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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:28:38 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039933

Secondary Accession Numbers

HMDB39933

Metabolite Identification

Common Name

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

Description

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

Structure

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

  Mrv0541 05061311302D          

 71 77  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -1.4289   -6.6000    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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
   -2.1434   -5.3625    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
   -0.7145   -6.1875    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
    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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -0.7145   -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
   -5.7158   -1.6500    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -3.5724    2.0625    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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
    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
   -4.2868   -4.1250    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
   -5.0013    1.2375    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
   -5.0013   -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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
   -3.5724   -2.8875    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  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  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  2  0  0  0  0
 25  8  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 31  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 32  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  2  0  0  0  0
 49 25  2  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 39  2  0  0  0  0
 57 39  1  0  0  0  0
 58 40  2  0  0  0  0
 59 40  1  0  0  0  0
 60 41  2  0  0  0  0
 61 41  1  0  0  0  0
 62  1  1  0  0  0  0
 62 22  1  0  0  0  0
 63  2  1  0  0  0  0
 63 23  1  0  0  0  0
 64 16  1  0  0  0  0
 64 42  1  0  0  0  0
 65 21  1  0  0  0  0
 65 24  1  0  0  0  0
 66 25  1  0  0  0  0
 66 37  1  0  0  0  0
 67 33  1  0  0  0  0
 67 44  1  0  0  0  0
 68 36  1  0  0  0  0
 68 42  1  0  0  0  0
 69 34  1  0  0  0  0
 69 43  1  0  0  0  0
 70 35  1  0  0  0  0
 70 44  1  0  0  0  0
 71 38  1  0  0  0  0
 71 43  1  0  0  0  0
M  END

HMDB0039933
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide]
115121  0  0  0  0  0  0  0  0999 V2000
   -9.3494    4.3597    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    5.5752    2.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    5.8610    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    4.9821    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    5.3389    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    4.4388    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    3.2709   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    2.2953   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5717   -1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.0812   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.0230   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -1.0977   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.3502   -1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -2.7187   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1548   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.5877    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.6081    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.2668    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -0.3835    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -1.6932    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.7323    1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.0611    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -2.3188    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -2.6506    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -3.9641   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -1.6428   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.8543   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -2.9907   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748   -0.7246   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532    0.5462   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    1.7314   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    1.6261   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    2.7689   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.0187   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6896    5.1711   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6544    4.1395   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    5.3900   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    5.4888    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    2.9905   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    0.6863   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099   -0.3375    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.0502    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.9434    3.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -3.0387    3.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -4.3381    3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -5.3554    3.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -4.5891    2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -3.1027    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -2.4700    3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -4.6205   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -5.1372   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -5.8499   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -5.9189    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -6.4678   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -4.1712   -2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -4.9819   -3.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -3.1931   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -2.1887   -3.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -0.8114   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -1.0738   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -0.2281    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    0.5923    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.2216    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544   -1.1766   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.5169   -1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.6479   -2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.1966   -3.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    6.5713    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    7.4757    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110    7.1012    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6749    7.9621    3.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    3.5566    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4423    4.5004    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    4.0530    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    4.0401    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    4.7902   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    2.9570   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.2105   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.0954   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -3.2652   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -3.1499   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -3.2609    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.8625    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -0.0908    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
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 71115  1  0
M  END

  Mrv0541 05061311302D          

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M  END
> <DATABASE_ID>
HMDB0039933

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+

> <INCHI_KEY>
LTLVGBOSZMAIHB-XBXARRHUSA-N

> <FORMULA>
C44H44O27

> <MOLECULAR_WEIGHT>
1004.804

> <EXACT_MASS>
1004.206996202

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
95.21056148953235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-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>
1.80

> <JCHEM_LOGP>
0.2727562279999993

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9985386879812927

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.455373818538191

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
420.41000000000014

> <JCHEM_REFRACTIVITY>
223.96210000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-4-yl)oxy]-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

$$$$

HMDB0039933
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide]
115121  0  0  0  0  0  0  0  0999 V2000
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   -7.4102    5.8610    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    4.9821    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    5.3389    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    4.4388    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   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
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HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
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HETATM   28  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
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HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
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HETATM   32  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
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HETATM   35  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
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HETATM   37  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
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HETATM   57  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   62                                                            
CONECT    2   63                                                            
CONECT    3    6   14                                                       
CONECT    4    8   14                                                       
CONECT    5    7   15                                                       
CONECT    6    3   17                                                       
CONECT    7    5   18                                                       
CONECT    8    4   25                                                       
CONECT    9   14   22                                                       
CONECT   10   15   23                                                       
CONECT   11   16   19                                                       
CONECT   12   16   24                                                       
CONECT   13   20   21                                                       
CONECT   14    3    4    9                                                  
CONECT   15    5   10   21                                                  
CONECT   16   11   12   64                                                  
CONECT   17    6   22   45                                                  
CONECT   18    7   23   46                                                  
CONECT   19   11   26   47                                                  
CONECT   20   13   26   48                                                  
CONECT   21   13   15   65                                                  
CONECT   22    9   17   62                                                  
CONECT   23   10   18   63                                                  
CONECT   24   12   26   65                                                  
CONECT   25    8   49   66                                                  
CONECT   26   19   20   24                                                  
CONECT   27   29   34   50                                                  
CONECT   28   30   35   51                                                  
CONECT   29   27   37   52                                                  
CONECT   30   28   38   53                                                  
CONECT   31   33   36   54                                                  
CONECT   32   33   42   55                                                  
CONECT   33   31   32   67                                                  
CONECT   34   27   39   69                                                  
CONECT   35   28   40   70                                                  
CONECT   36   31   41   68                                                  
CONECT   37   29   43   66                                                  
CONECT   38   30   44   71                                                  
CONECT   39   34   56   57                                                  
CONECT   40   35   58   59                                                  
CONECT   41   36   60   61                                                  
CONECT   42   32   64   68                                                  
CONECT   43   37   69   71                                                  
CONECT   44   38   67   70                                                  
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   39                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   40                                                            
CONECT   60   41                                                            
CONECT   61   41                                                            
CONECT   62    1   22                                                       
CONECT   63    2   23                                                       
CONECT   64   16   42                                                       
CONECT   65   21   24                                                       
CONECT   66   25   37                                                       
CONECT   67   33   44                                                       
CONECT   68   36   42                                                       
CONECT   69   34   43                                                       
CONECT   70   35   44                                                       
CONECT   71   38   43                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

COMPND    HMDB0039933
HETATM    1  C1  UNL     1      -9.349   4.360   2.346  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.691   5.575   2.622  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.410   5.861   2.116  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.691   4.982   1.335  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.436   5.339   0.862  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.618   4.439   0.009  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.993   3.271  -0.385  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.310   2.295  -1.211  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.184   2.572  -1.683  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.837   1.081  -1.501  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.368   0.023  -2.274  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.948  -1.098  -1.294  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.642  -1.350  -1.209  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.362  -2.719  -1.274  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.407  -3.155  -0.279  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.372  -2.588   0.963  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.065  -2.608   1.448  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.663  -1.267   1.348  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.276  -0.384   2.335  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.123  -1.693   1.657  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.065  -0.732   1.390  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.325  -1.061   0.885  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.741  -2.319   0.614  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.027  -2.651   0.108  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.313  -3.964  -0.118  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.899  -1.643  -0.122  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.174  -1.854  -0.609  1.00  0.00           C  
HETATM   28  O9  UNL     1       8.581  -2.991  -0.862  1.00  0.00           O  
HETATM   29  C20 UNL     1       8.975  -0.725  -0.798  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.553   0.546  -0.529  1.00  0.00           C  
HETATM   31  C22 UNL     1       9.404   1.731  -0.736  1.00  0.00           C  
HETATM   32  C23 UNL     1      10.674   1.626  -1.216  1.00  0.00           C  
HETATM   33  C24 UNL     1      11.465   2.769  -1.396  1.00  0.00           C  
HETATM   34  C25 UNL     1      10.943   4.019  -1.078  1.00  0.00           C  
HETATM   35  O10 UNL     1      11.690   5.171  -1.237  1.00  0.00           O  
HETATM   36  C26 UNL     1       9.654   4.140  -0.587  1.00  0.00           C  
HETATM   37  O11 UNL     1       9.154   5.390  -0.270  1.00  0.00           O  
HETATM   38  C27 UNL     1       7.826   5.489   0.237  1.00  0.00           C  
HETATM   39  C28 UNL     1       8.909   2.990  -0.428  1.00  0.00           C  
HETATM   40  O12 UNL     1       7.339   0.686  -0.071  1.00  0.00           O  
HETATM   41  C29 UNL     1       6.510  -0.338   0.142  1.00  0.00           C  
HETATM   42  C30 UNL     1       5.248  -0.050   0.636  1.00  0.00           C  
HETATM   43  O13 UNL     1       2.177  -1.943   3.049  1.00  0.00           O  
HETATM   44  C31 UNL     1       1.416  -3.039   3.388  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.089  -4.338   3.266  1.00  0.00           C  
HETATM   46  O14 UNL     1       1.377  -5.355   3.559  1.00  0.00           O  
HETATM   47  O15 UNL     1       3.376  -4.589   2.878  1.00  0.00           O  
HETATM   48  C33 UNL     1       0.030  -3.103   2.837  1.00  0.00           C  
HETATM   49  O16 UNL     1      -0.852  -2.470   3.717  1.00  0.00           O  
HETATM   50  O17 UNL     1      -1.525  -4.620  -0.166  1.00  0.00           O  
HETATM   51  C34 UNL     1      -1.071  -5.137  -1.379  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.203  -5.850  -1.053  1.00  0.00           C  
HETATM   53  O18 UNL     1       0.683  -5.919   0.120  1.00  0.00           O  
HETATM   54  O19 UNL     1       0.890  -6.468  -2.098  1.00  0.00           O  
HETATM   55  C36 UNL     1      -0.781  -4.171  -2.468  1.00  0.00           C  
HETATM   56  O20 UNL     1      -0.767  -4.982  -3.669  1.00  0.00           O  
HETATM   57  C37 UNL     1      -1.909  -3.193  -2.653  1.00  0.00           C  
HETATM   58  O21 UNL     1      -1.654  -2.189  -3.552  1.00  0.00           O  
HETATM   59  O22 UNL     1      -4.677  -0.811  -0.151  1.00  0.00           O  
HETATM   60  C38 UNL     1      -6.034  -1.074  -0.424  1.00  0.00           C  
HETATM   61  C39 UNL     1      -6.844  -0.228   0.468  1.00  0.00           C  
HETATM   62  O23 UNL     1      -6.263   0.592   1.269  1.00  0.00           O  
HETATM   63  O24 UNL     1      -8.225  -0.222   0.537  1.00  0.00           O  
HETATM   64  C40 UNL     1      -6.454  -1.177  -1.818  1.00  0.00           C  
HETATM   65  O25 UNL     1      -7.698  -0.517  -1.933  1.00  0.00           O  
HETATM   66  C41 UNL     1      -5.587  -0.648  -2.928  1.00  0.00           C  
HETATM   67  O26 UNL     1      -6.200   0.197  -3.802  1.00  0.00           O  
HETATM   68  C42 UNL     1      -4.949   6.571   1.196  1.00  0.00           C  
HETATM   69  C43 UNL     1      -5.681   7.476   2.000  1.00  0.00           C  
HETATM   70  C44 UNL     1      -6.911   7.101   2.452  1.00  0.00           C  
HETATM   71  O27 UNL     1      -7.675   7.962   3.251  1.00  0.00           O  
HETATM   72  H1  UNL     1      -8.992   3.557   3.036  1.00  0.00           H  
HETATM   73  H2  UNL     1     -10.442   4.500   2.578  1.00  0.00           H  
HETATM   74  H3  UNL     1      -9.298   4.053   1.291  1.00  0.00           H  
HETATM   75  H4  UNL     1      -7.111   4.040   1.103  1.00  0.00           H  
HETATM   76  H5  UNL     1      -3.647   4.790  -0.292  1.00  0.00           H  
HETATM   77  H6  UNL     1      -5.997   2.957  -0.053  1.00  0.00           H  
HETATM   78  H7  UNL     1      -3.538   0.211  -2.935  1.00  0.00           H  
HETATM   79  H8  UNL     1      -4.440  -2.095  -1.611  1.00  0.00           H  
HETATM   80  H9  UNL     1      -3.375  -3.265  -1.085  1.00  0.00           H  
HETATM   81  H10 UNL     1      -0.333  -3.150  -0.643  1.00  0.00           H  
HETATM   82  H11 UNL     1       0.573  -3.261   0.769  1.00  0.00           H  
HETATM   83  H12 UNL     1       0.648  -0.862   0.338  1.00  0.00           H  
HETATM   84  H13 UNL     1       1.067  -0.091   2.888  1.00  0.00           H  
HETATM   85  H14 UNL     1       2.310  -2.616   1.110  1.00  0.00           H  
HETATM   86  H15 UNL     1       4.090  -3.147   0.774  1.00  0.00           H  
HETATM   87  H16 UNL     1       7.099  -4.398  -0.469  1.00  0.00           H  
HETATM   88  H17 UNL     1       9.960  -0.875  -1.171  1.00  0.00           H  
HETATM   89  H18 UNL     1      11.128   0.678  -1.478  1.00  0.00           H  
HETATM   90  H19 UNL     1      12.458   2.660  -1.788  1.00  0.00           H  
HETATM   91  H20 UNL     1      12.630   5.133  -1.591  1.00  0.00           H  
HETATM   92  H21 UNL     1       7.677   4.721   1.044  1.00  0.00           H  
HETATM   93  H22 UNL     1       7.700   6.513   0.671  1.00  0.00           H  
HETATM   94  H23 UNL     1       7.060   5.326  -0.522  1.00  0.00           H  
HETATM   95  H24 UNL     1       7.903   3.030  -0.045  1.00  0.00           H  
HETATM   96  H25 UNL     1       4.904   0.975   0.850  1.00  0.00           H  
HETATM   97  H26 UNL     1       1.269  -2.921   4.528  1.00  0.00           H  
HETATM   98  H27 UNL     1       3.538  -5.180   2.052  1.00  0.00           H  
HETATM   99  H28 UNL     1      -0.231  -4.211   2.792  1.00  0.00           H  
HETATM  100  H29 UNL     1      -0.408  -1.807   4.294  1.00  0.00           H  
HETATM  101  H30 UNL     1      -1.769  -5.905  -1.783  1.00  0.00           H  
HETATM  102  H31 UNL     1       0.900  -7.489  -2.132  1.00  0.00           H  
HETATM  103  H32 UNL     1       0.217  -3.724  -2.390  1.00  0.00           H  
HETATM  104  H33 UNL     1      -1.517  -5.609  -3.665  1.00  0.00           H  
HETATM  105  H34 UNL     1      -2.774  -3.826  -3.047  1.00  0.00           H  
HETATM  106  H35 UNL     1      -2.312  -2.257  -4.304  1.00  0.00           H  
HETATM  107  H36 UNL     1      -6.149  -2.127   0.032  1.00  0.00           H  
HETATM  108  H37 UNL     1      -8.633  -0.835   1.267  1.00  0.00           H  
HETATM  109  H38 UNL     1      -6.715  -2.244  -2.115  1.00  0.00           H  
HETATM  110  H39 UNL     1      -8.068  -0.590  -2.842  1.00  0.00           H  
HETATM  111  H40 UNL     1      -5.127  -1.498  -3.514  1.00  0.00           H  
HETATM  112  H41 UNL     1      -6.732   0.862  -3.344  1.00  0.00           H  
HETATM  113  H42 UNL     1      -3.975   6.854   0.824  1.00  0.00           H  
HETATM  114  H43 UNL     1      -5.294   8.447   2.265  1.00  0.00           H  
HETATM  115  H44 UNL     1      -8.593   7.654   3.567  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3
CONECT    3    4    4   70
CONECT    4    5   75
CONECT    5    6   68   68
CONECT    6    7    7   76
CONECT    7    8   77
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   66   78
CONECT   12   13   59   79
CONECT   13   14
CONECT   14   15   57   80
CONECT   15   16   50   81
CONECT   16   17
CONECT   17   18   48   82
CONECT   18   19   20   83
CONECT   19   84
CONECT   20   21   43   85
CONECT   21   22
CONECT   22   23   23   42
CONECT   23   24   86
CONECT   24   25   26   26
CONECT   25   87
CONECT   26   27   41
CONECT   27   28   28   29
CONECT   29   30   30   88
CONECT   30   31   40
CONECT   31   32   32   39
CONECT   32   33   89
CONECT   33   34   34   90
CONECT   34   35   36
CONECT   35   91
CONECT   36   37   39   39
CONECT   37   38
CONECT   38   92   93   94
CONECT   39   95
CONECT   40   41
CONECT   41   42   42
CONECT   42   96
CONECT   43   44
CONECT   44   45   48   97
CONECT   45   46   46   47
CONECT   47   98
CONECT   48   49   99
CONECT   49  100
CONECT   50   51
CONECT   51   52   55  101
CONECT   52   53   53   54
CONECT   54  102
CONECT   55   56   57  103
CONECT   56  104
CONECT   57   58  105
CONECT   58  106
CONECT   59   60
CONECT   60   61   64  107
CONECT   61   62   62   63
CONECT   63  108
CONECT   64   65   66  109
CONECT   65  110
CONECT   66   67  111
CONECT   67  112
CONECT   68   69  113
CONECT   69   70   70  114
CONECT   70   71
CONECT   71  115
END

HMDB0039933
     RDKit          3D
Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide]
115121  0  0  0  0  0  0  0  0999 V2000
   -9.3494    4.3597    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    5.5752    2.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    5.8610    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    4.9821    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361    5.3389    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    4.4388    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    3.2709   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    2.2953   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5717   -1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.0812   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.0230   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -1.0977   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.3502   -1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -2.7187   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -3.1548   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.5877    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.6081    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.2668    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -0.3835    2.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -1.6932    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.7323    1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.0611    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -2.3188    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -2.6506    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -3.9641   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -1.6428   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.8543   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -2.9907   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1544    5.3900   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1772   -1.9434    3.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0887   -4.3381    3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-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

C₄₄H₄₄O₂₇

Average Molecular Weight

1004.804

Monoisotopic Molecular Weight

1004.206996202

IUPAC Name

6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-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-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-4-yl)oxy]-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

380468-63-3

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+

InChI Key

LTLVGBOSZMAIHB-XBXARRHUSA-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
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0039933)

Organ

Liver (HMDB: HMDB0039933)
Kidney (HMDB: HMDB0039933)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039933)

Cellular substructure

Extracellular (HMDB: HMDB0039933)
Cytoplasm (HMDB: HMDB0039933)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039933)

Source

Endogenous

Endogenous (HMDB: HMDB0039933)

Plant

Plant (HMDB: HMDB0039933)
Fabaceae (HMDB: HMDB0039933)

Exogenous

Food

Food (HMDB: HMDB0039933)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0039933)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0039933)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254 - 255 °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	0.5 g/L	ALOGPS
logP	1.8	ALOGPS
logP	0.27	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	420.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	223.96 m³·mol⁻¹	ChemAxon
Polarizability	95.21 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	304.15	30932474
DeepCCS	[M-H]-	302.268	30932474
DeepCCS	[M-2H]-	336.302	30932474
DeepCCS	[M+Na]+	310.321	30932474
AllCCS	[M+H]+	281.4	32859911
AllCCS	[M+H-H2O]+	282.1	32859911
AllCCS	[M+NH4]+	280.8	32859911
AllCCS	[M+Na]+	280.6	32859911
AllCCS	[M-H]-	283.0	32859911
AllCCS	[M+Na-2H]-	288.2	32859911
AllCCS	[M+HCOO]-	293.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Positive-QTOF	splash10-0ug0-1309707125-c2032dc516511d132a06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Positive-QTOF	splash10-0udi-0219503001-0510754fc28a06acffbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Positive-QTOF	splash10-0ufr-0439301002-60f2a532c8921a0da6e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Negative-QTOF	splash10-0k95-3683425069-1bfc354231bb383cc861	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Negative-QTOF	splash10-004m-0972311014-67a6fd1711efcde2c976	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Negative-QTOF	splash10-004m-0962201000-be1c8967a3c3d17a89a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Positive-QTOF	splash10-0zfr-4009000000-0568d6e5c9c109fb1346	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 10V, Negative-QTOF	splash10-0f6t-6090000000-b6c7b153f85b57431d0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 20V, Negative-QTOF	splash10-0002-0090000000-59b41aa66498f4767d56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] 40V, Negative-QTOF	splash10-0002-0090000000-8037a8afc84ba87df859	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

FDB019595

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

131752761

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 Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] (HMDB0039933)

MOL for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

3D MOL for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

3D SDF for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

3D-SDF for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

PDB for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

3D PDB for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

SMILES for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

INCHI for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

Structure for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

3D Structure for HMDB0039933 (Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra