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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:06 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040541

Secondary Accession Numbers

HMDB40541

Metabolite Identification

Common Name

Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside

Description

Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside has been detected, but not quantified in, broad beans (Vicia faba) and pulses. This could make kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside.

Structure

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


  Mrv0541 05061311552D          

 55 60  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    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
    2.1434   -3.7125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    5.7158   -2.4750    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    7.1447   -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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.1434   -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
    4.2868   -2.4750    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
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 14  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 13  2  0  0  0  0
 37 15  1  0  0  0  0
 38 17  1  0  0  0  0
 39 21  1  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 29  1  0  0  0  0
 48 10  1  0  0  0  0
 48 13  1  0  0  0  0
 49 11  1  0  0  0  0
 49 33  1  0  0  0  0
 50 12  1  0  0  0  0
 50 34  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 18  1  0  0  0  0
 52 30  1  0  0  0  0
 53 19  1  0  0  0  0
 53 35  1  0  0  0  0
 54 31  1  0  0  0  0
 54 35  1  0  0  0  0
 55 32  1  0  0  0  0
 55 34  1  0  0  0  0
M  END

HMDB0040541
     RDKit          3D
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -6.4412    4.9367    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    4.5290    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    4.8752    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    3.7487    4.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    3.2928    3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    2.3950    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    2.0507    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.6526    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.3013    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.0440    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.1446    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -2.4191    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -3.5982    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -4.8295    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -4.9498    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -6.2248    2.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -3.8097    2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -2.5433    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.1689    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -0.1874    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.3319   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.7085   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.5958   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730    0.4714   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.8702   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    0.4222   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.5035   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.1272   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4726   -1.5358   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885    0.5018   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    1.3571    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    1.1483    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    2.5084   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.9381   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.1286   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.3768   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    1.0755   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.1697    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    2.2800    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.0188    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.1665    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.1312   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.1976   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -1.1548   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.1410   -3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -2.3151   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.0583   -5.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.4061   -3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.6348   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -2.1418   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936   -1.8504   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    0.0432    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350   -1.0194    2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    1.3182    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    1.0406    4.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    5.9049    5.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113    4.1323    5.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4737    5.0239    4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    4.1450    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    2.7161    3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    3.0786    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    0.5029    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.5376    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -5.7547    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -7.0298    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -3.8686    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.7042    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -1.3121    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -0.6302   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219   -0.4258   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    2.3243   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605    1.9839   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    1.1248   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    0.0568   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -1.8670   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456   -0.3343    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.6790    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.9461    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.8031   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    2.8026   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    3.7707   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.7201   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -0.1198   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1549   -3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.3400   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.9634   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    0.1366   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.2702   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -1.5301   -5.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.6398   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -4.3260   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -3.1213   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -2.0849   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517   -0.1311    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.8484    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.6974    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    0.3405    4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
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M  END


  Mrv0541 05061311552D          

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M  END
> <DATABASE_ID>
HMDB0040541

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3

> <INCHI_KEY>
PWWMGQJEFDUFKG-UHFFFAOYSA-N

> <FORMULA>
C35H42O20

> <MOLECULAR_WEIGHT>
782.696

> <EXACT_MASS>
782.226943784

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.64841861752507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-1.3452283696666645

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738007768916203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011238813628

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649399718123373

> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003

> <JCHEM_REFRACTIVITY>
177.91640000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040541
     RDKit          3D
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -6.4412    4.9367    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    4.5290    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    4.8752    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    3.7487    4.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    3.2928    3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    2.3950    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    2.0507    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6423    0.3013    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2714   -1.1446    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2809   -4.9498    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4415    1.3571    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8100    0.1410   -3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -2.3151   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4456   -0.3343    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.6790    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.9461    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.8031   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    2.8026   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    3.7707   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.7201   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -0.1198   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1549   -3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.3400   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.9634   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    0.1366   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.2702   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -1.5301   -5.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.6398   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -4.3260   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -3.1213   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -2.0849   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517   -0.1311    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.8484    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.6974    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    0.3405    4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 17 18  2  0
 11 19  1  0
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  8 40  1  0
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 53 95  1  0
 54 96  1  0
 55 97  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337  -7.700   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      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669  -3.080   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      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8   16   17                                                       
CONECT    9   16   18                                                       
CONECT   10   19   48                                                       
CONECT   11    1   21   49                                                  
CONECT   12    2   22   50                                                  
CONECT   13    3   36   48                                                  
CONECT   14    4    5   30                                                  
CONECT   15    6    7   37                                                  
CONECT   16    8    9   51                                                  
CONECT   17    8   20   38                                                  
CONECT   18    9   20   52                                                  
CONECT   19   10   23   53                                                  
CONECT   20   17   18   24                                                  
CONECT   21   11   25   39                                                  
CONECT   22   12   26   40                                                  
CONECT   23   19   27   41                                                  
CONECT   24   20   31   42                                                  
CONECT   25   21   28   43                                                  
CONECT   26   22   29   44                                                  
CONECT   27   23   32   45                                                  
CONECT   28   25   33   46                                                  
CONECT   29   26   34   47                                                  
CONECT   30   14   31   52                                                  
CONECT   31   24   30   54                                                  
CONECT   32   27   35   55                                                  
CONECT   33   28   49   51                                                  
CONECT   34   29   50   55                                                  
CONECT   35   32   53   54                                                  
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   10   13                                                       
CONECT   49   11   33                                                       
CONECT   50   12   34                                                       
CONECT   51   16   33                                                       
CONECT   52   18   30                                                       
CONECT   53   19   35                                                       
CONECT   54   31   35                                                       
CONECT   55   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0040541
HETATM    1  C1  UNL     1      -6.441   4.937   4.892  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.531   4.529   3.776  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.737   4.875   2.591  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.436   3.749   4.080  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.503   3.293   3.160  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.091   2.395   2.066  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.043   2.051   1.257  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.751   0.653   1.361  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.642   0.301   0.751  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.371   0.044   0.587  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.271  -1.145   0.730  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.335  -2.419   1.114  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.325  -3.598   0.774  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.138  -4.830   1.148  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.281  -4.950   1.881  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.742  -6.225   2.256  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.950  -3.810   2.231  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.458  -2.543   1.836  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.586  -1.169   0.493  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.343  -0.187   0.140  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.690  -0.332  -0.078  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.539   0.709  -0.461  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.813   0.596  -0.676  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.073   0.471  -0.886  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.462   0.870  -2.181  1.00  0.00           O  
HETATM   26  C18 UNL     1       8.697   0.422  -2.552  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.373   1.503  -3.366  1.00  0.00           C  
HETATM   28  C20 UNL     1       9.553  -0.127  -1.463  1.00  0.00           C  
HETATM   29  O9  UNL     1       9.473  -1.536  -1.422  1.00  0.00           O  
HETATM   30  C21 UNL     1       9.388   0.502  -0.123  1.00  0.00           C  
HETATM   31  O10 UNL     1      10.442   1.357   0.210  1.00  0.00           O  
HETATM   32  C22 UNL     1       8.040   1.148   0.088  1.00  0.00           C  
HETATM   33  O11 UNL     1       8.117   2.508  -0.077  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.922   1.938  -0.613  1.00  0.00           C  
HETATM   35  C24 UNL     1       2.551   2.129  -0.400  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.049   3.377  -0.578  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.764   1.075  -0.026  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.426   1.170   0.198  1.00  0.00           C  
HETATM   39  O13 UNL     1      -0.164   2.280   0.065  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.018   0.019   0.776  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.773  -1.167   0.177  1.00  0.00           O  
HETATM   42  C28 UNL     1      -4.053  -1.131  -1.179  1.00  0.00           C  
HETATM   43  O15 UNL     1      -2.871  -1.198  -1.931  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.126  -1.155  -3.292  1.00  0.00           C  
HETATM   45  C30 UNL     1      -3.810   0.141  -3.687  1.00  0.00           C  
HETATM   46  C31 UNL     1      -3.919  -2.315  -3.779  1.00  0.00           C  
HETATM   47  O16 UNL     1      -4.224  -2.058  -5.137  1.00  0.00           O  
HETATM   48  C32 UNL     1      -5.207  -2.406  -3.040  1.00  0.00           C  
HETATM   49  O17 UNL     1      -5.863  -3.635  -3.280  1.00  0.00           O  
HETATM   50  C33 UNL     1      -5.061  -2.142  -1.587  1.00  0.00           C  
HETATM   51  O18 UNL     1      -6.294  -1.850  -0.971  1.00  0.00           O  
HETATM   52  C34 UNL     1      -5.019   0.043   1.891  1.00  0.00           C  
HETATM   53  O19 UNL     1      -4.735  -1.019   2.770  1.00  0.00           O  
HETATM   54  C35 UNL     1      -4.869   1.318   2.709  1.00  0.00           C  
HETATM   55  O20 UNL     1      -4.454   1.041   4.031  1.00  0.00           O  
HETATM   56  H1  UNL     1      -6.077   5.905   5.294  1.00  0.00           H  
HETATM   57  H2  UNL     1      -6.411   4.132   5.651  1.00  0.00           H  
HETATM   58  H3  UNL     1      -7.474   5.024   4.496  1.00  0.00           H  
HETATM   59  H4  UNL     1      -3.033   4.145   2.596  1.00  0.00           H  
HETATM   60  H5  UNL     1      -2.681   2.716   3.609  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.783   3.079   1.487  1.00  0.00           H  
HETATM   62  H7  UNL     1      -2.764   0.503   2.455  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.229  -3.538   0.196  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.371  -5.755   0.883  1.00  0.00           H  
HETATM   65  H10 UNL     1      -1.222  -7.030   1.978  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.863  -3.869   2.814  1.00  0.00           H  
HETATM   67  H12 UNL     1      -2.033  -1.704   2.187  1.00  0.00           H  
HETATM   68  H13 UNL     1       4.132  -1.312   0.053  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.391  -0.630  -0.821  1.00  0.00           H  
HETATM   70  H15 UNL     1       8.522  -0.426  -3.280  1.00  0.00           H  
HETATM   71  H16 UNL     1       8.669   2.324  -3.612  1.00  0.00           H  
HETATM   72  H17 UNL     1      10.161   1.984  -2.730  1.00  0.00           H  
HETATM   73  H18 UNL     1       9.802   1.125  -4.298  1.00  0.00           H  
HETATM   74  H19 UNL     1      10.626   0.057  -1.768  1.00  0.00           H  
HETATM   75  H20 UNL     1      10.034  -1.867  -0.689  1.00  0.00           H  
HETATM   76  H21 UNL     1       9.446  -0.334   0.636  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.362   1.679   1.142  1.00  0.00           H  
HETATM   78  H23 UNL     1       7.653   0.946   1.105  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.372   2.803  -0.975  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.528   2.803  -0.913  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.184   3.771  -0.502  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.432   0.720  -0.019  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.456  -0.120  -1.411  1.00  0.00           H  
HETATM   84  H29 UNL     1      -2.139  -1.155  -3.809  1.00  0.00           H  
HETATM   85  H30 UNL     1      -3.695   0.340  -4.775  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.343   0.963  -3.102  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.883   0.137  -3.444  1.00  0.00           H  
HETATM   88  H33 UNL     1      -3.356  -3.270  -3.777  1.00  0.00           H  
HETATM   89  H34 UNL     1      -3.492  -1.530  -5.545  1.00  0.00           H  
HETATM   90  H35 UNL     1      -5.925  -1.640  -3.447  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.139  -4.326  -3.260  1.00  0.00           H  
HETATM   92  H37 UNL     1      -4.757  -3.121  -1.110  1.00  0.00           H  
HETATM   93  H38 UNL     1      -7.002  -2.085  -1.647  1.00  0.00           H  
HETATM   94  H39 UNL     1      -6.052  -0.131   1.547  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.485  -1.848   2.289  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.928   1.697   2.839  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.040   0.341   4.422  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   59   60
CONECT    6    7   54   61
CONECT    7    8
CONECT    8    9   40   62
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   63
CONECT   14   15   15   64
CONECT   15   16   17
CONECT   16   65
CONECT   17   18   18   66
CONECT   18   67
CONECT   19   20
CONECT   20   21   21   37
CONECT   21   22   68
CONECT   22   23   34   34
CONECT   23   24
CONECT   24   25   32   69
CONECT   25   26
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   32   76
CONECT   31   77
CONECT   32   33   78
CONECT   33   79
CONECT   34   35   80
CONECT   35   36   37   37
CONECT   36   81
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   52   82
CONECT   41   42
CONECT   42   43   50   83
CONECT   43   44
CONECT   44   45   46   84
CONECT   45   85   86   87
CONECT   46   47   48   88
CONECT   47   89
CONECT   48   49   50   90
CONECT   49   91
CONECT   50   51   92
CONECT   51   93
CONECT   52   53   54   94
CONECT   53   95
CONECT   54   55   96
CONECT   55   97
END

HMDB0040541
     RDKit          3D
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside
 97102  0  0  0  0  0  0  0  0999 V2000
   -6.4412    4.9367    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    4.5290    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    4.8752    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    3.7487    4.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    3.2928    3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    2.3950    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    2.0507    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.6526    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    0.3013    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.0440    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.1446    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -2.4191    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -3.5982    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -4.8295    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -4.9498    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -6.2248    2.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -3.8097    2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -2.5433    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.1689    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -0.1874    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.3319   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.7085   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.5958   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730    0.4714   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.8702   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    0.4222   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.5035   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.1272   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4726   -1.5358   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885    0.5018   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415    1.3571    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    1.1483    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    2.5084   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.9381   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.1286   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    3.3768   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    1.0755   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.1697    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    2.2800    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.0188    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.1665    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.1312   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.1976   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -1.1548   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.1410   -3.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -2.3151   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.0583   -5.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.4061   -3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.6348   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -2.1418   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936   -1.8504   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    0.0432    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350   -1.0194    2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    1.3182    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    1.0406    4.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    5.9049    5.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113    4.1323    5.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4737    5.0239    4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    4.1450    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    2.7161    3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    3.0786    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    0.5029    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -3.5376    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -5.7547    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -7.0298    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -3.8686    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.7042    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -1.3121    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -0.6302   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219   -0.4258   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    2.3243   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605    1.9839   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    1.1248   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    0.0568   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -1.8670   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456   -0.3343    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.6790    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.9461    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.8031   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    2.8026   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    3.7707   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.7201   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -0.1198   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1549   -3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.3400   -4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.9634   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    0.1366   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.2702   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -1.5301   -5.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -1.6398   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -4.3260   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -3.1213   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -2.0849   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517   -0.1311    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.8484    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.6974    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    0.3405    4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 28 30  1  0
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 30 32  1  0
 32 33  1  0
 22 34  2  0
 34 35  1  0
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 35 37  2  0
 37 38  1  0
 38 39  2  0
  8 40  1  0
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 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
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 40 52  1  0
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 38 10  1  0
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 18 12  1  0
 37 20  1  0
 32 24  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
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  5 60  1  0
  6 61  1  0
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 46 88  1  0
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 48 90  1  0
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 51 93  1  0
 52 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside	HMDB
(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₀

Average Molecular Weight

782.696

Monoisotopic Molecular Weight

782.226943784

IUPAC Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

Traditional Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

CAS Registry Number

124027-50-5

SMILES

CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3

InChI Key

PWWMGQJEFDUFKG-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040541)
Cytoplasm (HMDB: HMDB0040541)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040541)

Source

Exogenous

Food

Food (HMDB: HMDB0040541)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040541)
Fabaceae (HMDB: HMDB0040541)

Not Available

Nutrient (HMDB: HMDB0040541)

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	3.56 g/L	ALOGPS
logP	0.28	ALOGPS
logP	-1.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.92 m³·mol⁻¹	ChemAxon
Polarizability	75.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	274.373	31661259
DarkChem	[M-H]-	259.393	31661259
DeepCCS	[M+H]+	252.615	30932474
DeepCCS	[M-H]-	250.79	30932474
DeepCCS	[M-2H]-	284.228	30932474
DeepCCS	[M+Na]+	258.221	30932474
AllCCS	[M+H]+	258.5	32859911
AllCCS	[M+H-H2O]+	258.3	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	253.6	32859911
AllCCS	[M+Na-2H]-	257.7	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6291.8	Standard polar	33892256
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5689.2	Standard non polar	33892256
Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside	CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6840.9	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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-015i-1120928600-58036b9436bdffe4bab5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-000i-0060912000-b177229241a527a33d73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-000i-1190701100-a32e2d78713a718fdd18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-0bu0-9201226400-4d82396136397c8f432f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-0bt9-9520613100-6147036e1a8ae1361ac6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0bu0-9640400000-22095a5f8d983428e716	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 10V, Positive-QTOF	splash10-001i-0000000900-065ceb643312f20b4bf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 20V, Positive-QTOF	splash10-001i-0000000900-dd1acb1b5785fa0be161	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 40V, Positive-QTOF	splash10-000t-2090001500-1e9d671cedd3d22b1829	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 10V, Negative-QTOF	splash10-001i-0000000900-95e2a6db2fdbc34cdd42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 20V, Negative-QTOF	splash10-001i-0030000900-b90f01cb4b083a1b94e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside 40V, Negative-QTOF	splash10-0fsm-4391000300-f8a1ef8d1f9daeee1e22	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB020310

KNApSAcK ID

C00005906

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

14353451

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-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside (HMDB0040541)

MOL for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

3D MOL for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

3D SDF for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

3D-SDF for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

PDB for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

3D PDB for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

SMILES for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

INCHI for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

Structure for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

3D Structure for HMDB0040541 (Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra