Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:42 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037577

Secondary Accession Numbers

HMDB37577

Metabolite Identification

Common Name

Kaempferol 2G-coumaroylrutinoside

Description

Kaempferol 2G-coumaroylrutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 2G-coumaroylrutinoside has been detected, but not quantified in, nuts. This could make kaempferol 2g-coumaroylrutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 2G-coumaroylrutinoside.

Structure

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

  Mrv0541 05061309522D          

 53 58  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    7.8592   -0.4125    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
    0.0000   -6.6000    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
    0.7145   -6.1875    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
    0.7145   -5.3625    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
    8.5737    0.0000    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
    3.5724   -1.2375    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
    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
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.9500    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 15  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 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 17  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 24  2  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  2  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 14  1  0  0  0  0
 48 35  1  0  0  0  0
 49 15  1  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 32  1  0  0  0  0
 51 23  1  0  0  0  0
 51 36  1  0  0  0  0
 52 24  1  0  0  0  0
 52 34  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
M  END

HMDB0037577
     RDKit          3D
Kaempferol 2G-coumaroylrutinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.4031   -2.5396   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -3.4131   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -2.6902   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -3.4458   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -2.5360   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -2.7243    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.6308    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.6289   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.8255   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.5135   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.7790   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.6445    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.2261    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.7692    3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.2665    4.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -2.2797    4.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.8153    5.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.7388    3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.2274    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.0967    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.6782    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.4344    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    2.0850   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    2.8348   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.9198   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.1833   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.0323   -3.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.5511   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.1977   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.3361   -2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.3821   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.4686   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    2.2122    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9064    1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.3120    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    4.0223    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    5.0582    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    5.5708    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    6.5839    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    7.1331    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    8.1438    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    6.6194   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    5.6212   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.7670   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.0596    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.2878    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.3949   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897   -4.1619   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -3.3793   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -4.4059   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.3535   -3.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -4.6418   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -4.8355   -1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -2.5182   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -2.8291   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -1.4982   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -3.7560    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -4.1699   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.7372   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.6645    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.7310    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.3228   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    0.0262    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.9022    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.5952    6.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -3.5504    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -2.6622    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    1.5238    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716    2.4597   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    2.4065   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    1.4964   -4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.1155    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.5703   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.5262    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    5.2152    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    6.9754    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    9.1155    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    7.0389   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    5.2371   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6996   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.3935   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.1016    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0415   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -5.1341   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -3.6164   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -5.3259   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -2.5304   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -5.5048   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -4.6786   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 29 11  1  0
 43 37  1  0
 19 13  1  0
 28 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 31 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
M  END

  Mrv0541 05061309522D          

 53 58  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    7.8592   -0.4125    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
    0.0000   -6.6000    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
    0.7145   -6.1875    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
    0.7145   -5.3625    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
    8.5737    0.0000    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
    3.5724   -1.2375    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
    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
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -4.9500    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 15  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 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 17  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 24  2  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  2  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 14  1  0  0  0  0
 48 35  1  0  0  0  0
 49 15  1  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 32  1  0  0  0  0
 51 23  1  0  0  0  0
 51 36  1  0  0  0  0
 52 24  1  0  0  0  0
 52 34  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037577

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+

> <INCHI_KEY>
GOLQQIJBGPATQF-NYYWCZLTSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
73.16794053219104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.1651297429999996

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.3953159802197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433416247233242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6494158487151482

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
179.71280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037577
     RDKit          3D
Kaempferol 2G-coumaroylrutinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.4031   -2.5396   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -3.4131   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -2.6902   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -3.4458   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -2.5360   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -2.7243    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.6308    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.6289   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.8255   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.5135   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.7790   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.6445    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.2261    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.7692    3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.2665    4.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -2.2797    4.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.8153    5.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.7388    3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.2274    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.0967    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.6782    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.4344    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    2.0850   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    2.8348   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.9198   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.1833   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.0323   -3.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.5511   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.1977   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.3361   -2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.3821   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.4686   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    2.2122    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9064    1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.3120    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    4.0223    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    5.0582    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    5.5708    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    6.5839    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    7.1331    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    8.1438    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    6.6194   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    5.6212   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.7670   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.0596    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.2878    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.3949   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897   -4.1619   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -3.3793   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -4.4059   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.3535   -3.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -4.6418   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -4.8355   -1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -2.5182   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -2.8291   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -1.4982   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -3.7560    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -4.1699   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.7372   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.6645    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.7310    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.3228   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    0.0262    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.9022    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.5952    6.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -3.5504    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -2.6622    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    1.5238    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716    2.4597   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    2.4065   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    1.4964   -4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.1155    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.5703   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.5262    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    5.2152    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    6.9754    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    9.1155    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    7.0389   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    5.2371   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6996   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.3935   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.1016    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0415   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -5.1341   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -3.6164   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -5.3259   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -2.5304   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -5.5048   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -4.6786   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 29 11  1  0
 43 37  1  0
 19 13  1  0
 28 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 31 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -7.700   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       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    7   16                                                       
CONECT    3    8   16                                                       
CONECT    4   11   16                                                       
CONECT    5    9   17                                                       
CONECT    6   10   17                                                       
CONECT    7    2   18                                                       
CONECT    8    3   18                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11    4   24                                                       
CONECT   12   20   21                                                       
CONECT   13   20   22                                                       
CONECT   14   23   48                                                       
CONECT   15    1   26   49                                                  
CONECT   16    2    3    4                                                  
CONECT   17    5    6   32                                                  
CONECT   18    7    8   37                                                  
CONECT   19    9   10   38                                                  
CONECT   20   12   13   39                                                  
CONECT   21   12   25   40                                                  
CONECT   22   13   25   50                                                  
CONECT   23   14   27   51                                                  
CONECT   24   11   41   52                                                  
CONECT   25   21   22   28                                                  
CONECT   26   15   29   42                                                  
CONECT   27   23   30   43                                                  
CONECT   28   25   33   44                                                  
CONECT   29   26   31   45                                                  
CONECT   30   27   34   46                                                  
CONECT   31   29   35   47                                                  
CONECT   32   17   33   50                                                  
CONECT   33   28   32   53                                                  
CONECT   34   30   36   52                                                  
CONECT   35   31   48   49                                                  
CONECT   36   34   51   53                                                  
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   14   35                                                       
CONECT   49   15   35                                                       
CONECT   50   22   32                                                       
CONECT   51   23   36                                                       
CONECT   52   24   34                                                       
CONECT   53   33   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037577
HETATM    1  C1  UNL     1       8.403  -2.540  -0.934  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.185  -3.413  -0.629  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.028  -2.690  -0.754  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.865  -3.446  -0.888  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.821  -2.536  -0.876  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.907  -2.724   0.146  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.841  -1.631   0.131  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.072  -1.629  -1.011  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.003  -0.826  -0.960  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.192  -1.513  -0.625  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.367  -0.779  -0.351  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.797  -0.645   0.944  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.166  -1.226   2.117  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.529  -0.769   3.353  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.000  -1.266   4.557  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.056  -2.280   4.462  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.488  -2.815   5.633  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.692  -2.739   3.249  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.236  -2.227   2.077  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.897   0.097   1.111  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.567   0.678   0.168  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.685   1.434   0.438  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.423   2.085  -0.562  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.539   2.835  -0.240  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.959   1.920  -1.847  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.861   1.183  -2.176  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.415   1.032  -3.478  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.155   0.551  -1.139  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.031  -0.198  -1.381  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.627  -0.336  -2.571  1.00  0.00           O  
HETATM   31  C22 UNL     1       0.280   0.382  -0.079  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.552   1.469  -0.375  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.303   2.212   0.514  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.233   1.906   1.730  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.157   3.312   0.057  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.910   4.022   0.680  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.837   5.058   0.824  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.292   5.571   1.962  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.224   6.584   2.000  1.00  0.00           C  
HETATM   40  C29 UNL     1      -5.748   7.133   0.873  1.00  0.00           C  
HETATM   41  O12 UNL     1      -6.677   8.144   0.780  1.00  0.00           O  
HETATM   42  C30 UNL     1      -5.296   6.619  -0.355  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.376   5.621  -0.380  1.00  0.00           C  
HETATM   44  C32 UNL     1       1.749   0.767  -0.418  1.00  0.00           C  
HETATM   45  O13 UNL     1       1.997   2.060   0.043  1.00  0.00           O  
HETATM   46  C33 UNL     1       2.615  -0.288   0.190  1.00  0.00           C  
HETATM   47  O14 UNL     1       3.800  -0.395  -0.482  1.00  0.00           O  
HETATM   48  C34 UNL     1       4.890  -4.162  -2.203  1.00  0.00           C  
HETATM   49  O15 UNL     1       4.169  -3.379  -3.130  1.00  0.00           O  
HETATM   50  C35 UNL     1       6.276  -4.406  -2.700  1.00  0.00           C  
HETATM   51  O16 UNL     1       6.746  -3.354  -3.482  1.00  0.00           O  
HETATM   52  C36 UNL     1       7.204  -4.642  -1.520  1.00  0.00           C  
HETATM   53  O17 UNL     1       8.524  -4.836  -1.919  1.00  0.00           O  
HETATM   54  H1  UNL     1       9.135  -2.518  -0.098  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.902  -2.829  -1.877  1.00  0.00           H  
HETATM   56  H3  UNL     1       8.014  -1.498  -1.108  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.295  -3.756   0.414  1.00  0.00           H  
HETATM   58  H5  UNL     1       4.758  -4.170  -0.043  1.00  0.00           H  
HETATM   59  H6  UNL     1       2.478  -3.737  -0.017  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.432  -2.664   1.110  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.273  -1.731   1.059  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.178  -0.323  -2.000  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.275   0.026   3.469  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.289  -0.902   5.527  1.00  0.00           H  
HETATM   65  H12 UNL     1      -0.943  -3.595   6.054  1.00  0.00           H  
HETATM   66  H13 UNL     1       0.050  -3.550   3.196  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.903  -2.662   1.181  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.002   1.524   1.481  1.00  0.00           H  
HETATM   69  H16 UNL     1      -8.472   2.460  -0.202  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.496   2.407  -2.659  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.922   1.496  -4.213  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.247   0.116   0.961  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.107   3.570  -1.042  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.808   3.526   1.855  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.945   5.215   2.956  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.557   6.975   2.942  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.340   9.115   0.732  1.00  0.00           H  
HETATM   78  H25 UNL     1      -5.708   7.039  -1.280  1.00  0.00           H  
HETATM   79  H26 UNL     1      -4.034   5.237  -1.315  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.852   0.700  -1.528  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.832   2.393  -0.413  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.795  -0.102   1.275  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.736   0.042  -1.376  1.00  0.00           H  
HETATM   84  H31 UNL     1       4.339  -5.134  -2.060  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.202  -3.616  -3.013  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.295  -5.326  -3.308  1.00  0.00           H  
HETATM   87  H34 UNL     1       6.292  -2.530  -3.206  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.842  -5.505  -0.927  1.00  0.00           H  
HETATM   89  H36 UNL     1       9.126  -4.679  -1.122  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   31   62
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   19   66
CONECT   19   67
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   68
CONECT   23   24   25   25
CONECT   24   69
CONECT   25   26   70
CONECT   26   27   28   28
CONECT   27   71
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   44   72
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   73
CONECT   36   37   74
CONECT   37   38   38   43
CONECT   38   39   75
CONECT   39   40   40   76
CONECT   40   41   42
CONECT   41   77
CONECT   42   43   43   78
CONECT   43   79
CONECT   44   45   46   80
CONECT   45   81
CONECT   46   47   82
CONECT   47   83
CONECT   48   49   50   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
END

HMDB0037577
     RDKit          3D
Kaempferol 2G-coumaroylrutinoside
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.4031   -2.5396   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -3.4131   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -2.6902   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -3.4458   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -2.5360   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -2.7243    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.6308    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.6289   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.8255   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.5135   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.7790   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.6445    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.2261    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.7692    3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.2665    4.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -2.2797    4.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.8153    5.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.7388    3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.2274    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.0967    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.6782    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    1.4344    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    2.0850   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    2.8348   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.9198   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.1833   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.0323   -3.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.5511   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.1977   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.3361   -2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.3821   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.4686   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    2.2122    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9064    1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    3.3120    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    4.0223    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    5.0582    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    5.5708    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    6.5839    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    7.1331    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773    8.1438    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    6.6194   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    5.6212   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.7670   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.0596    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.2878    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.3949   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897   -4.1619   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -3.3793   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -4.4059   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -3.3535   -3.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -4.6418   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -4.8355   -1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -2.5182   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -2.8291   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -1.4982   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -3.7560    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -4.1699   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.7372   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.6645    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.7310    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.3228   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    0.0262    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.9022    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.5952    6.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -3.5504    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -2.6622    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    1.5238    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716    2.4597   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    2.4065   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    1.4964   -4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.1155    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    3.5703   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.5262    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    5.2152    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    6.9754    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    9.1155    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    7.0389   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    5.2371   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6996   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.3935   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.1016    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0415   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -5.1341   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -3.6164   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -5.3259   -3.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -2.5304   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -5.5048   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -4.6786   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 31 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 29 11  1  0
 43 37  1  0
 19 13  1  0
 28 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 31 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₇

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

IUPAC Name

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

Traditional Name

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

CAS Registry Number

78510-18-6

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+

InChI Key

GOLQQIJBGPATQF-NYYWCZLTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
Styrene
Pyranone
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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: HMDB0037577)
Cytoplasm (HMDB: HMDB0037577)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037577)

Source

Exogenous

Exogenous (HMDB: HMDB0037577)

Food

Food (HMDB: HMDB0037577)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0037577)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037577)

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	0.37 g/L	ALOGPS
logP	2.19	ALOGPS
logP	2.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.71 m³·mol⁻¹	ChemAxon
Polarizability	73.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.445	30932474
DeepCCS	[M-H]-	249.62	30932474
DeepCCS	[M-2H]-	283.207	30932474
DeepCCS	[M+Na]+	257.051	30932474
AllCCS	[M+H]+	256.5	32859911
AllCCS	[M+H-H2O]+	256.0	32859911
AllCCS	[M+NH4]+	256.9	32859911
AllCCS	[M+Na]+	257.0	32859911
AllCCS	[M-H]-	249.3	32859911
AllCCS	[M+Na-2H]-	252.7	32859911
AllCCS	[M+HCOO]-	256.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 2G-coumaroylrutinoside	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	7942.9	Standard polar	33892256
Kaempferol 2G-coumaroylrutinoside	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	5821.1	Standard non polar	33892256
Kaempferol 2G-coumaroylrutinoside	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	6960.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 2G-coumaroylrutinoside GC-MS (TMS_2_16) - 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 2G-coumaroylrutinoside 10V, Positive-QTOF	splash10-000i-0590150600-86b6042e7020aaba36d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 20V, Positive-QTOF	splash10-000i-0390110000-5d838528db3f3c880c4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 40V, Positive-QTOF	splash10-000i-1490100000-e6a4a97ef124ccf61f43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 10V, Negative-QTOF	splash10-01p9-2950150500-efd64445c7de13a300f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 20V, Negative-QTOF	splash10-01pa-1960010100-2cfcd01e9655210c0a3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 40V, Negative-QTOF	splash10-01pa-1950000000-e416f71f2d736c425d47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 10V, Positive-QTOF	splash10-000i-0090000200-f0bfdb909e691a7d5623	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 20V, Positive-QTOF	splash10-000o-0090000900-8890456a1faacc097ed3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 10V, Negative-QTOF	splash10-000i-0000000900-d8ccb94de6ef7bd08564	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 20V, Negative-QTOF	splash10-000i-0050000900-db9fa91cfbb4347e49a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 2G-coumaroylrutinoside 40V, Negative-QTOF	splash10-001r-0090000000-5aeb62f9cac2bab5e74b	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

FDB016676

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752207

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 2G-coumaroylrutinoside (HMDB0037577)

MOL for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

3D MOL for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

3D SDF for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

3D-SDF for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

PDB for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

3D PDB for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

SMILES for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

INCHI for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

Structure for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

3D Structure for HMDB0037577 (Kaempferol 2G-coumaroylrutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra