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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:02:08 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041357

Secondary Accession Numbers

HMDB41357

Metabolite Identification

Common Name

Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside

Description

Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 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. Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside has been detected, but not quantified in, citrus and limes (Citrus aurantiifolia). This could make kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside.

Structure

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


  Mrv0541 05061312362D          

 53 57  0  0  0  0            999 V2000
   -1.0164   -4.8395    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    0.8250    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    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
   -4.2868    0.0000    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
    2.8579    0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -3.7125    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
    0.0000   -4.1250    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
   -3.5724   -1.2375    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   -1.6500    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    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
    2.8579   -2.4750    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
   -5.0013   -0.4125    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
   -2.8579   -2.4750    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  1  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 19  2  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  2  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 33  1  0  0  0  0
 48 11  1  0  0  0  0
 48 20  1  0  0  0  0
 49 14  1  0  0  0  0
 49 31  1  0  0  0  0
 50 16  1  0  0  0  0
 50 29  1  0  0  0  0
 51 17  1  0  0  0  0
 51 31  1  0  0  0  0
 52 18  1  0  0  0  0
 52 32  1  0  0  0  0
 53 30  1  0  0  0  0
 53 32  1  0  0  0  0
M  END

HMDB0041357
     RDKit          3D
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
    8.6530   -3.9770    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.5166    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -2.5275   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.6698    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -0.2451    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.2109    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289    0.6696    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -2.3276    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.0603   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -0.7962   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -0.1130    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1375    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.0756   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.3654   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.5140   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.2905   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.9951    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.1635    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -0.5085    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.1718    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.9098    3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.0170    3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -2.7904    4.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.3750    3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.6342    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.0399    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.4575    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.1546    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.6863   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.3924   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930    0.7877   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4548    1.4744   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983    0.5686    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1723    1.1549    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1076    0.2185    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3674    0.1041   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583   -1.0831   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395   -0.1649   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312    0.8362   -3.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -0.4323   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810   -0.6605   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.5239   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    1.8533   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.6888   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.3085   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.5839   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    2.3532   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.0487   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.1007   -3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.3367   -2.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.4918   -3.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    2.4597   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    3.0088   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1329    1.5058    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -2.5835    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -3.1479   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    1.7058   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6610    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.6285   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.4833   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.6917    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.6284    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -3.5648    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.2491    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.9305    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -0.5066    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2167    1.4796   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8401   -0.3233    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559    1.3781    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565    2.1094    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8727    0.7604    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8238   -1.2719   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241   -1.1019   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791    1.6773   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0162   -1.2981   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.5972   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.9645   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.1113   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.0750   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7927   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.1786   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.6694   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.1336   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    3.6927   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 83  1  0
 42 84  1  0
 44 85  1  0
 48 86  1  0
 49 87  1  0
 50 88  1  0
 51 89  1  0
 52 90  1  0
 53 91  1  0
M  END


  Mrv0541 05061312362D          

 53 57  0  0  0  0            999 V2000
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
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 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  1  1  0  0  0  0
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 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 19  2  0  0  0  0
 38 19  1  0  0  0  0
 39 20  2  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  2  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 33  1  0  0  0  0
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 48 20  1  0  0  0  0
 49 14  1  0  0  0  0
 49 31  1  0  0  0  0
 50 16  1  0  0  0  0
 50 29  1  0  0  0  0
 51 17  1  0  0  0  0
 51 31  1  0  0  0  0
 52 18  1  0  0  0  0
 52 32  1  0  0  0  0
 53 30  1  0  0  0  0
 53 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)

> <INCHI_KEY>
KNBPTHQAIKQFMM-UHFFFAOYSA-N

> <FORMULA>
C33H38O20

> <MOLECULAR_WEIGHT>
754.6428

> <EXACT_MASS>
754.195643656

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.51403819666115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.1931081839999997

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.10203020979966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753143699078802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102966195386

> <JCHEM_POLAR_SURFACE_AREA>
329.12000000000006

> <JCHEM_REFRACTIVITY>
170.0845000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041357
     RDKit          3D
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
    8.6530   -3.9770    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.5166    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -2.5275   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.6698    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -0.2451    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.2109    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289    0.6696    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -2.3276    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.0603   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -0.7962   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -0.1130    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1375    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.0756   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.3654   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.5140   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.2905   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.9951    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.1635    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -0.5085    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.1718    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.9098    3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.0170    3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -2.7904    4.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.3750    3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.6342    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.0399    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.4575    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.1546    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.6863   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.3924   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930    0.7877   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4548    1.4744   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983    0.5686    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1723    1.1549    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1076    0.2185    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3674    0.1041   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583   -1.0831   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395   -0.1649   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312    0.8362   -3.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -0.4323   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810   -0.6605   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.5239   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    1.8533   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.6888   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.3085   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.5839   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    2.3532   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.0487   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.1007   -3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.3367   -2.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.4918   -3.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    2.4597   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    3.0088   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8024   -2.0749   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -2.0109    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -1.8248    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1329    1.5058    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -2.5835    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2087    1.6610    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.6285   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.4833   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.6917    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.6284    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -3.5648    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.2491    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.9305    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -0.5066    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2167    1.4796   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8401   -0.3233    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559    1.3781    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565    2.1094    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8727    0.7604    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735    0.8527   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8238   -1.2719   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241   -1.1019   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791    1.6773   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0162   -1.2981   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.5972   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.9645   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.1113   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.0750   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7927   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.1786   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.6694   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.1336   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    3.6927   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 15 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 13  1  0
 46 17  1  0
 25 19  1  0
 45 27  1  0
 40 31  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 44 85  1  0
 48 86  1  0
 49 87  1  0
 50 88  1  0
 51 89  1  0
 52 90  1  0
 53 91  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.897  -9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.437  -6.366   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   16                                                       
CONECT    8   19   33                                                       
CONECT    9   20   33                                                       
CONECT   10   17   34                                                       
CONECT   11   18   48                                                       
CONECT   12    2    3   29                                                  
CONECT   13    4    5   35                                                  
CONECT   14    6    7   49                                                  
CONECT   15    6   21   36                                                  
CONECT   16    7   21   50                                                  
CONECT   17   10   22   51                                                  
CONECT   18   11   23   52                                                  
CONECT   19    8   37   38                                                  
CONECT   20    9   39   48                                                  
CONECT   21   15   16   24                                                  
CONECT   22   17   25   40                                                  
CONECT   23   18   26   41                                                  
CONECT   24   21   30   42                                                  
CONECT   25   22   27   43                                                  
CONECT   26   23   28   44                                                  
CONECT   27   25   31   45                                                  
CONECT   28   26   32   46                                                  
CONECT   29   12   30   50                                                  
CONECT   30   24   29   53                                                  
CONECT   31   27   49   51                                                  
CONECT   32   28   52   53                                                  
CONECT   33    1    8    9   47                                             
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   33                                                            
CONECT   48   11   20                                                       
CONECT   49   14   31                                                       
CONECT   50   16   29                                                       
CONECT   51   17   31                                                       
CONECT   52   18   32                                                       
CONECT   53   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0041357
HETATM    1  C1  UNL     1       8.653  -3.977   1.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.546  -2.517   0.555  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.270  -2.527  -0.617  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.164  -1.670   1.627  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.256  -0.245   1.318  1.00  0.00           C  
HETATM    6  O2  UNL     1       9.015   0.211   0.182  1.00  0.00           O  
HETATM    7  O3  UNL     1       9.629   0.670   2.319  1.00  0.00           O  
HETATM    8  C5  UNL     1       7.065  -2.328   0.369  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.602  -1.060  -0.174  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.691  -0.796  -1.415  1.00  0.00           O  
HETATM   11  O5  UNL     1       6.050  -0.113   0.652  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.560   1.138   0.298  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.411   1.076  -0.712  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.353   0.365  -0.240  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.206   0.514  -0.920  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.275   1.290  -0.143  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.055   0.995   0.014  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.556   0.164   0.985  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.257  -0.509   1.985  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.520  -0.172   2.329  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.264  -0.910   3.254  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.731  -2.017   3.856  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.445  -2.790   4.793  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.433  -2.375   3.514  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.277  -1.634   2.602  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.873  -0.040   1.007  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.751   0.457   0.219  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.113   0.155   0.357  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.068   0.686  -0.488  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.399   0.392  -0.351  1.00  0.00           O  
HETATM   31  C21 UNL     1      -7.493   0.788  -1.065  1.00  0.00           C  
HETATM   32  O11 UNL     1      -8.455   1.474  -0.315  1.00  0.00           O  
HETATM   33  C22 UNL     1      -9.398   0.569   0.160  1.00  0.00           C  
HETATM   34  C23 UNL     1     -10.172   1.155   1.309  1.00  0.00           C  
HETATM   35  O12 UNL     1     -11.108   0.218   1.747  1.00  0.00           O  
HETATM   36  C24 UNL     1     -10.367   0.104  -0.907  1.00  0.00           C  
HETATM   37  O13 UNL     1     -10.958  -1.083  -0.424  1.00  0.00           O  
HETATM   38  C25 UNL     1      -9.540  -0.165  -2.148  1.00  0.00           C  
HETATM   39  O14 UNL     1      -9.631   0.836  -3.083  1.00  0.00           O  
HETATM   40  C26 UNL     1      -8.107  -0.432  -1.736  1.00  0.00           C  
HETATM   41  O15 UNL     1      -7.381  -0.661  -2.903  1.00  0.00           O  
HETATM   42  C27 UNL     1      -4.615   1.524  -1.468  1.00  0.00           C  
HETATM   43  C28 UNL     1      -3.253   1.853  -1.640  1.00  0.00           C  
HETATM   44  O16 UNL     1      -2.903   2.689  -2.636  1.00  0.00           O  
HETATM   45  C29 UNL     1      -2.310   1.308  -0.780  1.00  0.00           C  
HETATM   46  C30 UNL     1      -0.961   1.584  -0.890  1.00  0.00           C  
HETATM   47  O17 UNL     1      -0.561   2.353  -1.783  1.00  0.00           O  
HETATM   48  C31 UNL     1       2.360   1.049  -2.320  1.00  0.00           C  
HETATM   49  O18 UNL     1       3.132   0.101  -3.035  1.00  0.00           O  
HETATM   50  C32 UNL     1       3.128   2.337  -2.342  1.00  0.00           C  
HETATM   51  O19 UNL     1       3.967   2.492  -3.432  1.00  0.00           O  
HETATM   52  C33 UNL     1       3.982   2.460  -1.094  1.00  0.00           C  
HETATM   53  O20 UNL     1       3.248   3.009  -0.053  1.00  0.00           O  
HETATM   54  H1  UNL     1       7.877  -4.615   0.664  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.484  -3.919   2.226  1.00  0.00           H  
HETATM   56  H3  UNL     1       9.680  -4.347   0.962  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.802  -2.075  -1.369  1.00  0.00           H  
HETATM   58  H5  UNL     1      10.211  -2.011   1.853  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.633  -1.825   2.603  1.00  0.00           H  
HETATM   60  H7  UNL     1      10.133   1.506   2.060  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.530  -2.583   1.331  1.00  0.00           H  
HETATM   62  H9  UNL     1       6.710  -3.148  -0.325  1.00  0.00           H  
HETATM   63  H10 UNL     1       6.386   1.706  -0.204  1.00  0.00           H  
HETATM   64  H11 UNL     1       5.209   1.661   1.200  1.00  0.00           H  
HETATM   65  H12 UNL     1       4.866   0.628  -1.641  1.00  0.00           H  
HETATM   66  H13 UNL     1       1.679  -0.483  -0.998  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.982   0.692   1.935  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.288  -0.628   3.523  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.001  -3.565   4.448  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.032  -3.249   3.999  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.285  -1.931   2.353  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.427  -0.507   1.134  1.00  0.00           H  
HETATM   73  H20 UNL     1      -7.217   1.480  -1.880  1.00  0.00           H  
HETATM   74  H21 UNL     1      -8.840  -0.323   0.510  1.00  0.00           H  
HETATM   75  H22 UNL     1      -9.456   1.378   2.153  1.00  0.00           H  
HETATM   76  H23 UNL     1     -10.656   2.109   1.041  1.00  0.00           H  
HETATM   77  H24 UNL     1     -11.873   0.760   2.113  1.00  0.00           H  
HETATM   78  H25 UNL     1     -11.174   0.853  -1.095  1.00  0.00           H  
HETATM   79  H26 UNL     1     -11.824  -1.272  -0.851  1.00  0.00           H  
HETATM   80  H27 UNL     1      -9.924  -1.102  -2.600  1.00  0.00           H  
HETATM   81  H28 UNL     1      -9.879   1.677  -2.627  1.00  0.00           H  
HETATM   82  H29 UNL     1      -8.016  -1.298  -1.080  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.418  -0.597  -2.654  1.00  0.00           H  
HETATM   84  H31 UNL     1      -5.325   1.964  -2.154  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.157   3.111  -3.036  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.405   1.075  -2.821  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.715  -0.793  -3.022  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.420   3.179  -2.334  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.074   1.669  -3.966  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.861   3.134  -1.290  1.00  0.00           H  
HETATM   91  H38 UNL     1       2.587   3.693  -0.362  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4    8
CONECT    3   57
CONECT    4    5   58   59
CONECT    5    6    6    7
CONECT    7   60
CONECT    8    9   61   62
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   63   64
CONECT   13   14   52   65
CONECT   14   15
CONECT   15   16   48   66
CONECT   16   17
CONECT   17   18   18   46
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69
CONECT   24   25   25   70
CONECT   25   71
CONECT   26   27
CONECT   27   28   28   45
CONECT   28   29   72
CONECT   29   30   42   42
CONECT   30   31
CONECT   31   32   40   73
CONECT   32   33
CONECT   33   34   36   74
CONECT   34   35   75   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82
CONECT   41   83
CONECT   42   43   84
CONECT   43   44   45   45
CONECT   44   85
CONECT   45   46
CONECT   46   47   47
CONECT   48   49   50   86
CONECT   49   87
CONECT   50   51   52   88
CONECT   51   89
CONECT   52   53   90
CONECT   53   91
END

HMDB0041357
     RDKit          3D
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
    8.6530   -3.9770    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.5166    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -2.5275   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.6698    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -0.2451    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.2109    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289    0.6696    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -2.3276    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -1.0603   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -0.7962   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -0.1130    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1375    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.0756   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.3654   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.5140   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.2905   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.9951    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.1635    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -0.5085    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.1718    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.9098    3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.0170    3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -2.7904    4.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.3750    3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.6342    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.0399    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.4575    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.1546    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.6863   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.3924   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930    0.7877   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4548    1.4744   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983    0.5686    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1723    1.1549    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1076    0.2185    1.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3674    0.1041   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583   -1.0831   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395   -0.1649   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312    0.8362   -3.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069   -0.4323   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810   -0.6605   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    1.5239   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    1.8533   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    2.6888   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.3085   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.5839   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    2.3532   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.0487   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.1007   -3.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.3367   -2.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.4918   -3.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    2.4597   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    3.0088   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -4.6147    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839   -3.9186    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   -4.3467    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024   -2.0749   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -2.0109    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -1.8248    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1329    1.5058    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -2.5835    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -3.1479   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    1.7058   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6610    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.6285   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.4833   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.6917    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.6284    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -3.5648    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.2491    3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.9305    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -0.5066    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2167    1.4796   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8401   -0.3233    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559    1.3781    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565    2.1094    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8727    0.7604    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735    0.8527   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8238   -1.2719   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241   -1.1019   -2.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791    1.6773   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0162   -1.2981   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.5972   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    1.9645   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.1113   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.0750   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7927   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.1786   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.6694   -3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.1336   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    3.6927   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  5  7  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
3-Hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoate	Generator

Chemical Formula

C₃₃H₃₈O₂₀

Average Molecular Weight

754.6428

Monoisotopic Molecular Weight

754.195643656

IUPAC Name

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

CAS Registry Number

157407-85-7

SMILES

CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)

InChI Key

KNBPTHQAIKQFMM-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

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Saccharolipid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Pyran
Dicarboxylic acid or derivatives
Oxane
Vinylogous acid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041357)
Cytoplasm (HMDB: HMDB0041357)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041357)

Source

Exogenous

Food

Food (HMDB: HMDB0041357)

Fruit

Citrus

Lime (FooDB: FOOD00053)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041357)

Not Available

Nutrient (HMDB: HMDB0041357)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.89 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.08 m³·mol⁻¹	ChemAxon
Polarizability	71.51 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	268.215	31661259
DarkChem	[M-H]-	255.183	31661259
DeepCCS	[M+H]+	250.974	30932474
DeepCCS	[M-H]-	249.079	30932474
DeepCCS	[M-2H]-	282.327	30932474
DeepCCS	[M+Na]+	256.779	30932474
AllCCS	[M+H]+	251.0	32859911
AllCCS	[M+H-H2O]+	250.7	32859911
AllCCS	[M+NH4]+	251.2	32859911
AllCCS	[M+Na]+	251.2	32859911
AllCCS	[M-H]-	251.5	32859911
AllCCS	[M+Na-2H]-	255.5	32859911
AllCCS	[M+HCOO]-	259.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6003.6	Standard polar	33892256
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5478.2	Standard non polar	33892256
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6605.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 6V, Positive-QTOF	splash10-000j-0092500400-3d473a74703909527a56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 6V, Negative-QTOF	splash10-0udi-0020441900-5f3a1f56c2caa9d72e88	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 10V, Positive-QTOF	splash10-000j-1310671900-9409705b1cb2e7fc3ef6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 20V, Positive-QTOF	splash10-000j-1390760100-590783d0bd7174d807ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 40V, Positive-QTOF	splash10-000i-1390210000-156d7e67711a6a10a19a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 10V, Negative-QTOF	splash10-0006-1901232600-2ead93e63d440afcadd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 20V, Negative-QTOF	splash10-01oy-2911521100-f4800c38411ca6c5f444	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 40V, Negative-QTOF	splash10-03ec-2972300000-bf84a26e7ab9f6314cca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 10V, Positive-QTOF	splash10-052f-0000090400-7e2336c5923adba87b31	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 20V, Positive-QTOF	splash10-0006-0000090100-0d13622afc501040ec59	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 40V, Positive-QTOF	splash10-0006-0000090000-53300f4a7ec1da2c1920	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 10V, Negative-QTOF	splash10-0udi-0000000900-245e86061710b9f3ffb2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 20V, Negative-QTOF	splash10-0udl-0000050900-f3ef4913911f3b893575	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside 40V, Negative-QTOF	splash10-0006-0000090100-d5b5ebc15026924a7690	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB021280

KNApSAcK ID

C00005891

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

74978041

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 Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside (HMDB0041357)

MOL for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

3D MOL for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

3D SDF for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

3D-SDF for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

PDB for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

3D PDB for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

SMILES for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

INCHI for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

Structure for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

3D Structure for HMDB0041357 (Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra