4.7060   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -3.4557   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -3.3360    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -4.4674   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862   -1.1972   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402   -0.0361   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    3.1591    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362    2.8528    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9827    2.6631    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    1.8747    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735    0.3005    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    0.1909    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573   -0.6966    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -1.7310    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6582   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    2.7674   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.9461    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088   -1.4172    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -0.3576   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765   -2.3751    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   -1.7406    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -1.3377    4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -0.5412    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 20 46  1  0
 46 47  2  0
 47 48  1  0
 11 49  1  0
 49 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  4  1  0
 50  8  1  0
 48 12  1  0
 47 16  1  0
 32 22  1  0
 44 34  1  0
  3 57  1  0
  4 58  1  0
  6 59  1  0
  9 60  1  0
 10 61  1  0
 13 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 36 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 49 83  1  0
 50 84  1  0
 51 85  1  0
 52 86  1  0
 53 87  1  0
 54 88  1  0
 55 89  1  0
 56 90  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7   12   13                                                       
CONECT    8    1    2   13                                                  
CONECT    9    3    4   50                                                  
CONECT   10    5    6   51                                                  
CONECT   11    5   15   34                                                  
CONECT   12    7   15   35                                                  
CONECT   13    7    8   52                                                  
CONECT   14    6   15   52                                                  
CONECT   15   11   12   14                                                  
CONECT   16   18   22   36                                                  
CONECT   17   19   23   37                                                  
CONECT   18   16   24   38                                                  
CONECT   19   17   25   39                                                  
CONECT   20   21   26   40                                                  
CONECT   21   20   27   41                                                  
CONECT   22   16   31   42                                                  
CONECT   23   17   32   43                                                  
CONECT   24   18   28   53                                                  
CONECT   25   19   29   54                                                  
CONECT   26   20   30   55                                                  
CONECT   27   21   33   56                                                  
CONECT   28   24   44   45                                                  
CONECT   29   25   46   47                                                  
CONECT   30   26   48   49                                                  
CONECT   31   22   50   53                                                  
CONECT   32   23   54   56                                                  
CONECT   33   27   51   55                                                  
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   28                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   30                                                            
CONECT   50    9   31                                                       
CONECT   51   10   33                                                       
CONECT   52   13   14                                                       
CONECT   53   24   31                                                       
CONECT   54   25   32                                                       
CONECT   55   26   33                                                       
CONECT   56   27   32                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0038294
HETATM    1  O1  UNL     1       9.516   2.510   2.157  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.113   1.711   2.886  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.435   1.916   3.219  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.423   0.515   3.420  1.00  0.00           C  
HETATM    5  O3  UNL     1       8.123   0.376   3.031  1.00  0.00           O  
HETATM    6  C3  UNL     1       7.906   0.135   1.687  1.00  0.00           C  
HETATM    7  O4  UNL     1       6.659  -0.461   1.504  1.00  0.00           O  
HETATM    8  C4  UNL     1       5.545   0.053   0.877  1.00  0.00           C  
HETATM    9  C5  UNL     1       4.390  -0.733   0.803  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.263  -0.253   0.187  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.206   1.009  -0.383  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.004   1.483  -1.022  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.963   2.736  -1.588  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.822   3.212  -2.206  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.882   4.357  -2.688  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.304   2.412  -2.258  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.455   2.841  -2.862  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.573   4.064  -3.441  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.542   1.957  -2.865  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.501   0.695  -2.295  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.633  -0.116  -2.350  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.728  -1.357  -1.785  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.615  -2.402  -2.727  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.831  -2.854  -3.168  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.641  -3.700  -4.366  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.481  -3.899  -4.798  1.00  0.00           O  
HETATM   27  O10 UNL     1      -5.752  -4.263  -4.999  1.00  0.00           O  
HETATM   28  C18 UNL     1      -5.595  -3.628  -2.083  1.00  0.00           C  
HETATM   29  O11 UNL     1      -6.965  -3.383  -2.169  1.00  0.00           O  
HETATM   30  C19 UNL     1      -5.133  -3.041  -0.763  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.839  -3.550  -0.529  1.00  0.00           O  
HETATM   32  C20 UNL     1      -5.033  -1.545  -0.991  1.00  0.00           C  
HETATM   33  O13 UNL     1      -5.010  -0.908   0.220  1.00  0.00           O  
HETATM   34  C21 UNL     1      -6.072   0.020   0.350  1.00  0.00           C  
HETATM   35  O14 UNL     1      -5.479   1.257   0.502  1.00  0.00           O  
HETATM   36  C22 UNL     1      -6.123   2.137   1.330  1.00  0.00           C  
HETATM   37  C23 UNL     1      -5.474   2.217   2.653  1.00  0.00           C  
HETATM   38  O15 UNL     1      -4.463   1.529   2.888  1.00  0.00           O  
HETATM   39  O16 UNL     1      -5.986   3.047   3.618  1.00  0.00           O  
HETATM   40  C24 UNL     1      -7.615   1.925   1.418  1.00  0.00           C  
HETATM   41  O17 UNL     1      -8.246   2.245   0.239  1.00  0.00           O  
HETATM   42  C25 UNL     1      -7.975   0.563   1.907  1.00  0.00           C  
HETATM   43  O18 UNL     1      -8.162   0.480   3.278  1.00  0.00           O  
HETATM   44  C26 UNL     1      -6.911  -0.422   1.494  1.00  0.00           C  
HETATM   45  O19 UNL     1      -7.584  -1.586   1.127  1.00  0.00           O  
HETATM   46  C27 UNL     1      -1.316   0.329  -1.707  1.00  0.00           C  
HETATM   47  C28 UNL     1      -0.194   1.156  -1.666  1.00  0.00           C  
HETATM   48  O20 UNL     1       0.908   0.740  -1.088  1.00  0.00           O  
HETATM   49  C29 UNL     1       4.336   1.764  -0.304  1.00  0.00           C  
HETATM   50  C30 UNL     1       5.490   1.298   0.315  1.00  0.00           C  
HETATM   51  C31 UNL     1       9.003  -0.684   1.052  1.00  0.00           C  
HETATM   52  O21 UNL     1       9.833   0.096   0.252  1.00  0.00           O  
HETATM   53  C32 UNL     1       9.770  -1.494   2.067  1.00  0.00           C  
HETATM   54  O22 UNL     1      10.903  -2.000   1.434  1.00  0.00           O  
HETATM   55  C33 UNL     1      10.223  -0.733   3.264  1.00  0.00           C  
HETATM   56  O23 UNL     1      11.576  -0.340   3.125  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.226   1.846   2.625  1.00  0.00           H  
HETATM   58  H2  UNL     1       9.377   0.707   4.541  1.00  0.00           H  
HETATM   59  H3  UNL     1       7.918   1.119   1.188  1.00  0.00           H  
HETATM   60  H4  UNL     1       4.412  -1.709   1.234  1.00  0.00           H  
HETATM   61  H5  UNL     1       2.357  -0.846   0.117  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.804   3.409  -1.582  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.945   4.777  -3.530  1.00  0.00           H  
HETATM   64  H8  UNL     1      -3.446   2.318  -3.351  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.909  -1.544  -1.074  1.00  0.00           H  
HETATM   66  H10 UNL     1      -5.523  -2.037  -3.470  1.00  0.00           H  
HETATM   67  H11 UNL     1      -5.677  -5.173  -5.427  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.443  -4.706  -2.157  1.00  0.00           H  
HETATM   69  H13 UNL     1      -7.321  -3.456  -3.088  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.746  -3.336   0.084  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.956  -4.467  -0.148  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.886  -1.197  -1.623  1.00  0.00           H  
HETATM   73  H17 UNL     1      -6.640  -0.036  -0.596  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.992   3.159   0.866  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.936   2.853   3.952  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.983   2.663   2.191  1.00  0.00           H  
HETATM   77  H21 UNL     1      -9.175   1.875   0.288  1.00  0.00           H  
HETATM   78  H22 UNL     1      -8.974   0.300   1.444  1.00  0.00           H  
HETATM   79  H23 UNL     1      -9.065   0.191   3.545  1.00  0.00           H  
HETATM   80  H24 UNL     1      -6.257  -0.697   2.368  1.00  0.00           H  
HETATM   81  H25 UNL     1      -7.615  -1.731   0.151  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.208  -0.658  -1.239  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.406   2.767  -0.714  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.337   1.946   0.338  1.00  0.00           H  
HETATM   85  H29 UNL     1       8.509  -1.417   0.380  1.00  0.00           H  
HETATM   86  H30 UNL     1       9.994  -0.358  -0.612  1.00  0.00           H  
HETATM   87  H31 UNL     1       9.177  -2.375   2.412  1.00  0.00           H  
HETATM   88  H32 UNL     1      10.996  -1.741   0.495  1.00  0.00           H  
HETATM   89  H33 UNL     1      10.204  -1.338   4.197  1.00  0.00           H  
HETATM   90  H34 UNL     1      11.920  -0.541   2.222  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   57
CONECT    4    5   55   58
CONECT    5    6
CONECT    6    7   51   59
CONECT    7    8
CONECT    8    9    9   50
CONECT    9   10   60
CONECT   10   11   11   61
CONECT   11   12   49
CONECT   12   13   13   48
CONECT   13   14   62
CONECT   14   15   15   16
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   18   63
CONECT   19   20   20   64
CONECT   20   21   46
CONECT   21   22
CONECT   22   23   32   65
CONECT   23   24
CONECT   24   25   28   66
CONECT   25   26   26   27
CONECT   27   67
CONECT   28   29   30   68
CONECT   29   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   72
CONECT   33   34
CONECT   34   35   44   73
CONECT   35   36
CONECT   36   37   40   74
CONECT   37   38   38   39
CONECT   39   75
CONECT   40   41   42   76
CONECT   41   77
CONECT   42   43   44   78
CONECT   43   79
CONECT   44   45   80
CONECT   45   81
CONECT   46   47   47   82
CONECT   47   48
CONECT   49   50   50   83
CONECT   50   84
CONECT   51   52   53   85
CONECT   52   86
CONECT   53   54   55   87
CONECT   54   88
CONECT   55   56   89
CONECT   56   90
END

HMDB0038294
     RDKit          3D
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide
 90 95  0  0  0  0  0  0  0  0999 V2000
    9.5164    2.5098    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    1.7114    2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    1.9162    3.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233    0.5151    3.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    0.3765    3.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058    0.1347    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -0.4611    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.0530    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -0.7332    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.2527    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.0086   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.4825   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7359   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.2119   -2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    4.3567   -2.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.4123   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    2.8413   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    4.0635   -3.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.9571   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.6946   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.1156   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.3566   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.4019   -2.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8543   -3.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -3.6996   -4.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -3.8986   -4.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -4.2630   -4.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -3.6284   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -3.3826   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -3.0413   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -3.5502   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -1.5450   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -0.9080    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    0.0201    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792    1.2571    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    2.1366    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.2172    2.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.5292    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    3.0474    3.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145    1.9251    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457    2.2452    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748    0.5627    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    0.4795    3.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -0.4218    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -1.5859    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.3293   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.1556   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.7402   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    1.7641   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    1.2981    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034   -0.6841    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    0.0961    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703   -1.4944    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031   -2.0003    1.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230   -0.7333    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5755   -0.3404    3.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259    1.8463    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    0.7066    4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    1.1195    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -1.7086    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -0.8461    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    3.4089   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    4.7766   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    2.3184   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.5441   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.0369   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -5.1732   -5.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -4.7060   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -3.4557   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -3.3360    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -4.4674   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862   -1.1972   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402   -0.0361   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    3.1591    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362    2.8528    3.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9827    2.6631    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1754    1.8747    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735    0.3005    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    0.1909    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573   -0.6966    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -1.7310    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6582   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    2.7674   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    1.9461    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088   -1.4172    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -0.3576   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765   -2.3751    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   -1.7406    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -1.3377    4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -0.5412    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 20 46  1  0
 46 47  2  0
 47 48  1  0
 11 49  1  0
 49 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  4  1  0
 50  8  1  0
 48 12  1  0
 47 16  1  0
 32 22  1  0
 44 34  1  0
  3 57  1  0
  4 58  1  0
  6 59  1  0
  9 60  1  0
 10 61  1  0
 13 62  1  0
 18 63  1  0
 19 64  1  0
 22 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 34 73  1  0
 36 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 49 83  1  0
 50 84  1  0
 51 85  1  0
 52 86  1  0
 53 87  1  0
 54 88  1  0
 55 89  1  0
 56 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{4-[7-({6-carboxy-3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₃H₃₄O₂₃

Average Molecular Weight

798.6093

Monoisotopic Molecular Weight

798.149087394

IUPAC Name

6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49)

InChI Key

ZXGPWPMIUHWEOJ-UHFFFAOYSA-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
Flavonoid-7-o-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038294)
Urine (HMDB: HMDB0038294)

Organ

Liver (HMDB: HMDB0038294)
Kidney (HMDB: HMDB0038294)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038294)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038294)

Cellular substructure

Extracellular (HMDB: HMDB0038294)
Cytoplasm (HMDB: HMDB0038294)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038294)

Source

Endogenous

Endogenous (HMDB: HMDB0038294)

Plant

Plant (HMDB: HMDB0038294)
Fabaceae (HMDB: HMDB0038294)

Exogenous

Food

Food (HMDB: HMDB0038294)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0038294)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 183 °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	3.06 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	375.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.22 m³·mol⁻¹	ChemAxon
Polarizability	73.65 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]+	249.812	30932474
DeepCCS	[M-H]-	247.971	30932474
DeepCCS	[M-2H]-	281.821	30932474
DeepCCS	[M+Na]+	255.746	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	252.1	32859911
AllCCS	[M+NH4]+	252.2	32859911
AllCCS	[M+Na]+	252.2	32859911
AllCCS	[M-H]-	256.6	32859911
AllCCS	[M+Na-2H]-	260.4	32859911
AllCCS	[M+HCOO]-	264.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O	6987.3	Standard polar	33892256
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O	6111.1	Standard non polar	33892256
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide	OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O	7409.8	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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-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 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide GC-MS (TMS_1_12) - 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 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Positive-QTOF	splash10-05c2-0000908500-28541291b1f3c4655bd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Positive-QTOF	splash10-0092-0120903000-f6244da3238729fcd62e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Positive-QTOF	splash10-002b-0320902100-626259e398c4ee785075	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Negative-QTOF	splash10-0f6t-0101327900-886551fa7fbdd5c241b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Negative-QTOF	splash10-00bd-0400957600-cb9f023edd25f146d0b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Negative-QTOF	splash10-002g-2713953200-73ed57fae6be7f81d015	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Positive-QTOF	splash10-0002-0000900400-cb133a62db8953557a89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Positive-QTOF	splash10-0002-0000900000-e3023d75edc375f70054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Positive-QTOF	splash10-0002-0000900000-e3023d75edc375f70054	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 10V, Negative-QTOF	splash10-0002-0000900600-6b6509c8803fb8f18d97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 20V, Negative-QTOF	splash10-0008-0000900000-d825562d405530d1f38d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide 40V, Negative-QTOF	splash10-0008-0000900000-edec19e2fbb052c000f4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017623

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

131752324

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-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide (HMDB0038294)

MOL for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D MOL for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D SDF for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D-SDF for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

PDB for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D PDB for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

SMILES for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

INCHI for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

Structure for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

3D Structure for HMDB0038294 (Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra