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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:00:36 UTC

Update Date

2021-09-23 04:00:36 UTC

HMDB ID

HMDB0301961

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside

Description

Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside can be found in tea, which makes kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513222D          

 70 75  0  0  1  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  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
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  1  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
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -1.4289    0.0000    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
   -2.8579   -9.0750    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
   -1.4289   -9.9000    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
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   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 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29 12  1  0  0  0  0
 30 14  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 28  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 13  2  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 42 23  2  0  0  0  0
 43 24  1  0  0  0  0
 25 44  1  6  0  0  0
 26 45  1  1  0  0  0
 46 27  1  0  0  0  0
 28 47  1  1  0  0  0
 48 10  1  0  0  0  0
 33 48  1  1  0  0  0
 49 11  1  0  0  0  0
 49 34  1  0  0  0  0
 50 12  1  0  0  0  0
 50 33  1  0  0  0  0
 51 13  1  0  0  0  0
 29 51  1  1  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
 35 54  1  1  0  0  0
 55 32  1  0  0  0  0
 34 55  1  1  0  0  0
 56 11  1  0  0  0  0
 57 12  1  0  0  0  0
 58 19  1  0  0  0  0
 21 59  1  6  0  0  0
 22 60  1  1  0  0  0
 61 24  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  6  0  0  0
 64 27  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  6  0  0  0
 67 32  1  0  0  0  0
 33 68  1  6  0  0  0
 34 69  1  6  0  0  0
 35 70  1  6  0  0  0
M  END

HMDB0301961
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside
 97102  0  0  0  0  0  0  0  0999 V2000
    6.6061    5.3513   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    4.0214    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    3.4828    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    3.3609    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    2.1057    1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1833    2.2613    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.1029    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.4524    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.5565    0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0917    1.9614    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.9274    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.4092    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.3959    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6903    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3592    0.4072    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.6792    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -0.5523    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156    0.6840    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    0.6399   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    1.7502   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    2.9847   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4606    4.1291   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.0525    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    1.9148    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -1.6898    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -2.8648    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3943   -3.9799    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124   -5.2556    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7257   -6.3769    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -5.4361    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -4.3214    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.5448    1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -3.0532    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.9250    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.9642    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    2.0580   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.0927    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.2276   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6729    3.5762   -2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.9401   -1.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4654    1.0551   -1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6241   -0.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3052    2.9443   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.1434   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -0.1545    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -1.0252   -0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6102   -2.0286   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.8911   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.9057   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -3.6353   -0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1853   -5.0221   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -3.1643    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -3.6705    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.6522    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2365   -1.3446    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    5.4059   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    5.4375   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    6.1328    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    1.7482    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    3.1893    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    1.0574    3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.1549    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2911    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    0.4931    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.5730    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.0868    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.2816    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.0224   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923   -0.3192   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0217    1.7136   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1936    4.4393    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    4.0028    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    2.0218    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -3.8556   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904   -6.7625   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -6.4352    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -3.9441    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    2.0782   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    3.8674   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.6279   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    3.8842   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.8940   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.2789   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.0086   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.0733   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.2806   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.4530   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -2.3603   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3944   -3.4573   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2818   -3.0009    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4422   -1.8964    2.1704 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
  6  8  1  0
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 49 91  1  0
 50 92  1  6
 51 93  1  0
 52 94  1  0
 53 95  1  0
 54 96  1  6
 55 97  1  0
M  END


  Mrv1533007131513222D          

 70 75  0  0  1  0            999 V2000
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    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 23 20  1  0  0  0  0
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 27 25  1  0  0  0  0
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 30 14  1  0  0  0  0
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 31 30  2  0  0  0  0
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 50 12  1  0  0  0  0
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 51 13  1  0  0  0  0
 29 51  1  1  0  0  0
 52 18  1  0  0  0  0
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 53 19  1  0  0  0  0
 53 35  1  0  0  0  0
 54 31  1  0  0  0  0
 35 54  1  1  0  0  0
 55 32  1  0  0  0  0
 34 55  1  1  0  0  0
 56 11  1  0  0  0  0
 57 12  1  0  0  0  0
 58 19  1  0  0  0  0
 21 59  1  6  0  0  0
 22 60  1  1  0  0  0
 61 24  1  0  0  0  0
 25 62  1  6  0  0  0
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 64 27  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  6  0  0  0
 67 32  1  0  0  0  0
 33 68  1  6  0  0  0
 34 69  1  6  0  0  0
 35 70  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301961

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1

> <INCHI_KEY>
QLIZRNPMFYPDOG-NEWYKKOOSA-N

> <FORMULA>
C35H42O20

> <MOLECULAR_WEIGHT>
782.701

> <EXACT_MASS>
782.226943752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.95712658921002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.847995921999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869677140074981

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347528474391

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054972472004

> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003

> <JCHEM_REFRACTIVITY>
178.18530000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301961
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside
 97102  0  0  0  0  0  0  0  0999 V2000
    6.6061    5.3513   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    4.0214    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    3.4828    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    3.3609    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    2.1057    1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1833    2.2613    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.1029    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.4524    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.5565    0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0917    1.9614    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.9274    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.4092    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.3959    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6903    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3592    0.4072    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.6792    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -0.5523    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156    0.6840    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    0.6399   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    1.7502   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    2.9847   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4606    4.1291   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.0525    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    1.9148    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -1.6898    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -2.8648    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3943   -3.9799    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124   -5.2556    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7257   -6.3769    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -5.4361    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -4.3214    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.5448    1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -3.0532    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.9250    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.9642    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    2.0580   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.0927    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.2276   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6729    3.5762   -2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.9401   -1.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4654    1.0551   -1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6241   -0.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3052    2.9443   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.1434   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -0.1545    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6102   -2.0286   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.8911   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.9057   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -3.6353   -0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1853   -5.0221   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -3.1643    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -3.6705    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.6522    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2365   -1.3446    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    5.4059   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    5.4375   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    6.1328    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    1.7482    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    3.1893    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    1.0574    3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.1549    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2911    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    0.4931    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.5730    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.0868    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.2816    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.0224   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923   -0.3192   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0217    1.7136   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1936    4.4393    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    4.0028    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    2.0218    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -3.8556   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904   -6.7625   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -6.4352    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -3.9441    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    2.0782   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    3.8674   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.6279   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    3.8842   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.8940   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.2789   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.0086   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.0733   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.2806   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.4530   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -2.3603   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -4.7111   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -4.3775   -3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -3.4573   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -3.4017   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -5.4189   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -3.4902    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -3.0009    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730   -1.2817    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -1.8964    2.1704 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
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  9 10  1  0
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 53 95  1  0
 54 96  1  6
 55 97  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   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      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -11.550   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      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -11.550   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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -14.630   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      -5.335 -12.320   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335 -16.940   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      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667 -12.320   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       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+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   56                                             
CONECT   12    2   29   50   57                                             
CONECT   13    3   36   51                                                  
CONECT   14    4    5   30                                                  
CONECT   15    6    7   37                                                  
CONECT   16    8    9   38                                                  
CONECT   17    8   20   39                                                  
CONECT   18    9   20   52                                                  
CONECT   19   10   22   53   58                                             
CONECT   20   17   18   23                                                  
CONECT   21   11   24   40   59                                             
CONECT   22   19   25   41   60                                             
CONECT   23   20   31   42                                                  
CONECT   24   21   26   43   61                                             
CONECT   25   22   27   44   62                                             
CONECT   26   24   34   45   63                                             
CONECT   27   25   35   46   64                                             
CONECT   28   32   33   47   65                                             
CONECT   29   12   32   51   66                                             
CONECT   30   14   31   52                                                  
CONECT   31   23   30   54                                                  
CONECT   32   28   29   55   67                                             
CONECT   33   28   48   50   68                                             
CONECT   34   26   49   55   69                                             
CONECT   35   27   53   54   70                                             
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   10   33                                                       
CONECT   49   11   34                                                       
CONECT   50   12   33                                                       
CONECT   51   13   29                                                       
CONECT   52   18   30                                                       
CONECT   53   19   35                                                       
CONECT   54   31   35                                                       
CONECT   55   32   34                                                       
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

COMPND    HMDB0301961
HETATM    1  C1  UNL     1       6.606   5.351  -0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.508   4.021   0.290  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.512   3.483   0.818  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.298   3.361   0.370  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.159   2.106   1.023  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.183   2.261   2.152  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.323   1.103   3.149  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.878   2.452   1.773  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.374   1.556   0.867  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.092   1.961   0.523  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.150   0.927   0.710  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.239   1.409   0.352  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.140   0.396   0.518  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.441   0.690   0.081  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.359   0.407   1.153  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.186  -0.679   0.939  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.446  -0.552   0.515  1.00  0.00           C  
HETATM   18  C12 UNL     1      -7.116   0.684   0.256  1.00  0.00           C  
HETATM   19  C13 UNL     1      -8.329   0.640  -0.470  1.00  0.00           C  
HETATM   20  C14 UNL     1      -9.089   1.750  -0.721  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.684   2.985  -0.261  1.00  0.00           C  
HETATM   22  O7  UNL     1      -9.461   4.129  -0.517  1.00  0.00           O  
HETATM   23  C16 UNL     1      -7.512   3.053   0.446  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.751   1.915   0.693  1.00  0.00           C  
HETATM   25  O8  UNL     1      -7.140  -1.690   0.321  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.618  -2.865   0.538  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.394  -3.980   0.314  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.912  -5.256   0.521  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.726  -6.377   0.285  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.632  -5.436   0.959  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.802  -4.321   1.200  1.00  0.00           C  
HETATM   32  O10 UNL     1      -3.533  -4.545   1.636  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.327  -3.053   0.979  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.576  -1.925   1.191  1.00  0.00           C  
HETATM   35  O11 UNL     1      -3.388  -1.964   1.593  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.570   2.058  -0.492  1.00  0.00           C  
HETATM   37  O12 UNL     1      -3.515   3.093   0.413  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.549   2.228  -1.610  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.673   3.576  -2.013  1.00  0.00           O  
HETATM   40  C27 UNL     1      -1.193   1.940  -1.061  1.00  0.00           C  
HETATM   41  O14 UNL     1      -0.465   1.055  -1.859  1.00  0.00           O  
HETATM   42  C28 UNL     1       3.224   1.624  -0.390  1.00  0.00           C  
HETATM   43  O15 UNL     1       3.305   2.944  -0.784  1.00  0.00           O  
HETATM   44  C29 UNL     1       4.638   1.143  -0.037  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.628  -0.155   0.412  1.00  0.00           O  
HETATM   46  C30 UNL     1       5.414  -1.025  -0.332  1.00  0.00           C  
HETATM   47  O17 UNL     1       4.610  -2.029  -0.870  1.00  0.00           O  
HETATM   48  C31 UNL     1       5.327  -2.891  -1.697  1.00  0.00           C  
HETATM   49  C32 UNL     1       4.352  -3.906  -2.252  1.00  0.00           C  
HETATM   50  C33 UNL     1       6.405  -3.635  -0.944  1.00  0.00           C  
HETATM   51  O18 UNL     1       6.185  -5.022  -0.927  1.00  0.00           O  
HETATM   52  C34 UNL     1       6.429  -3.164   0.481  1.00  0.00           C  
HETATM   53  O19 UNL     1       7.555  -3.670   1.125  1.00  0.00           O  
HETATM   54  C35 UNL     1       6.484  -1.652   0.564  1.00  0.00           C  
HETATM   55  O20 UNL     1       6.237  -1.345   1.918  1.00  0.00           O  
HETATM   56  H1  UNL     1       5.813   5.406  -1.208  1.00  0.00           H  
HETATM   57  H2  UNL     1       7.601   5.437  -0.861  1.00  0.00           H  
HETATM   58  H3  UNL     1       6.480   6.133   0.350  1.00  0.00           H  
HETATM   59  H4  UNL     1       6.123   1.748   1.444  1.00  0.00           H  
HETATM   60  H5  UNL     1       4.490   3.189   2.717  1.00  0.00           H  
HETATM   61  H6  UNL     1       5.357   1.057   3.501  1.00  0.00           H  
HETATM   62  H7  UNL     1       4.020   0.155   2.655  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.688   1.291   4.034  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.337   0.493   1.238  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.177   0.573   1.777  1.00  0.00           H  
HETATM   66  H11 UNL     1       0.467   0.087   0.065  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.439   2.282   1.022  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.597  -0.022  -0.783  1.00  0.00           H  
HETATM   69  H14 UNL     1      -8.692  -0.319  -0.856  1.00  0.00           H  
HETATM   70  H15 UNL     1     -10.022   1.714  -1.280  1.00  0.00           H  
HETATM   71  H16 UNL     1     -10.194   4.439   0.115  1.00  0.00           H  
HETATM   72  H17 UNL     1      -7.148   4.003   0.832  1.00  0.00           H  
HETATM   73  H18 UNL     1      -5.843   2.022   1.274  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.401  -3.856  -0.031  1.00  0.00           H  
HETATM   75  H20 UNL     1      -7.690  -6.763  -0.662  1.00  0.00           H  
HETATM   76  H21 UNL     1      -5.222  -6.435   1.130  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.820  -3.944   1.855  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.584   2.078  -1.009  1.00  0.00           H  
HETATM   79  H24 UNL     1      -3.066   3.867  -0.040  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.850   1.628  -2.474  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.593   3.884  -2.007  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.617   2.894  -1.032  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.005   0.279  -2.155  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.850   1.009  -1.207  1.00  0.00           H  
HETATM   85  H30 UNL     1       3.061   3.073  -1.753  1.00  0.00           H  
HETATM   86  H31 UNL     1       5.275   1.281  -0.930  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.891  -0.453  -1.160  1.00  0.00           H  
HETATM   88  H33 UNL     1       5.755  -2.360  -2.577  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.181  -4.711  -1.512  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.820  -4.377  -3.140  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.394  -3.457  -2.539  1.00  0.00           H  
HETATM   92  H37 UNL     1       7.402  -3.402  -1.380  1.00  0.00           H  
HETATM   93  H38 UNL     1       6.802  -5.419  -0.275  1.00  0.00           H  
HETATM   94  H39 UNL     1       5.494  -3.490   1.008  1.00  0.00           H  
HETATM   95  H40 UNL     1       8.282  -3.001   1.009  1.00  0.00           H  
HETATM   96  H41 UNL     1       7.473  -1.282   0.273  1.00  0.00           H  
HETATM   97  H42 UNL     1       5.442  -1.896   2.170  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   44   59
CONECT    6    7    8   60
CONECT    7   61   62   63
CONECT    8    9
CONECT    9   10   42   64
CONECT   10   11
CONECT   11   12   65   66
CONECT   12   13   40   67
CONECT   13   14
CONECT   14   15   36   68
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   23
CONECT   22   71
CONECT   23   24   24   72
CONECT   24   73
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   74
CONECT   28   29   30   30
CONECT   29   75
CONECT   30   31   76
CONECT   31   32   33   33
CONECT   32   77
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   46
CONECT   46   47   54   87
CONECT   47   48
CONECT   48   49   50   88
CONECT   49   89   90   91
CONECT   50   51   52   92
CONECT   51   93
CONECT   52   53   54   94
CONECT   53   95
CONECT   54   55   96
CONECT   55   97
END

HMDB0301961
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside
 97102  0  0  0  0  0  0  0  0999 V2000
    6.6061    5.3513   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    4.0214    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    3.4828    0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    3.3609    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    2.1057    1.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1833    2.2613    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.1029    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    2.4524    1.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.5565    0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0917    1.9614    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.9274    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.4092    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.3959    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    0.6903    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3592    0.4072    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.6792    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -0.5523    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156    0.6840    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    0.6399   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    1.7502   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    2.9847   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4606    4.1291   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.0525    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    1.9148    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -1.6898    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -2.8648    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3943   -3.9799    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124   -5.2556    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7257   -6.3769    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -5.4361    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -4.3214    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -4.5448    1.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -3.0532    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.9250    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.9642    1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    2.0580   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    3.0927    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.2276   -1.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6729    3.5762   -2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.9401   -1.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4654    1.0551   -1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6241   -0.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3052    2.9443   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.1434   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -0.1545    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -1.0252   -0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6102   -2.0286   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.8911   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -3.9057   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -3.6353   -0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1853   -5.0221   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -3.1643    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -3.6705    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -1.6522    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2365   -1.3446    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    5.4059   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    5.4375   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    6.1328    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    1.7482    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    3.1893    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    1.0574    3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.1549    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2911    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    0.4931    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.5730    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.0868    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.2816    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.0224   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923   -0.3192   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0217    1.7136   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1936    4.4393    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476    4.0028    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431    2.0218    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -3.8556   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904   -6.7625   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -6.4352    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -3.9441    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    2.0782   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    3.8674   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.6279   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    3.8842   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.8940   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.2789   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.0086   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.0733   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.2806   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.4530   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -2.3603   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -4.7111   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -4.3775   -3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -3.4573   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -3.4017   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -5.4189   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -3.4902    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -3.0009    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730   -1.2817    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -1.8964    2.1704 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₀

Average Molecular Weight

782.701

Monoisotopic Molecular Weight

782.226943752

IUPAC Name

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

Traditional Name

(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1

InChI Key

QLIZRNPMFYPDOG-NEWYKKOOSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111960 )

Ontology

Not Available

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
logP	0.51	ALOGPS
logP	-0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.19 m³·mol⁻¹	ChemAxon
Polarizability	74.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	257.783	32859911
AllCCS	[M+H-H2O]+	257.673	32859911
AllCCS	[M+Na]+	257.846	32859911
AllCCS	[M+NH4]+	257.838	32859911
AllCCS	[M-H]-	253.408	32859911
AllCCS	[M+Na-2H]-	257.607	32859911
AllCCS	[M+HCOO]-	262.298	32859911
DeepCCS	[M+H]+	240.064	30932474
DeepCCS	[M-H]-	238.169	30932474
DeepCCS	[M-2H]-	272.125	30932474
DeepCCS	[M+Na]+	246.256	30932474

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-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 10V, Positive-QTOF	splash10-00kr-0090216800-816a27ed5405fc6d2ca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 20V, Positive-QTOF	splash10-000i-0190102000-39a504deaf3bcfd7946c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 40V, Positive-QTOF	splash10-000i-0291010000-8e26d503de206c0474a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 10V, Negative-QTOF	splash10-000i-4272304900-d479549438085bc57b3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 20V, Negative-QTOF	splash10-000i-3291002200-bd8ca42543d676ae59f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 40V, Negative-QTOF	splash10-052r-5290000000-ae98f85df21b37107aa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 10V, Positive-QTOF	splash10-000i-0090000200-1debb3d9e6d56a82297b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 20V, Positive-QTOF	splash10-0020-0090000900-dde45ef9e38f52c5bdd8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 10V, Negative-QTOF	splash10-001i-0000000900-03b606f5056b1cfdc9f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 20V, Negative-QTOF	splash10-001i-0050000900-36e85706403639d5f6dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside 40V, Negative-QTOF	splash10-001i-0090000000-8fc7c6ebfa2f5463a94e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001683

KNApSAcK ID

Not Available

Chemspider ID

24844702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside (HMDB0301961)

MOL for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

3D MOL for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

3D SDF for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

3D-SDF for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

PDB for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

3D PDB for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

SMILES for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

INCHI for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

Structure for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

3D Structure for HMDB0301961 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra