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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:42 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033395

Secondary Accession Numbers

HMDB33395

Metabolite Identification

Common Name

3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside

Description

3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside has been detected, but not quantified in, fruits. This could make 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside.

Structure

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

  Mrv0541 05061307062D          

 59 64  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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    2.0625    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
   -1.4289    0.8250    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
    1.4289   -2.4750    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
   -1.4289   -4.9500    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
    2.1434   -2.8875    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
   -0.7145   -5.3625    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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   -1.6500    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
    0.0000    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
    0.0000   -4.1250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -2.1434   -5.3625    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   -3.7125    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
   -0.7145   -6.1875    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  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 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 35 23  2  0  0  0  0
 36 27  1  0  0  0  0
 36 34  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40 12  1  0  0  0  0
 41 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52  4  1  0  0  0  0
 52 17  1  0  0  0  0
 53 13  1  0  0  0  0
 53 37  1  0  0  0  0
 54 15  1  0  0  0  0
 54 37  1  0  0  0  0
 55 20  1  0  0  0  0
 55 38  1  0  0  0  0
 56 21  1  0  0  0  0
 56 38  1  0  0  0  0
 57 22  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 59 39  1  0  0  0  0
M  END

HMDB0033395
     RDKit          3D
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] ...
109114  0  0  0  0  0  0  0  0999 V2000
   -0.5023    1.8836   -8.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    2.3052   -7.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    2.0221   -5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    1.3155   -5.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.0263   -4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.4417   -3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.1733   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8424   -1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    0.5775   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.2353    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.1688   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.0429   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -2.0322   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -3.2332   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.0872   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.0474    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.3743    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -0.7402    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    0.2911    3.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    0.5215    3.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    1.6513    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338    2.8421    2.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300   -0.6625    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2148   -0.2004    2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -1.6334    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -2.7490    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288   -1.9955    2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -2.4780    3.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    0.0188    2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.3627    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    0.4200    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.6421    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.9725    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.0376    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    1.2446   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.5507   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    0.4995   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.7619   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    1.2535   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.8232   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.9763    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.5223    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.9812    2.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.7385    4.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.1946    5.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.7327    4.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.3253    4.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.3886    2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -2.7760    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -0.9809    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -1.6358    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.2352   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.9621   -3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.6893   -2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.2085   -3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.1266   -2.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -0.6756   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    2.1457   -3.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.4460   -5.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.3130   -9.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.2633   -7.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.7793   -8.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    0.9717   -6.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.4596   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.0874   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    0.1092   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -1.1062   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -3.6357   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -4.0246   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.9673   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.5921   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -2.7278   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009   -1.0995   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0106    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468    0.9577    4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483    1.8324    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271    1.3877    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    2.8171    3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -1.2019    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513    0.1816    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.1458    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8828   -2.7300    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -2.7055    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -2.3695    4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.1924    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.2231    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.4162   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    2.1399   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.7727    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    2.1453   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.8866    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    1.3371    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    0.4823    6.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    2.2147    5.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    1.3030    5.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.8305    5.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061307062D          

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M  END
> <DATABASE_ID>
HMDB0033395

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3

> <INCHI_KEY>
SFPBPCAQVDGNMT-UHFFFAOYSA-N

> <FORMULA>
C39H50O20

> <MOLECULAR_WEIGHT>
838.8023

> <EXACT_MASS>
838.28954404

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
83.95900799967781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.9588026913333331

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771415181012243

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.268416352886303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043788379

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
199.0337000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033395
     RDKit          3D
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] ...
109114  0  0  0  0  0  0  0  0999 V2000
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   -5.4278   -2.7055    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7251   -0.4162   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1560    0.8866    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    1.3371    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    0.4823    6.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2851   -2.2072   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2652    3.0123   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   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      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   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      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   52                                                            
CONECT    5   10   14                                                       
CONECT    6    8   16                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   17                                                       
CONECT   10    5   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   40                                                       
CONECT   13   22   53                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3   24   54                                                  
CONECT   16    6    7   34                                                  
CONECT   17    8    9   52                                                  
CONECT   18   10   20   35                                                  
CONECT   19   11   23   41                                                  
CONECT   20   11   18   55                                                  
CONECT   21   12   25   56                                                  
CONECT   22   13   26   57                                                  
CONECT   23   19   27   35                                                  
CONECT   24   15   28   42                                                  
CONECT   25   21   29   43                                                  
CONECT   26   22   30   44                                                  
CONECT   27   23   36   45                                                  
CONECT   28   24   31   46                                                  
CONECT   29   25   32   47                                                  
CONECT   30   26   33   48                                                  
CONECT   31   28   37   49                                                  
CONECT   32   29   38   50                                                  
CONECT   33   30   39   51                                                  
CONECT   34   16   36   58                                                  
CONECT   35   18   23   58                                                  
CONECT   36   27   34   59                                                  
CONECT   37   31   53   54                                                  
CONECT   38   32   55   56                                                  
CONECT   39   33   57   59                                                  
CONECT   40   12                                                            
CONECT   41   19                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    4   17                                                       
CONECT   53   13   37                                                       
CONECT   54   15   37                                                       
CONECT   55   20   38                                                       
CONECT   56   21   38                                                       
CONECT   57   22   39                                                       
CONECT   58   34   35                                                       
CONECT   59   36   39                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0033395
HETATM    1  C1  UNL     1      -0.502   1.884  -8.122  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.492   2.305  -7.210  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.397   2.022  -5.867  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.689   1.315  -5.406  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.799   1.026  -4.085  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.187   1.442  -3.178  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.003   1.173  -1.750  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.245   0.842  -1.394  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.610   0.577  -0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.912   0.235   0.152  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.901   0.169  -0.958  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.590  -1.043  -1.734  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.420  -2.032  -1.938  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.988  -3.233  -2.756  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.805  -2.087  -1.417  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.317  -0.047   1.428  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.633  -0.374   1.655  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.235  -0.740   2.851  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.884   0.291   3.499  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.184   0.522   3.204  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.367   1.651   2.181  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.834   2.842   2.680  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.030  -0.663   2.871  1.00  0.00           C  
HETATM   24  O6  UNL     1      -9.215  -0.200   2.283  1.00  0.00           O  
HETATM   25  C19 UNL     1      -7.321  -1.633   1.948  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.116  -2.749   1.800  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.029  -1.996   2.684  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.393  -2.478   3.933  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.356   0.019   2.413  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.035   0.363   2.092  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.099   0.420   3.096  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.657   0.642   0.806  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.638   0.972   0.518  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.535   1.038   1.419  1.00  0.00           O  
HETATM   35  C25 UNL     1       0.972   1.245  -0.814  1.00  0.00           C  
HETATM   36  O11 UNL     1       2.298   1.551  -1.063  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.220   0.499  -1.125  1.00  0.00           C  
HETATM   38  O12 UNL     1       4.331   0.762  -0.303  1.00  0.00           O  
HETATM   39  C27 UNL     1       5.383   1.253  -1.031  1.00  0.00           C  
HETATM   40  C28 UNL     1       6.454   1.823  -0.158  1.00  0.00           C  
HETATM   41  O13 UNL     1       6.982   0.976   0.759  1.00  0.00           O  
HETATM   42  C29 UNL     1       6.199   0.522   1.777  1.00  0.00           C  
HETATM   43  O14 UNL     1       6.805   0.981   2.986  1.00  0.00           O  
HETATM   44  C30 UNL     1       6.016   0.739   4.083  1.00  0.00           C  
HETATM   45  C31 UNL     1       6.768   1.195   5.313  1.00  0.00           C  
HETATM   46  C32 UNL     1       5.711  -0.733   4.268  1.00  0.00           C  
HETATM   47  O15 UNL     1       6.856  -1.325   4.799  1.00  0.00           O  
HETATM   48  C33 UNL     1       5.274  -1.389   2.993  1.00  0.00           C  
HETATM   49  O16 UNL     1       5.380  -2.776   3.208  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.248  -0.981   1.889  1.00  0.00           C  
HETATM   51  O17 UNL     1       5.990  -1.636   0.715  1.00  0.00           O  
HETATM   52  C35 UNL     1       6.012   0.235  -1.972  1.00  0.00           C  
HETATM   53  O18 UNL     1       6.462   0.962  -3.098  1.00  0.00           O  
HETATM   54  C36 UNL     1       4.917  -0.689  -2.431  1.00  0.00           C  
HETATM   55  O19 UNL     1       5.179  -1.209  -3.707  1.00  0.00           O  
HETATM   56  C37 UNL     1       3.624   0.127  -2.511  1.00  0.00           C  
HETATM   57  O20 UNL     1       2.626  -0.676  -3.114  1.00  0.00           O  
HETATM   58  C38 UNL     1       1.262   2.146  -3.657  1.00  0.00           C  
HETATM   59  C39 UNL     1       1.380   2.446  -5.019  1.00  0.00           C  
HETATM   60  H1  UNL     1      -0.229   2.313  -9.110  1.00  0.00           H  
HETATM   61  H2  UNL     1      -1.483   2.263  -7.826  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.558   0.779  -8.159  1.00  0.00           H  
HETATM   63  H4  UNL     1      -1.478   0.972  -6.068  1.00  0.00           H  
HETATM   64  H5  UNL     1      -1.661   0.460  -3.686  1.00  0.00           H  
HETATM   65  H6  UNL     1      -3.836   1.087  -1.599  1.00  0.00           H  
HETATM   66  H7  UNL     1      -4.915   0.109  -0.567  1.00  0.00           H  
HETATM   67  H8  UNL     1      -2.592  -1.106  -2.161  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.831  -3.636  -3.351  1.00  0.00           H  
HETATM   69  H10 UNL     1      -3.601  -4.025  -2.086  1.00  0.00           H  
HETATM   70  H11 UNL     1      -3.171  -2.967  -3.450  1.00  0.00           H  
HETATM   71  H12 UNL     1      -5.785  -2.592  -0.405  1.00  0.00           H  
HETATM   72  H13 UNL     1      -6.418  -2.728  -2.116  1.00  0.00           H  
HETATM   73  H14 UNL     1      -6.301  -1.100  -1.353  1.00  0.00           H  
HETATM   74  H15 UNL     1      -4.392  -1.011   3.566  1.00  0.00           H  
HETATM   75  H16 UNL     1      -7.647   0.958   4.146  1.00  0.00           H  
HETATM   76  H17 UNL     1      -8.448   1.832   2.014  1.00  0.00           H  
HETATM   77  H18 UNL     1      -6.927   1.388   1.202  1.00  0.00           H  
HETATM   78  H19 UNL     1      -6.963   2.817   3.667  1.00  0.00           H  
HETATM   79  H20 UNL     1      -8.287  -1.202   3.789  1.00  0.00           H  
HETATM   80  H21 UNL     1      -9.751   0.182   3.011  1.00  0.00           H  
HETATM   81  H22 UNL     1      -7.061  -1.146   0.996  1.00  0.00           H  
HETATM   82  H23 UNL     1      -8.883  -2.730   2.411  1.00  0.00           H  
HETATM   83  H24 UNL     1      -5.428  -2.705   2.099  1.00  0.00           H  
HETATM   84  H25 UNL     1      -5.675  -2.369   4.608  1.00  0.00           H  
HETATM   85  H26 UNL     1      -2.616  -0.192   3.444  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.312   0.223   4.078  1.00  0.00           H  
HETATM   87  H28 UNL     1       2.725  -0.416  -0.682  1.00  0.00           H  
HETATM   88  H29 UNL     1       5.023   2.140  -1.656  1.00  0.00           H  
HETATM   89  H30 UNL     1       6.115   2.773   0.343  1.00  0.00           H  
HETATM   90  H31 UNL     1       7.327   2.145  -0.818  1.00  0.00           H  
HETATM   91  H32 UNL     1       5.156   0.887   1.792  1.00  0.00           H  
HETATM   92  H33 UNL     1       5.080   1.337   3.989  1.00  0.00           H  
HETATM   93  H34 UNL     1       6.651   0.482   6.169  1.00  0.00           H  
HETATM   94  H35 UNL     1       6.400   2.215   5.604  1.00  0.00           H  
HETATM   95  H36 UNL     1       7.827   1.303   5.083  1.00  0.00           H  
HETATM   96  H37 UNL     1       4.900  -0.831   5.017  1.00  0.00           H  
HETATM   97  H38 UNL     1       7.677  -0.812   4.577  1.00  0.00           H  
HETATM   98  H39 UNL     1       4.259  -1.088   2.739  1.00  0.00           H  
HETATM   99  H40 UNL     1       6.196  -2.976   3.739  1.00  0.00           H  
HETATM  100  H41 UNL     1       7.286  -1.231   2.221  1.00  0.00           H  
HETATM  101  H42 UNL     1       6.109  -2.594   0.747  1.00  0.00           H  
HETATM  102  H43 UNL     1       6.827  -0.339  -1.522  1.00  0.00           H  
HETATM  103  H44 UNL     1       6.381   0.362  -3.869  1.00  0.00           H  
HETATM  104  H45 UNL     1       4.745  -1.487  -1.696  1.00  0.00           H  
HETATM  105  H46 UNL     1       5.285  -2.207  -3.608  1.00  0.00           H  
HETATM  106  H47 UNL     1       3.866   1.005  -3.127  1.00  0.00           H  
HETATM  107  H48 UNL     1       2.658  -0.593  -4.113  1.00  0.00           H  
HETATM  108  H49 UNL     1       2.057   2.515  -2.991  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.265   3.012  -5.333  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   63
CONECT    5    6    6   64
CONECT    6    7   58
CONECT    7    8   35   35
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   16
CONECT   11   12   65   66
CONECT   12   13   13   67
CONECT   13   14   15
CONECT   14   68   69   70
CONECT   15   71   72   73
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   74
CONECT   19   20
CONECT   20   21   23   75
CONECT   21   22   76   77
CONECT   22   78
CONECT   23   24   25   79
CONECT   24   80
CONECT   25   26   27   81
CONECT   26   82
CONECT   27   28   83
CONECT   28   84
CONECT   29   30   85
CONECT   30   31   32   32
CONECT   31   86
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37
CONECT   37   38   56   87
CONECT   38   39
CONECT   39   40   52   88
CONECT   40   41   89   90
CONECT   41   42
CONECT   42   43   50   91
CONECT   43   44
CONECT   44   45   46   92
CONECT   45   93   94   95
CONECT   46   47   48   96
CONECT   47   97
CONECT   48   49   50   98
CONECT   49   99
CONECT   50   51  100
CONECT   51  101
CONECT   52   53   54  102
CONECT   53  103
CONECT   54   55   56  104
CONECT   55  105
CONECT   56   57  106
CONECT   57  107
CONECT   58   59   59  108
CONECT   59  109
END

HMDB0033395
     RDKit          3D
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] ...
109114  0  0  0  0  0  0  0  0999 V2000
   -0.5023    1.8836   -8.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    2.3052   -7.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    2.0221   -5.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    1.3155   -5.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.0263   -4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.4417   -3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.1733   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8424   -1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    0.5775   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.2353    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.1688   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.0429   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -2.0322   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -3.2332   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.0872   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.0474    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.3743    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -0.7402    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    0.2911    3.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    0.5215    3.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    1.6513    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338    2.8421    2.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300   -0.6625    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2148   -0.2004    2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -1.6334    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160   -2.7490    1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0288   -1.9955    2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -2.4780    3.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    0.0188    2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.3627    2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    0.4200    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.6421    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.9725    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.0376    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    1.2446   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.5507   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    0.4995   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.7619   -0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    1.2535   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.8232   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.9763    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.5223    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.9812    2.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.7385    4.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.1946    5.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.7327    4.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560   -1.3253    4.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.3886    2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -2.7760    3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -0.9809    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -1.6358    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.2352   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.9621   -3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.6893   -2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.2085   -3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.1266   -2.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -0.6756   -3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    2.1457   -3.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.4460   -5.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.3130   -9.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.2633   -7.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.7793   -8.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    0.9717   -6.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.4596   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    1.0874   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    0.1092   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -1.1062   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -3.6357   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -4.0246   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.9673   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.5921   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -2.7278   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009   -1.0995   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0106    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468    0.9577    4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483    1.8324    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271    1.3877    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    2.8171    3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -1.2019    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513    0.1816    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.1458    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8828   -2.7300    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -2.7055    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -2.3695    4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.1924    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.2231    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.4162   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    2.1399   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.7727    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    2.1453   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.8866    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    1.3371    3.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    0.4823    6.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    2.2147    5.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    1.3030    5.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.8305    5.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   -0.8121    4.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -1.0877    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -2.9762    3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -1.2309    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -2.5943    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -0.3393   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.3621   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.4872   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -2.2072   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0051   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.5927   -4.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.5149   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.0123   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  1 61  1  0
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 59109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₀

Average Molecular Weight

838.8023

Monoisotopic Molecular Weight

838.28954404

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3

InChI Key

SFPBPCAQVDGNMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

8-prenylated flavone
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033395)
Cytoplasm (HMDB: HMDB0033395)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033395)

Source

Exogenous

Exogenous (HMDB: HMDB0033395)

Food

Food (HMDB: HMDB0033395)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033395)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033395)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 217 °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	1.71 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.96	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.03 m³·mol⁻¹	ChemAxon
Polarizability	83.96 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]+	275.494	30932474
DeepCCS	[M-H]-	273.641	30932474
DeepCCS	[M-2H]-	307.486	30932474
DeepCCS	[M+Na]+	281.291	30932474
AllCCS	[M+H]+	270.4	32859911
AllCCS	[M+H-H2O]+	270.4	32859911
AllCCS	[M+NH4]+	270.4	32859911
AllCCS	[M+Na]+	270.4	32859911
AllCCS	[M-H]-	265.6	32859911
AllCCS	[M+Na-2H]-	270.8	32859911
AllCCS	[M+HCOO]-	276.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside	COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	5605.5	Standard polar	33892256
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside	COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	6243.4	Standard non polar	33892256
3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside	COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	7092.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 10V, Positive-QTOF	splash10-077i-0204089080-af42e12538e45d795917	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 20V, Positive-QTOF	splash10-02t9-0209074010-d27c3922bce18e5ba29e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 40V, Positive-QTOF	splash10-014i-1409021010-4c053485057b2eae5d26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 10V, Negative-QTOF	splash10-002r-4611255090-2b994a0d4c611d44dfc1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 20V, Negative-QTOF	splash10-02dj-4905186040-e211cb9760374cbe405d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 40V, Negative-QTOF	splash10-016r-4509341000-83662651653e67cde3cd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 10V, Positive-QTOF	splash10-004r-0000009040-cf2a04ee8937f4b0c453	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 20V, Positive-QTOF	splash10-004i-0000009010-45dd441fcee0319ff48d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 40V, Positive-QTOF	splash10-004i-0000009000-bd2bbcf4b2a0b22c9c67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 10V, Negative-QTOF	splash10-000i-0000000090-701755fd055183b8b866	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 20V, Negative-QTOF	splash10-000i-0000005090-43e5eeda8544735bfa17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside 40V, Negative-QTOF	splash10-004i-0000009010-b288a859cdf40eacd0c2	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011428

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

74978145

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 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside (HMDB0033395)

MOL for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

3D MOL for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

3D SDF for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

3D-SDF for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

PDB for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

3D PDB for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

SMILES for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

INCHI for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

Structure for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

3D Structure for HMDB0033395 (3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra