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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:53 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038770

Secondary Accession Numbers

HMDB38770

Metabolite Identification

Common Name

Kaempferol 3-(sinapoylglucoside) 7-sophoroside

Description

Kaempferol 3-(sinapoylglucoside) 7-sophoroside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(sinapoylglucoside) 7-sophoroside has been detected, but not quantified in, brassicas and swedes (Brassica napus). This could make kaempferol 3-(sinapoylglucoside) 7-sophoroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(sinapoylglucoside) 7-sophoroside.

Structure

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


  Mrv0541 05061310382D          

 69 75  0  0  0  0            999 V2000
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.7158    0.8250    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
    7.1447   -2.4750    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
   -2.8579   -1.6500    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
    5.0013   -2.8875    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -3.5724   -0.4125    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
    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -5.7158    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
    0.7145   -3.7125    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    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
   -4.2868   -1.6500    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
   -4.2868    3.3000    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
   -4.2868    0.0000    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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 16  3  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 38 17  1  0  0  0  0
 39 33  1  0  0  0  0
 39 38  2  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 41  1  0  0  0  0
 44 40  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 18  1  0  0  0  0
 49 20  1  0  0  0  0
 50 27  2  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  2  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60  1  1  0  0  0  0
 60 22  1  0  0  0  0
 61  2  1  0  0  0  0
 61 23  1  0  0  0  0
 62 19  1  0  0  0  0
 62 43  1  0  0  0  0
 63 21  1  0  0  0  0
 63 38  1  0  0  0  0
 64 24  1  0  0  0  0
 64 42  1  0  0  0  0
 65 25  1  0  0  0  0
 65 43  1  0  0  0  0
 66 26  1  0  0  0  0
 66 44  1  0  0  0  0
 67 27  1  0  0  0  0
 67 40  1  0  0  0  0
 68 39  1  0  0  0  0
 68 44  1  0  0  0  0
 69 41  1  0  0  0  0
 69 42  1  0  0  0  0
M  END

HMDB0038770
     RDKit          3D
Kaempferol 3-(sinapoylglucoside) 7-sophoroside
119125  0  0  0  0  0  0  0  0999 V2000
   11.4918    1.9481    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    1.9733   -0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604    1.2740   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    0.5541   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -0.1483   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121   -0.8917   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.9241   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.7233   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -2.4377   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -1.7809    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.4049    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.4651    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.6001   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.1144    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.8451    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -3.1969    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -3.6574    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.9260    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -5.8015    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -7.0974    2.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -5.3712    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -4.0815    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -1.2592    0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.0511    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.4523    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.6900   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    2.1630   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    1.5701    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912    2.3766    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    3.6981    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    4.5526    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    4.1855    2.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    3.9599   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661    5.2314   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    2.9261   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    3.0448   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    1.5283   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979    0.9290   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8973   -0.2436   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.3141   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3719   -1.2462    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3445   -0.3237    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3834   -0.7506    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6146   -0.9415   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5791   -0.4742    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    0.1981   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3914    0.1826   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0812   -0.0401   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2478   -1.2088   -2.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    2.4674   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.9916   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    2.7747   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    0.7136   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.1955   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.8004   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.1756    1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -0.1563    2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.1342    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    1.2192    3.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -1.2929    2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -1.3732    4.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -2.6734    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -3.2473    3.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854   -0.1088   -3.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    0.5842   -3.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5029    0.6463   -5.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881    0.0514   -6.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155    1.2972   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    2.0180   -3.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    2.1730    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852    2.6855    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367    0.8927    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    0.5380   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555   -1.5116   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510   -0.3485    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -3.2466    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.6451    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.9586    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -5.2101    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -7.8351    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -6.0577    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -3.8364    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -0.2375    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.5834    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    3.9999    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313    4.4508    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    5.6355    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310382D          

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M  END
> <DATABASE_ID>
HMDB0038770

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+

> <INCHI_KEY>
JLYSGWXWSOZJMT-FPYGCLRLSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.8528

> <EXACT_MASS>
978.26411715

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
96.37078169668004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-1.465190848333332

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.657753948458634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07464578633689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649125200202386

> <JCHEM_POLAR_SURFACE_AREA>
389.4300000000002

> <JCHEM_REFRACTIVITY>
226.3273000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038770
     RDKit          3D
Kaempferol 3-(sinapoylglucoside) 7-sophoroside
119125  0  0  0  0  0  0  0  0999 V2000
   11.4918    1.9481    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    1.9733   -0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604    1.2740   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    0.5541   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -0.1483   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121   -0.8917   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.9241   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.7233   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
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HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   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
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HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   2.310   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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   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  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
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HETATM   42  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
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HETATM   55  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2   61                                                            
CONECT    3    8   16                                                       
CONECT    4    6   17                                                       
CONECT    5    7   17                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8    3   27                                                       
CONECT    9   16   22                                                       
CONECT   10   16   23                                                       
CONECT   11   19   20                                                       
CONECT   12   19   21                                                       
CONECT   13   24   45                                                       
CONECT   14   25   46                                                       
CONECT   15   26   47                                                       
CONECT   16    3    9   10                                                  
CONECT   17    4    5   38                                                  
CONECT   18    6    7   48                                                  
CONECT   19   11   12   62                                                  
CONECT   20   11   28   49                                                  
CONECT   21   12   28   63                                                  
CONECT   22    9   29   60                                                  
CONECT   23   10   29   61                                                  
CONECT   24   13   30   64                                                  
CONECT   25   14   32   65                                                  
CONECT   26   15   31   66                                                  
CONECT   27    8   50   67                                                  
CONECT   28   20   21   33                                                  
CONECT   29   22   23   51                                                  
CONECT   30   24   34   52                                                  
CONECT   31   26   35   53                                                  
CONECT   32   25   36   54                                                  
CONECT   33   28   39   55                                                  
CONECT   34   30   37   56                                                  
CONECT   35   31   40   57                                                  
CONECT   36   32   41   58                                                  
CONECT   37   34   42   59                                                  
CONECT   38   17   39   63                                                  
CONECT   39   33   38   68                                                  
CONECT   40   35   44   67                                                  
CONECT   41   36   43   69                                                  
CONECT   42   37   64   69                                                  
CONECT   43   41   62   65                                                  
CONECT   44   40   66   68                                                  
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60    1   22                                                       
CONECT   61    2   23                                                       
CONECT   62   19   43                                                       
CONECT   63   21   38                                                       
CONECT   64   24   42                                                       
CONECT   65   25   43                                                       
CONECT   66   26   44                                                       
CONECT   67   27   40                                                       
CONECT   68   39   44                                                       
CONECT   69   41   42                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0038770
HETATM    1  C1  UNL     1      11.492   1.948   0.650  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.948   1.973  -0.680  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.260   1.274  -1.658  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.110   0.554  -1.306  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.411  -0.148  -2.257  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.212  -0.892  -1.962  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.566  -0.924  -0.816  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.353  -1.723  -0.633  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.897  -2.438  -1.580  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.627  -1.781   0.498  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.509  -2.405   0.950  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.294  -1.465   1.013  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.387  -1.600  -0.017  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.082  -1.114   0.046  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.072  -1.845   0.561  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.179  -3.197   1.106  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.847  -3.657   1.921  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.874  -4.926   2.464  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.147  -5.802   2.205  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.167  -7.097   2.737  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.182  -5.371   1.395  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.186  -4.082   0.857  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.129  -1.259   0.570  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.365  -0.051   0.116  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.675   0.452   0.184  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.983   1.690  -0.268  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.268   2.163  -0.190  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.415   1.570   0.329  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.891   2.377   1.371  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.977   3.698   0.982  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.385   4.553   2.153  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.602   4.186   2.680  1.00  0.00           O  
HETATM   33  C24 UNL     1      -6.713   3.960  -0.275  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.366   5.231  -0.790  1.00  0.00           O  
HETATM   35  C25 UNL     1      -6.519   2.926  -1.351  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.465   3.045  -2.346  1.00  0.00           O  
HETATM   37  C26 UNL     1      -6.418   1.528  -0.816  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.598   0.929  -0.560  1.00  0.00           O  
HETATM   39  C27 UNL     1      -7.897  -0.244  -1.177  1.00  0.00           C  
HETATM   40  O13 UNL     1      -8.205  -1.314  -0.358  1.00  0.00           O  
HETATM   41  C28 UNL     1      -9.372  -1.246   0.337  1.00  0.00           C  
HETATM   42  C29 UNL     1      -9.345  -0.324   1.539  1.00  0.00           C  
HETATM   43  O14 UNL     1      -8.383  -0.751   2.445  1.00  0.00           O  
HETATM   44  C30 UNL     1     -10.615  -0.941  -0.427  1.00  0.00           C  
HETATM   45  O15 UNL     1     -11.579  -0.474   0.488  1.00  0.00           O  
HETATM   46  C31 UNL     1     -10.375   0.198  -1.377  1.00  0.00           C  
HETATM   47  O16 UNL     1     -11.391   0.183  -2.337  1.00  0.00           O  
HETATM   48  C32 UNL     1      -9.081  -0.040  -2.092  1.00  0.00           C  
HETATM   49  O17 UNL     1      -9.248  -1.209  -2.872  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.973   2.467  -0.807  1.00  0.00           C  
HETATM   51  C34 UNL     1      -0.649   1.992  -0.889  1.00  0.00           C  
HETATM   52  O18 UNL     1       0.317   2.775  -1.421  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.349   0.714  -0.418  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.901   0.195  -0.465  1.00  0.00           C  
HETATM   55  O19 UNL     1       1.871   0.800  -0.925  1.00  0.00           O  
HETATM   56  O20 UNL     1       3.830  -0.176   1.197  1.00  0.00           O  
HETATM   57  C37 UNL     1       4.332  -0.156   2.494  1.00  0.00           C  
HETATM   58  C38 UNL     1       5.136   1.134   2.696  1.00  0.00           C  
HETATM   59  O21 UNL     1       5.684   1.219   3.953  1.00  0.00           O  
HETATM   60  C39 UNL     1       5.123  -1.293   2.989  1.00  0.00           C  
HETATM   61  O22 UNL     1       4.954  -1.373   4.382  1.00  0.00           O  
HETATM   62  C40 UNL     1       4.764  -2.673   2.419  1.00  0.00           C  
HETATM   63  O23 UNL     1       3.694  -3.247   3.069  1.00  0.00           O  
HETATM   64  C41 UNL     1       9.885  -0.109  -3.538  1.00  0.00           C  
HETATM   65  C42 UNL     1      11.006   0.584  -3.922  1.00  0.00           C  
HETATM   66  O24 UNL     1      11.503   0.646  -5.193  1.00  0.00           O  
HETATM   67  C43 UNL     1      10.988   0.051  -6.346  1.00  0.00           C  
HETATM   68  C44 UNL     1      11.716   1.297  -2.951  1.00  0.00           C  
HETATM   69  O25 UNL     1      12.857   2.018  -3.271  1.00  0.00           O  
HETATM   70  H1  UNL     1      10.414   2.173   0.751  1.00  0.00           H  
HETATM   71  H2  UNL     1      12.085   2.686   1.229  1.00  0.00           H  
HETATM   72  H3  UNL     1      11.637   0.893   1.017  1.00  0.00           H  
HETATM   73  H4  UNL     1       9.760   0.538  -0.296  1.00  0.00           H  
HETATM   74  H5  UNL     1       7.755  -1.512  -2.748  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.951  -0.349   0.006  1.00  0.00           H  
HETATM   76  H7  UNL     1       4.153  -3.247   0.388  1.00  0.00           H  
HETATM   77  H8  UNL     1       2.757  -1.645   1.956  1.00  0.00           H  
HETATM   78  H9  UNL     1      -1.654  -2.959   2.126  1.00  0.00           H  
HETATM   79  H10 UNL     1      -1.716  -5.210   3.097  1.00  0.00           H  
HETATM   80  H11 UNL     1      -0.266  -7.835   2.207  1.00  0.00           H  
HETATM   81  H12 UNL     1       1.988  -6.058   1.189  1.00  0.00           H  
HETATM   82  H13 UNL     1       1.996  -3.836   0.215  1.00  0.00           H  
HETATM   83  H14 UNL     1      -3.391  -0.237   0.625  1.00  0.00           H  
HETATM   84  H15 UNL     1      -5.199   0.583   0.717  1.00  0.00           H  
HETATM   85  H16 UNL     1      -4.900   4.000   0.777  1.00  0.00           H  
HETATM   86  H17 UNL     1      -5.631   4.451   2.992  1.00  0.00           H  
HETATM   87  H18 UNL     1      -6.316   5.636   1.884  1.00  0.00           H  
HETATM   88  H19 UNL     1      -7.447   3.394   3.268  1.00  0.00           H  
HETATM   89  H20 UNL     1      -7.797   4.027  -0.058  1.00  0.00           H  
HETATM   90  H21 UNL     1      -6.517   5.203  -1.762  1.00  0.00           H  
HETATM   91  H22 UNL     1      -5.544   3.235  -1.852  1.00  0.00           H  
HETATM   92  H23 UNL     1      -8.303   3.383  -1.990  1.00  0.00           H  
HETATM   93  H24 UNL     1      -5.885   0.911  -1.585  1.00  0.00           H  
HETATM   94  H25 UNL     1      -7.088  -0.605  -1.867  1.00  0.00           H  
HETATM   95  H26 UNL     1      -9.531  -2.285   0.764  1.00  0.00           H  
HETATM   96  H27 UNL     1     -10.329  -0.384   2.038  1.00  0.00           H  
HETATM   97  H28 UNL     1      -9.204   0.738   1.231  1.00  0.00           H  
HETATM   98  H29 UNL     1      -8.731  -0.811   3.375  1.00  0.00           H  
HETATM   99  H30 UNL     1     -11.088  -1.826  -0.903  1.00  0.00           H  
HETATM  100  H31 UNL     1     -12.441  -0.914   0.417  1.00  0.00           H  
HETATM  101  H32 UNL     1     -10.397   1.172  -0.842  1.00  0.00           H  
HETATM  102  H33 UNL     1     -11.917  -0.644  -2.345  1.00  0.00           H  
HETATM  103  H34 UNL     1      -8.851   0.777  -2.821  1.00  0.00           H  
HETATM  104  H35 UNL     1     -10.057  -1.699  -2.652  1.00  0.00           H  
HETATM  105  H36 UNL     1      -2.191   3.471  -1.177  1.00  0.00           H  
HETATM  106  H37 UNL     1       1.253   2.740  -1.606  1.00  0.00           H  
HETATM  107  H38 UNL     1       3.409  -0.082   3.151  1.00  0.00           H  
HETATM  108  H39 UNL     1       5.822   1.306   1.863  1.00  0.00           H  
HETATM  109  H40 UNL     1       4.353   1.950   2.635  1.00  0.00           H  
HETATM  110  H41 UNL     1       6.510   1.783   3.855  1.00  0.00           H  
HETATM  111  H42 UNL     1       6.211  -1.146   2.791  1.00  0.00           H  
HETATM  112  H43 UNL     1       4.482  -0.590   4.761  1.00  0.00           H  
HETATM  113  H44 UNL     1       5.662  -3.306   2.467  1.00  0.00           H  
HETATM  114  H45 UNL     1       3.356  -2.596   3.732  1.00  0.00           H  
HETATM  115  H46 UNL     1       9.329  -0.674  -4.312  1.00  0.00           H  
HETATM  116  H47 UNL     1      10.707   0.916  -7.030  1.00  0.00           H  
HETATM  117  H48 UNL     1      11.724  -0.542  -6.914  1.00  0.00           H  
HETATM  118  H49 UNL     1      10.044  -0.474  -6.168  1.00  0.00           H  
HETATM  119  H50 UNL     1      13.339   2.519  -2.543  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   64   64
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   62   76
CONECT   12   13   56   77
CONECT   13   14
CONECT   14   15   15   54
CONECT   15   16   23
CONECT   16   17   17   22
CONECT   17   18   78
CONECT   18   19   19   79
CONECT   19   20   21
CONECT   20   80
CONECT   21   22   22   81
CONECT   22   82
CONECT   23   24
CONECT   24   25   25   53
CONECT   25   26   83
CONECT   26   27   50   50
CONECT   27   28
CONECT   28   29   37   84
CONECT   29   30
CONECT   30   31   33   85
CONECT   31   32   86   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   93
CONECT   38   39
CONECT   39   40   48   94
CONECT   40   41
CONECT   41   42   44   95
CONECT   42   43   96   97
CONECT   43   98
CONECT   44   45   46   99
CONECT   45  100
CONECT   46   47   48  101
CONECT   47  102
CONECT   48   49  103
CONECT   49  104
CONECT   50   51  105
CONECT   51   52   53   53
CONECT   52  106
CONECT   53   54
CONECT   54   55   55
CONECT   56   57
CONECT   57   58   60  107
CONECT   58   59  108  109
CONECT   59  110
CONECT   60   61   62  111
CONECT   61  112
CONECT   62   63  113
CONECT   63  114
CONECT   64   65  115
CONECT   65   66   68   68
CONECT   66   67
CONECT   67  116  117  118
CONECT   68   69
CONECT   69  119
END

HMDB0038770
     RDKit          3D
Kaempferol 3-(sinapoylglucoside) 7-sophoroside
119125  0  0  0  0  0  0  0  0999 V2000
   11.4918    1.9481    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    1.9733   -0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604    1.2740   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    0.5541   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -0.1483   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121   -0.8917   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.9241   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.7233   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -2.4377   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -1.7809    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.4049    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.4651    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.6001   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.1144    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.8451    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -3.1969    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -3.6574    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.9260    2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -5.8015    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -7.0974    2.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -5.3712    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -4.0815    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -1.2592    0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.0511    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.4523    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4175    1.5283   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979    0.9290   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8973   -0.2436   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051   -1.3141   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3445   -0.3237    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3834   -0.7506    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6146   -0.9415   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3914    0.1826   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2478   -1.2088   -2.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3389    2.5186   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside	HMDB
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₅

Average Molecular Weight

978.8528

Monoisotopic Molecular Weight

978.26411715

IUPAC Name

2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

112208-89-6

SMILES

COC1=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+

InChI Key

JLYSGWXWSOZJMT-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
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: HMDB0038770)
Cytoplasm (HMDB: HMDB0038770)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038770)

Source

Exogenous

Food

Food (HMDB: HMDB0038770)

Vegetable

Root vegetable

Swede (FooDB: FOOD00028)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038770)

Not Available

Nutrient (HMDB: HMDB0038770)

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	1.55 g/L	ALOGPS
logP	0.78	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	226.33 m³·mol⁻¹	ChemAxon
Polarizability	96.37 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	308.34	30932474
DeepCCS	[M-H]-	306.445	30932474
DeepCCS	[M-2H]-	340.423	30932474
DeepCCS	[M+Na]+	314.441	30932474
AllCCS	[M+H]+	282.6	32859911
AllCCS	[M+H-H2O]+	283.1	32859911
AllCCS	[M+NH4]+	282.0	32859911
AllCCS	[M+Na]+	281.8	32859911
AllCCS	[M-H]-	276.3	32859911
AllCCS	[M+Na-2H]-	281.7	32859911
AllCCS	[M+HCOO]-	287.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 10V, Positive-QTOF	splash10-08fv-0270659426-a72d11ecafe74ab8fb58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 20V, Positive-QTOF	splash10-052s-0390726201-df6728bea361b83c6d81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 40V, Positive-QTOF	splash10-01pa-0570913002-e4bb876545213c87a9eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 10V, Negative-QTOF	splash10-0pk9-1451137739-f67acb75fd3a4258079e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 20V, Negative-QTOF	splash10-0a6r-0970544116-677ae9cb04a3374bb183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 40V, Negative-QTOF	splash10-00fr-2690101000-e5faa8e764eeafa320a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 10V, Positive-QTOF	splash10-03di-0000009002-df599d57577468739e9f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 20V, Positive-QTOF	splash10-03i0-0000009009-7a50e3ccc0779f6f7a2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 40V, Positive-QTOF	splash10-03di-0000009000-0107d61688e5f0ce4c2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 10V, Negative-QTOF	splash10-004i-0000000009-7015c739985d67fd9583	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 20V, Negative-QTOF	splash10-056r-0000005009-6a6657cefbb8ec5d0a6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(sinapoylglucoside) 7-sophoroside 40V, Negative-QTOF	splash10-0a4i-0000009001-8cd9eaa646af18619f3e	2021-09-24	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

FDB018187

KNApSAcK ID

C00005922

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

131752462

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-(sinapoylglucoside) 7-sophoroside (HMDB0038770)

MOL for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

3D MOL for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

3D SDF for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

3D-SDF for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

PDB for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

3D PDB for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

SMILES for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

INCHI for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

Structure for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

3D Structure for HMDB0038770 (Kaempferol 3-(sinapoylglucoside) 7-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra