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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:14 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040802

Secondary Accession Numbers

HMDB40802

Metabolite Identification

Common Name

Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside

Description

Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside.

Structure

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

  Mrv0541 05061312082D          

 65 71  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    7.1447   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 17  1  0  0  0  0
 37 31  1  0  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 21  1  0  0  0  0
 49 26  2  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  2  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 20  1  0  0  0  0
 58 40  1  0  0  0  0
 59 22  1  0  0  0  0
 59 36  1  0  0  0  0
 60 23  1  0  0  0  0
 60 40  1  0  0  0  0
 61 24  1  0  0  0  0
 61 41  1  0  0  0  0
 62 25  1  0  0  0  0
 62 42  1  0  0  0  0
 63 26  1  0  0  0  0
 63 38  1  0  0  0  0
 64 37  1  0  0  0  0
 64 42  1  0  0  0  0
 65 39  1  0  0  0  0
 65 41  1  0  0  0  0
M  END

HMDB0040802
     RDKit          3D
Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside
111117  0  0  0  0  0  0  0  0999 V2000
   -5.0512   -0.0467    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.4831    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    0.1794    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637    1.2364    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    1.8973    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0979    3.0187    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2856    3.7188    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2724    3.2749    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4684    3.9685    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459    2.1525    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8190    1.4711    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5775    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -2.2927    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -2.2773   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.0461   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.8577   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.2183    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -0.2042    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.1992   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.5695    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.5109    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    2.4942    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    3.4107    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    3.3918    3.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    4.2917    4.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.4291    3.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.5002    2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    0.4585    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.3314   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.3876   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -1.2055   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -1.2688   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429   -0.5390   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205    0.6091   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    1.3682   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    2.0788    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3736    2.9083   -0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.6031   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    0.2062   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -0.6279    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -0.3425    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184   -1.3819   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -2.4267    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -2.0144   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -1.9974   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.8064   -2.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.1501   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.0751   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.7924   -1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    1.0538    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.8695   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    2.3625   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    3.0604   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    1.2061   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.0404   -3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.0859   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.8411   -3.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -2.6542   -1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -3.6909   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -3.3496   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642   -4.4043   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -4.2123   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -5.6309   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -3.7310    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.4561    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8756   -0.2321    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    1.6207    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495    3.4197    3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4929    4.6008    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6604    4.7207    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8081    1.8190    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    0.5934    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.9336    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -3.0286   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -1.8562   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -0.8315    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    2.5712    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.1605    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    4.9797    5.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    2.3956    3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.7450    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.2639    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -0.1631    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    2.1759   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    1.3445    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.6970    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    2.5668   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482    1.2306   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346    0.8122   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -1.3089    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955   -0.9741    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -1.8403   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061312082D          

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M  END
> <DATABASE_ID>
HMDB0040802

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+

> <INCHI_KEY>
CSGSYHAZGDVQGA-XCVCLJGOSA-N

> <FORMULA>
C42H46O23

> <MOLECULAR_WEIGHT>
918.8008

> <EXACT_MASS>
918.242987778

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
88.61662506734287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-1.1498483170000002

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.673649542236285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080627601875948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073616397616

> <JCHEM_POLAR_SURFACE_AREA>
370.97000000000014

> <JCHEM_REFRACTIVITY>
213.4009000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040802
     RDKit          3D
Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside
111117  0  0  0  0  0  0  0  0999 V2000
   -5.0512   -0.0467    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1873    0.1794    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637    1.2364    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    1.8973    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0979    3.0187    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2856    3.7188    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2724    3.2749    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8190    1.4711    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6690    3.4107    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    3.3918    3.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9164    0.2062   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6092   -0.3425    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7802   -3.0286   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3822    2.3956    3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1606   -0.1631    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0551    2.5668   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7346    0.8122   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -1.3089    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955   -0.9741    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -1.8403   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040   -3.0321    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -2.6646   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.4279   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    2.7909   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.5288   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    2.9836   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    3.2520    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.1377   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.5239   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.2309   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.3674   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -4.5550   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -2.4666   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -3.1422   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -5.2377   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -3.9568    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -5.9557    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -3.8496    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -4.0754    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -2.310   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      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   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      18.672  -4.620   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    6   16                                                       
CONECT    2    7   16                                                       
CONECT    3   10   16                                                       
CONECT    4    8   17                                                       
CONECT    5    9   17                                                       
CONECT    6    1   18                                                       
CONECT    7    2   18                                                       
CONECT    8    4   19                                                       
CONECT    9    5   19                                                       
CONECT   10    3   26                                                       
CONECT   11   20   21                                                       
CONECT   12   20   22                                                       
CONECT   13   23   43                                                       
CONECT   14   24   44                                                       
CONECT   15   25   45                                                       
CONECT   16    1    2    3                                                  
CONECT   17    4    5   36                                                  
CONECT   18    6    7   46                                                  
CONECT   19    8    9   47                                                  
CONECT   20   11   12   58                                                  
CONECT   21   11   27   48                                                  
CONECT   22   12   27   59                                                  
CONECT   23   13   28   60                                                  
CONECT   24   14   29   61                                                  
CONECT   25   15   30   62                                                  
CONECT   26   10   49   63                                                  
CONECT   27   21   22   31                                                  
CONECT   28   23   32   50                                                  
CONECT   29   24   33   51                                                  
CONECT   30   25   34   52                                                  
CONECT   31   27   37   53                                                  
CONECT   32   28   35   54                                                  
CONECT   33   29   38   55                                                  
CONECT   34   30   39   56                                                  
CONECT   35   32   40   57                                                  
CONECT   36   17   37   59                                                  
CONECT   37   31   36   64                                                  
CONECT   38   33   41   63                                                  
CONECT   39   34   42   65                                                  
CONECT   40   35   58   60                                                  
CONECT   41   38   61   65                                                  
CONECT   42   39   62   64                                                  
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   20   40                                                       
CONECT   59   22   36                                                       
CONECT   60   23   40                                                       
CONECT   61   24   41                                                       
CONECT   62   25   42                                                       
CONECT   63   26   38                                                       
CONECT   64   37   42                                                       
CONECT   65   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0040802
HETATM    1  O1  UNL     1      -5.051  -0.047   2.240  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.874  -0.483   1.406  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.187   0.179   1.235  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.564   1.236   1.907  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.846   1.897   1.754  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.098   3.019   2.509  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.286   3.719   2.439  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.272   3.275   1.570  1.00  0.00           C  
HETATM    9  O2  UNL     1     -12.468   3.968   1.487  1.00  0.00           O  
HETATM   10  C8  UNL     1     -11.046   2.152   0.803  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.819   1.471   0.907  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.517  -1.578   0.668  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.309  -2.293   0.737  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.581  -2.277  -0.596  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.100  -1.046  -0.845  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.763  -0.858  -1.118  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.036  -0.218   0.068  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.273  -0.204   0.011  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.556  -0.199  -0.036  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.406   0.569   0.720  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.964   1.511   1.746  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.889   2.494   2.117  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.669   3.411   3.118  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.464   3.392   3.828  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.190   4.292   4.845  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.562   2.429   3.463  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.805   1.500   2.438  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.727   0.458   0.514  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.283  -0.331  -0.351  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.668  -0.388  -0.512  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.303  -1.205  -1.418  1.00  0.00           C  
HETATM   32  O8  UNL     1       7.679  -1.269  -1.591  1.00  0.00           O  
HETATM   33  C25 UNL     1       8.643  -0.539  -0.863  1.00  0.00           C  
HETATM   34  O9  UNL     1       9.021   0.609  -1.563  1.00  0.00           O  
HETATM   35  C26 UNL     1       9.995   1.368  -1.006  1.00  0.00           C  
HETATM   36  C27 UNL     1       9.473   2.079   0.219  1.00  0.00           C  
HETATM   37  O10 UNL     1       8.374   2.908  -0.107  1.00  0.00           O  
HETATM   38  C28 UNL     1      11.237   0.603  -0.617  1.00  0.00           C  
HETATM   39  O11 UNL     1      11.916   0.206  -1.784  1.00  0.00           O  
HETATM   40  C29 UNL     1      10.933  -0.628   0.168  1.00  0.00           C  
HETATM   41  O12 UNL     1      10.609  -0.342   1.507  1.00  0.00           O  
HETATM   42  C30 UNL     1       9.818  -1.382  -0.477  1.00  0.00           C  
HETATM   43  O13 UNL     1       9.467  -2.427   0.376  1.00  0.00           O  
HETATM   44  C31 UNL     1       5.472  -2.014  -2.205  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.112  -1.997  -2.085  1.00  0.00           C  
HETATM   46  O14 UNL     1       3.328  -2.806  -2.873  1.00  0.00           O  
HETATM   47  C33 UNL     1       3.523  -1.150  -1.154  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.169  -1.075  -0.988  1.00  0.00           C  
HETATM   49  O15 UNL     1       1.432  -1.792  -1.684  1.00  0.00           O  
HETATM   50  O16 UNL     1      -1.599   1.054   0.194  1.00  0.00           O  
HETATM   51  C35 UNL     1      -1.412   1.869  -0.890  1.00  0.00           C  
HETATM   52  C36 UNL     1      -2.805   2.363  -1.333  1.00  0.00           C  
HETATM   53  O17 UNL     1      -3.447   3.060  -0.335  1.00  0.00           O  
HETATM   54  C37 UNL     1      -0.830   1.206  -2.105  1.00  0.00           C  
HETATM   55  O18 UNL     1      -1.073   2.040  -3.251  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.533  -0.086  -2.366  1.00  0.00           C  
HETATM   57  O19 UNL     1      -0.882  -0.841  -3.360  1.00  0.00           O  
HETATM   58  O20 UNL     1      -4.405  -2.654  -1.637  1.00  0.00           O  
HETATM   59  C39 UNL     1      -5.237  -3.691  -1.433  1.00  0.00           C  
HETATM   60  C40 UNL     1      -6.575  -3.350  -2.109  1.00  0.00           C  
HETATM   61  O21 UNL     1      -7.464  -4.404  -1.916  1.00  0.00           O  
HETATM   62  C41 UNL     1      -5.505  -4.212  -0.093  1.00  0.00           C  
HETATM   63  O22 UNL     1      -5.503  -5.631  -0.047  1.00  0.00           O  
HETATM   64  C42 UNL     1      -4.636  -3.731   1.029  1.00  0.00           C  
HETATM   65  O23 UNL     1      -3.433  -4.456   1.075  1.00  0.00           O  
HETATM   66  H1  UNL     1      -7.876  -0.232   0.515  1.00  0.00           H  
HETATM   67  H2  UNL     1      -6.826   1.621   2.624  1.00  0.00           H  
HETATM   68  H3  UNL     1      -8.350   3.420   3.213  1.00  0.00           H  
HETATM   69  H4  UNL     1     -10.493   4.601   3.029  1.00  0.00           H  
HETATM   70  H5  UNL     1     -12.660   4.721   0.857  1.00  0.00           H  
HETATM   71  H6  UNL     1     -11.808   1.819   0.138  1.00  0.00           H  
HETATM   72  H7  UNL     1      -9.651   0.593   0.306  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.620  -1.934   1.497  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.780  -3.029  -0.555  1.00  0.00           H  
HETATM   75  H10 UNL     1      -1.295  -1.856  -1.199  1.00  0.00           H  
HETATM   76  H11 UNL     1      -1.339  -0.831   0.998  1.00  0.00           H  
HETATM   77  H12 UNL     1       3.859   2.571   1.606  1.00  0.00           H  
HETATM   78  H13 UNL     1       3.395   4.161   3.390  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.894   4.980   5.076  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.382   2.396   3.999  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.081   0.745   2.234  1.00  0.00           H  
HETATM   82  H17 UNL     1       6.251   0.264   0.124  1.00  0.00           H  
HETATM   83  H18 UNL     1       8.161  -0.163   0.059  1.00  0.00           H  
HETATM   84  H19 UNL     1      10.306   2.176  -1.744  1.00  0.00           H  
HETATM   85  H20 UNL     1       9.103   1.345   0.953  1.00  0.00           H  
HETATM   86  H21 UNL     1      10.280   2.697   0.694  1.00  0.00           H  
HETATM   87  H22 UNL     1       8.055   2.567  -1.005  1.00  0.00           H  
HETATM   88  H23 UNL     1      11.948   1.231  -0.058  1.00  0.00           H  
HETATM   89  H24 UNL     1      11.735   0.812  -2.544  1.00  0.00           H  
HETATM   90  H25 UNL     1      11.832  -1.309   0.122  1.00  0.00           H  
HETATM   91  H26 UNL     1       9.896  -0.974   1.828  1.00  0.00           H  
HETATM   92  H27 UNL     1      10.204  -1.840  -1.432  1.00  0.00           H  
HETATM   93  H28 UNL     1       8.804  -3.032   0.002  1.00  0.00           H  
HETATM   94  H29 UNL     1       5.993  -2.665  -2.923  1.00  0.00           H  
HETATM   95  H30 UNL     1       3.734  -3.428  -3.557  1.00  0.00           H  
HETATM   96  H31 UNL     1      -0.822   2.791  -0.610  1.00  0.00           H  
HETATM   97  H32 UNL     1      -3.464   1.529  -1.621  1.00  0.00           H  
HETATM   98  H33 UNL     1      -2.716   2.984  -2.276  1.00  0.00           H  
HETATM   99  H34 UNL     1      -2.821   3.252   0.417  1.00  0.00           H  
HETATM  100  H35 UNL     1       0.278   1.138  -2.108  1.00  0.00           H  
HETATM  101  H36 UNL     1      -0.714   1.524  -4.003  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.518   0.231  -2.841  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.025  -0.367  -3.544  1.00  0.00           H  
HETATM  104  H39 UNL     1      -4.851  -4.555  -2.059  1.00  0.00           H  
HETATM  105  H40 UNL     1      -7.005  -2.467  -1.594  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.431  -3.142  -3.183  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.007  -5.238  -2.258  1.00  0.00           H  
HETATM  108  H43 UNL     1      -6.568  -3.957   0.210  1.00  0.00           H  
HETATM  109  H44 UNL     1      -4.563  -5.956   0.090  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.201  -3.850   1.982  1.00  0.00           H  
HETATM  111  H46 UNL     1      -2.830  -4.075   1.752  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6    6   11
CONECT    6    7   68
CONECT    7    8    8   69
CONECT    8    9   10
CONECT    9   70
CONECT   10   11   11   71
CONECT   11   72
CONECT   12   13
CONECT   13   14   64   73
CONECT   14   15   58   74
CONECT   15   16
CONECT   16   17   56   75
CONECT   17   18   50   76
CONECT   18   19
CONECT   19   20   20   48
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   77
CONECT   23   24   24   78
CONECT   24   25   26
CONECT   25   79
CONECT   26   27   27   80
CONECT   27   81
CONECT   28   29
CONECT   29   30   30   47
CONECT   30   31   82
CONECT   31   32   44   44
CONECT   32   33
CONECT   33   34   42   83
CONECT   34   35
CONECT   35   36   38   84
CONECT   36   37   85   86
CONECT   37   87
CONECT   38   39   40   88
CONECT   39   89
CONECT   40   41   42   90
CONECT   41   91
CONECT   42   43   92
CONECT   43   93
CONECT   44   45   94
CONECT   45   46   47   47
CONECT   46   95
CONECT   47   48
CONECT   48   49   49
CONECT   50   51
CONECT   51   52   54   96
CONECT   52   53   97   98
CONECT   53   99
CONECT   54   55   56  100
CONECT   55  101
CONECT   56   57  102
CONECT   57  103
CONECT   58   59
CONECT   59   60   62  104
CONECT   60   61  105  106
CONECT   61  107
CONECT   62   63   64  108
CONECT   63  109
CONECT   64   65  110
CONECT   65  111
END

HMDB0040802
     RDKit          3D
Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside
111117  0  0  0  0  0  0  0  0999 V2000
   -5.0512   -0.0467    2.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.4831    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    0.1794    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5637    1.2364    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8459    1.8973    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0979    3.0187    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2856    3.7188    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2724    3.2749    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4684    3.9685    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459    2.1525    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8190    1.4711    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5775    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -2.2927    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -2.2773   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.0461   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.8577   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.2183    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -0.2042    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -0.1992   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.5695    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.5109    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    2.4942    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    3.4107    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    3.3918    3.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    4.2917    4.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.4291    3.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.5002    2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    0.4585    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.3314   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.3876   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -1.2055   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   -1.2688   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429   -0.5390   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205    0.6091   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    1.3682   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    2.0788    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3736    2.9083   -0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.6031   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    0.2062   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -0.6279    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -0.3425    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184   -1.3819   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -2.4267    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -2.0144   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -1.9974   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.8064   -2.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.1501   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -1.0751   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.7924   -1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    1.0538    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.8695   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    2.3625   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    3.0604   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    1.2061   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.0404   -3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.0859   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.8411   -3.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -2.6542   -1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -3.6909   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -3.3496   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642   -4.4043   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -4.2123   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -5.6309   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -3.7310    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.4561    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8756   -0.2321    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    1.6207    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495    3.4197    3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4929    4.6008    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6604    4.7207    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8081    1.8190    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    0.5934    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.9336    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -3.0286   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -1.8562   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -0.8315    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    2.5712    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.1605    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    4.9797    5.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    2.3956    3.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.7450    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.2639    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -0.1631    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    2.1759   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    1.3445    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.6970    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    2.5668   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482    1.2306   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346    0.8122   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -1.3089    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955   -0.9741    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -1.8403   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040   -3.0321    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -2.6646   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.4279   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    2.7909   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.5288   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    2.9836   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    3.2520    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.1377   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.5239   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.2309   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.3674   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -4.5550   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -2.4666   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -3.1422   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -5.2377   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -3.9568    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -5.9557    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -3.8496    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -4.0754    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(2'''-(e)-P-coumarylsophoroside)-7-glucoside	HMDB
2-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₃

Average Molecular Weight

918.8008

Monoisotopic Molecular Weight

918.242987778

IUPAC Name

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

Traditional Name

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

CAS Registry Number

151649-64-8

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+

InChI Key

CSGSYHAZGDVQGA-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040802)
Cytoplasm (HMDB: HMDB0040802)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040802)

Source

Exogenous

Exogenous (HMDB: HMDB0040802)

Food

Food (HMDB: HMDB0040802)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0040802)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040802)

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	2.15 g/L	ALOGPS
logP	0.62	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	370.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	213.4 m³·mol⁻¹	ChemAxon
Polarizability	88.62 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.476	30932474
DeepCCS	[M-H]-	274.593	30932474
DeepCCS	[M-2H]-	308.404	30932474
DeepCCS	[M+Na]+	282.375	30932474
AllCCS	[M+H]+	273.3	32859911
AllCCS	[M+H-H2O]+	273.7	32859911
AllCCS	[M+NH4]+	272.9	32859911
AllCCS	[M+Na]+	272.7	32859911
AllCCS	[M-H]-	266.0	32859911
AllCCS	[M+Na-2H]-	271.0	32859911
AllCCS	[M+HCOO]-	276.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-0f7n-0310942404-8fe55dd04127e022ea75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-000b-0340921200-14211f202537aa47125c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-000b-0570911001-fbd64d26d47a1d41008c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-07dn-0915757774-21850ce7a1cd034434f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-03fs-0902521130-b5e4c21a86aa58a9a5b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-03dj-1921200000-4c228fe88226697deb18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-0aor-0000000904-4f9e5b4d74f1340afe7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-0a4i-0000000901-f42a5c69d5625e1de25d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-0a4i-0000000900-c624168e74de0eb8cc2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-014i-0000000009-70862bd6cd7db9d62ebb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-014i-0000000509-f0806b7a538b448b780b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-0a4i-0000000901-7e0405eba269f2ba5043	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020618

KNApSAcK ID

C00005912

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

131752944

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside (HMDB0040802)

MOL for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

3D MOL for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

3D SDF for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

3D-SDF for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

PDB for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

3D PDB for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

SMILES for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

INCHI for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

Structure for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

3D Structure for HMDB0040802 (Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra