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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:55 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040484

Secondary Accession Numbers

HMDB40484

Metabolite Identification

Common Name

Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside

Description

Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 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. Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside has been detected, but not quantified in, fats and oils and ginkgo nuts (Ginkgo biloba). This could make quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside.

Structure

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


  Mrv0541 05061311522D          

 65 71  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    7.1447   -6.6000    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
   -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
   12.8605   -9.0750    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    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
    3.5724    1.2375    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
   12.1460   -8.6625    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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    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
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    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
   13.5749   -8.6625    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
   12.8605   -7.4250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    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
   10.0026   -7.4250    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
    6.4302   -5.3625    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
   10.0026   -9.0750    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
   11.4315   -9.0750    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
    2.8579   -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  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  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  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 20  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28 15  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 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 28  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 17  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  2  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 39  1  0  0  0  0
 43 13  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  1  0  0  0  0
 47 22  1  0  0  0  0
 48 26  2  0  0  0  0
 49 28  1  0  0  0  0
 50 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52 31  2  0  0  0  0
 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 35  1  0  0  0  0
 57 36  1  0  0  0  0
 58 14  1  0  0  0  0
 58 26  1  0  0  0  0
 59 15  1  0  0  0  0
 59 42  1  0  0  0  0
 60 19  1  0  0  0  0
 60 40  1  0  0  0  0
 61 23  1  0  0  0  0
 61 37  1  0  0  0  0
 62 24  1  0  0  0  0
 62 40  1  0  0  0  0
 63 25  1  0  0  0  0
 63 41  1  0  0  0  0
 64 38  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

HMDB0040484
     RDKit          3D
Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
111117  0  0  0  0  0  0  0  0999 V2000
   -7.9503    1.1167   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596    1.8971   -3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    2.1942   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    1.1449   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314    1.2050   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    0.3474    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179    0.7037    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3063    2.0261    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    3.1444    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4279    4.3227    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7681    4.3995    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4802    5.5947    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4115    3.2607    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7393    3.2817    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579    2.1238    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3865   -0.2178    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -1.4245    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -2.3382    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270   -3.6193    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756   -4.5406    3.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0836   -4.0173    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -3.1544    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -3.4986    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -1.8463    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.9595    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -1.2731    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.9516   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.7571   -1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    1.1143   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    1.4009   -1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0912   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.0014   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.6595   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.4713   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.6336   -2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    0.1003   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -0.1400    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -0.4928    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923   -0.2897    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089   -0.7534    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -1.4566    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359   -1.9398    2.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885   -1.6882    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946   -2.3002    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425   -1.6802   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6952   -1.8113   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -3.1323   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255   -2.3216    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606   -1.6287   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4155   -2.1717    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3828   -3.1299    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1208   -2.4245    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413   -3.8118    2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   -1.6361    2.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162   -1.1864    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.1704    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.6547    1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.6617    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    3.7508   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4714    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.7065    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    1.2587   -3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.3930   -4.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.0113   -4.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -0.3378   -4.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    0.0264   -3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5982    1.3305   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5151    1.1848   -4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    2.7933   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    0.2278   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    3.1367    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9353    5.2311   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4527    5.6549    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2347    2.4592    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2133    1.2419    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -2.0076    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7169   -5.1227    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -5.0126    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -4.4260    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.1284   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0014   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.1001   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.2701   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.9981   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0290   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.0726    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    0.2616   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -0.5575    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -0.6334    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4540   -1.2471   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311522D          

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M  END
> <DATABASE_ID>
HMDB0040484

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-15-28(49)34(55)39(42(59-15)64-38-31(52)27-22(47)11-18(44)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17)65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-19(7-3-16)60-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+

> <INCHI_KEY>
SENXSEXWQKRDKG-RUDMXATFSA-N

> <FORMULA>
C42H46O23

> <MOLECULAR_WEIGHT>
918.8008

> <EXACT_MASS>
918.242987778

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
89.11392688304966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.40650367200000037

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451078462320098

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960276660325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465800483185

> <JCHEM_POLAR_SURFACE_AREA>
370.97000000000014

> <JCHEM_REFRACTIVITY>
213.8381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040484
     RDKit          3D
Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
111117  0  0  0  0  0  0  0  0999 V2000
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   -4.7317   -4.4260    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4017   -0.5575    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9407   -0.5911    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -1.2471   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -1.3660   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507   -3.1989   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2234   -3.3621   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3442   -0.7097    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893   -1.1572    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2455   -3.9659    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   -2.2029    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   -4.0721    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -2.1797    3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.3496    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    3.0345   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    0.7726    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    2.8791    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    4.3522    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.6346    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.4204    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.3247   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    0.8939   -4.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    1.2412   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.9363   -4.1314 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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   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      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -14.630   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      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   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      24.006 -16.940   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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671 -14.630   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -11.550   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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   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      21.339 -13.860   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      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   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      20.005 -16.170   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      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.006 -13.860   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       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336  -6.930   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   15                                                            
CONECT    2    6   16                                                       
CONECT    3    7   16                                                       
CONECT    4    9   16                                                       
CONECT    5    8   17                                                       
CONECT    6    2   19                                                       
CONECT    7    3   19                                                       
CONECT    8    5   20                                                       
CONECT    9    4   26                                                       
CONECT   10   17   21                                                       
CONECT   11   18   22                                                       
CONECT   12   18   23                                                       
CONECT   13   24   43                                                       
CONECT   14   25   58                                                       
CONECT   15    1   28   59                                                  
CONECT   16    2    3    4                                                  
CONECT   17    5   10   37                                                  
CONECT   18   11   12   44                                                  
CONECT   19    6    7   60                                                  
CONECT   20    8   21   45                                                  
CONECT   21   10   20   46                                                  
CONECT   22   11   27   47                                                  
CONECT   23   12   27   61                                                  
CONECT   24   13   29   62                                                  
CONECT   25   14   30   63                                                  
CONECT   26    9   48   58                                                  
CONECT   27   22   23   31                                                  
CONECT   28   15   34   49                                                  
CONECT   29   24   32   50                                                  
CONECT   30   25   33   51                                                  
CONECT   31   27   38   52                                                  
CONECT   32   29   35   53                                                  
CONECT   33   30   36   54                                                  
CONECT   34   28   39   55                                                  
CONECT   35   32   40   56                                                  
CONECT   36   33   41   57                                                  
CONECT   37   17   38   61                                                  
CONECT   38   31   37   64                                                  
CONECT   39   34   42   65                                                  
CONECT   40   35   60   62                                                  
CONECT   41   36   63   65                                                  
CONECT   42   39   59   64                                                  
CONECT   43   13                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   26                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   14   26                                                       
CONECT   59   15   42                                                       
CONECT   60   19   40                                                       
CONECT   61   23   37                                                       
CONECT   62   24   40                                                       
CONECT   63   25   41                                                       
CONECT   64   38   42                                                       
CONECT   65   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0040484
HETATM    1  C1  UNL     1      -7.950   1.117  -3.610  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.660   1.897  -3.604  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.352   2.194  -2.268  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.738   1.145  -1.644  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.731   1.205  -0.220  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.519   0.347   0.537  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.718   0.704   1.040  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.306   2.026   0.869  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.691   3.144   0.431  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.428   4.323   0.295  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.768   4.399   0.592  1.00  0.00           C  
HETATM   12  O3  UNL     1     -10.480   5.595   0.445  1.00  0.00           O  
HETATM   13  C10 UNL     1     -10.411   3.261   1.046  1.00  0.00           C  
HETATM   14  O4  UNL     1     -11.739   3.282   1.356  1.00  0.00           O  
HETATM   15  C11 UNL     1      -9.658   2.124   1.165  1.00  0.00           C  
HETATM   16  O5  UNL     1      -8.387  -0.218   1.731  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.986  -1.424   1.968  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.721  -2.338   2.693  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.327  -3.619   2.961  1.00  0.00           C  
HETATM   20  O6  UNL     1      -9.076  -4.541   3.694  1.00  0.00           O  
HETATM   21  C15 UNL     1      -7.084  -4.017   2.457  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.319  -3.154   1.735  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.080  -3.499   1.212  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.751  -1.846   1.476  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.021  -0.960   0.763  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.901  -1.273   0.290  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.323   0.952  -2.097  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.398   1.757  -1.419  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.358   1.114  -0.843  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.182   1.401  -1.604  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.066   1.091  -0.811  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.129   1.001  -1.701  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.308   0.659  -0.986  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.515   0.471  -1.658  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.469   0.634  -2.903  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.765   0.100  -0.979  1.00  0.00           C  
HETATM   37  C25 UNL     1       4.816  -0.140   0.308  1.00  0.00           C  
HETATM   38  C26 UNL     1       6.108  -0.493   0.870  1.00  0.00           C  
HETATM   39  C27 UNL     1       7.292  -0.290   0.230  1.00  0.00           C  
HETATM   40  C28 UNL     1       8.509  -0.753   0.738  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.540  -1.457   1.949  1.00  0.00           C  
HETATM   42  O13 UNL     1       9.736  -1.940   2.478  1.00  0.00           O  
HETATM   43  C30 UNL     1      10.989  -1.688   1.933  1.00  0.00           C  
HETATM   44  O14 UNL     1      10.895  -2.300   0.582  1.00  0.00           O  
HETATM   45  C31 UNL     1      11.943  -1.680  -0.124  1.00  0.00           C  
HETATM   46  C32 UNL     1      11.695  -1.811  -1.582  1.00  0.00           C  
HETATM   47  O15 UNL     1      11.621  -3.132  -2.008  1.00  0.00           O  
HETATM   48  C33 UNL     1      13.225  -2.322   0.319  1.00  0.00           C  
HETATM   49  O16 UNL     1      14.261  -1.629  -0.358  1.00  0.00           O  
HETATM   50  C34 UNL     1      13.415  -2.172   1.809  1.00  0.00           C  
HETATM   51  O17 UNL     1      14.383  -3.130   2.186  1.00  0.00           O  
HETATM   52  C35 UNL     1      12.121  -2.425   2.534  1.00  0.00           C  
HETATM   53  O18 UNL     1      11.841  -3.812   2.447  1.00  0.00           O  
HETATM   54  C36 UNL     1       7.324  -1.636   2.561  1.00  0.00           C  
HETATM   55  C37 UNL     1       6.116  -1.186   2.077  1.00  0.00           C  
HETATM   56  C38 UNL     1       0.165   2.170   0.223  1.00  0.00           C  
HETATM   57  O19 UNL     1       0.900   1.655   1.278  1.00  0.00           O  
HETATM   58  C39 UNL     1      -1.177   2.662   0.733  1.00  0.00           C  
HETATM   59  O20 UNL     1      -1.568   3.751  -0.009  1.00  0.00           O  
HETATM   60  C40 UNL     1      -2.148   1.471   0.577  1.00  0.00           C  
HETATM   61  O21 UNL     1      -3.281   1.706   1.332  1.00  0.00           O  
HETATM   62  C41 UNL     1      -4.242   1.259  -3.592  1.00  0.00           C  
HETATM   63  O22 UNL     1      -3.319   0.393  -4.153  1.00  0.00           O  
HETATM   64  C42 UNL     1      -5.590   1.011  -4.205  1.00  0.00           C  
HETATM   65  O23 UNL     1      -5.894  -0.338  -4.088  1.00  0.00           O  
HETATM   66  H1  UNL     1      -7.683   0.026  -3.514  1.00  0.00           H  
HETATM   67  H2  UNL     1      -8.598   1.330  -2.728  1.00  0.00           H  
HETATM   68  H3  UNL     1      -8.515   1.185  -4.563  1.00  0.00           H  
HETATM   69  H4  UNL     1      -6.783   2.793  -4.213  1.00  0.00           H  
HETATM   70  H5  UNL     1      -6.322   0.228  -1.957  1.00  0.00           H  
HETATM   71  H6  UNL     1      -6.659   3.137   0.209  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.935   5.231  -0.061  1.00  0.00           H  
HETATM   73  H8  UNL     1     -11.453   5.655   0.664  1.00  0.00           H  
HETATM   74  H9  UNL     1     -12.235   2.459   1.686  1.00  0.00           H  
HETATM   75  H10 UNL     1     -10.213   1.242   1.530  1.00  0.00           H  
HETATM   76  H11 UNL     1      -9.691  -2.008   3.080  1.00  0.00           H  
HETATM   77  H12 UNL     1      -9.717  -5.123   3.150  1.00  0.00           H  
HETATM   78  H13 UNL     1      -6.766  -5.013   2.670  1.00  0.00           H  
HETATM   79  H14 UNL     1      -4.732  -4.426   1.368  1.00  0.00           H  
HETATM   80  H15 UNL     1      -4.079  -0.128  -2.034  1.00  0.00           H  
HETATM   81  H16 UNL     1      -2.480   0.001  -0.957  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.293   0.100  -0.331  1.00  0.00           H  
HETATM   83  H18 UNL     1       0.915   0.270  -2.514  1.00  0.00           H  
HETATM   84  H19 UNL     1       1.219   1.998  -2.221  1.00  0.00           H  
HETATM   85  H20 UNL     1       5.633   0.029  -1.646  1.00  0.00           H  
HETATM   86  H21 UNL     1       3.915  -0.073   0.905  1.00  0.00           H  
HETATM   87  H22 UNL     1       7.306   0.262  -0.709  1.00  0.00           H  
HETATM   88  H23 UNL     1       9.402  -0.557   0.188  1.00  0.00           H  
HETATM   89  H24 UNL     1      11.219  -0.633   1.710  1.00  0.00           H  
HETATM   90  H25 UNL     1      11.941  -0.591   0.194  1.00  0.00           H  
HETATM   91  H26 UNL     1      12.454  -1.247  -2.187  1.00  0.00           H  
HETATM   92  H27 UNL     1      10.668  -1.366  -1.787  1.00  0.00           H  
HETATM   93  H28 UNL     1      11.251  -3.199  -2.921  1.00  0.00           H  
HETATM   94  H29 UNL     1      13.223  -3.362  -0.032  1.00  0.00           H  
HETATM   95  H30 UNL     1      14.344  -0.710   0.042  1.00  0.00           H  
HETATM   96  H31 UNL     1      13.789  -1.157   2.017  1.00  0.00           H  
HETATM   97  H32 UNL     1      14.246  -3.966   1.643  1.00  0.00           H  
HETATM   98  H33 UNL     1      12.322  -2.203   3.611  1.00  0.00           H  
HETATM   99  H34 UNL     1      11.344  -4.072   3.282  1.00  0.00           H  
HETATM  100  H35 UNL     1       7.263  -2.180   3.506  1.00  0.00           H  
HETATM  101  H36 UNL     1       5.180  -1.350   2.588  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.706   3.034  -0.182  1.00  0.00           H  
HETATM  103  H38 UNL     1       0.564   0.773   1.589  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.105   2.879   1.824  1.00  0.00           H  
HETATM  105  H40 UNL     1      -2.198   4.352   0.445  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.607   0.635   1.126  1.00  0.00           H  
HETATM  107  H42 UNL     1      -3.174   1.420   2.249  1.00  0.00           H  
HETATM  108  H43 UNL     1      -3.917   2.325  -3.732  1.00  0.00           H  
HETATM  109  H44 UNL     1      -2.789   0.894  -4.812  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.580   1.241  -5.301  1.00  0.00           H  
HETATM  111  H46 UNL     1      -5.117  -0.936  -4.131  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   27   70
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   71
CONECT   10   11   11   72
CONECT   11   12   13
CONECT   12   73
CONECT   13   14   15   15
CONECT   14   74
CONECT   15   75
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   76
CONECT   19   20   21   21
CONECT   20   77
CONECT   21   22   78
CONECT   22   23   24   24
CONECT   23   79
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   62   80
CONECT   28   29
CONECT   29   30   60   81
CONECT   30   31
CONECT   31   32   56   82
CONECT   32   33   83   84
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   85
CONECT   37   38   86
CONECT   38   39   39   55
CONECT   39   40   87
CONECT   40   41   41   88
CONECT   41   42   54
CONECT   42   43
CONECT   43   44   52   89
CONECT   44   45
CONECT   45   46   48   90
CONECT   46   47   91   92
CONECT   47   93
CONECT   48   49   50   94
CONECT   49   95
CONECT   50   51   52   96
CONECT   51   97
CONECT   52   53   98
CONECT   53   99
CONECT   54   55   55  100
CONECT   55  101
CONECT   56   57   58  102
CONECT   57  103
CONECT   58   59   60  104
CONECT   59  105
CONECT   60   61  106
CONECT   61  107
CONECT   62   63   64  108
CONECT   63  109
CONECT   64   65  110
CONECT   65  111
END

HMDB0040484
     RDKit          3D
Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
111117  0  0  0  0  0  0  0  0999 V2000
   -7.9503    1.1167   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596    1.8971   -3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    2.1942   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    1.1449   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314    1.2050   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    0.3474    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179    0.7037    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3063    2.0261    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    3.1444    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4279    4.3227    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7681    4.3995    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4802    5.5947    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4115    3.2607    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7393    3.2817    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579    2.1238    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3865   -0.2178    1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -1.4245    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -2.3382    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270   -3.6193    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0756   -4.5406    3.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0836   -4.0173    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -3.1544    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -3.4986    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -1.8463    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.9595    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -1.2731    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.9516   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.7571   -1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    1.1143   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    1.4009   -1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0912   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.0014   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.6595   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.4713   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.6336   -2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    0.1003   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -0.1400    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -0.4928    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923   -0.2897    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089   -0.7534    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -1.4566    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359   -1.9398    2.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885   -1.6882    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946   -2.3002    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425   -1.6802   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6952   -1.8113   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -3.1323   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255   -2.3216    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606   -1.6287   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4155   -2.1717    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3828   -3.1299    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1208   -2.4245    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8413   -3.8118    2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   -1.6361    2.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162   -1.1864    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.1704    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.6547    1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.6617    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    3.7508   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4714    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    1.7065    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    1.2587   -3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.3930   -4.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.0113   -4.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8938   -0.3378   -4.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    0.0264   -3.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5982    1.3305   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5151    1.1848   -4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    2.7933   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    0.2278   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    3.1367    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9353    5.2311   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4527    5.6549    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2347    2.4592    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2133    1.2419    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -2.0076    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7169   -5.1227    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -5.0126    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -4.4260    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.1284   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0014   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.1001   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.2701   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.9981   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0290   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.0726    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    0.2616   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -0.5575    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -0.6334    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   -0.5911    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -1.2471   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -1.3660   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507   -3.1989   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2234   -3.3621   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3442   -0.7097    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893   -1.1572    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2455   -3.9659    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   -2.2029    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   -4.0721    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   -2.1797    3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.3496    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    3.0345   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    0.7726    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    2.8791    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    4.3522    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.6346    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.4204    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.3247   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    0.8939   -4.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    1.2412   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.9363   -4.1314 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  7 16  1  0
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 64110  1  0
 65111  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₄₂H₄₆O₂₃

Average Molecular Weight

918.8008

Monoisotopic Molecular Weight

918.242987778

IUPAC Name

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

Traditional Name

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

CAS Registry Number

142997-33-9

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O23/c1-15-28(49)34(55)39(42(59-15)64-38-31(52)27-22(47)11-18(44)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17)65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-19(7-3-16)60-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+

InChI Key

SENXSEXWQKRDKG-RUDMXATFSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
Phenoxy compound
Phenol ether
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
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen 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: HMDB0040484)
Cytoplasm (HMDB: HMDB0040484)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040484)

Source

Exogenous

Exogenous (HMDB: HMDB0040484)

Food

Food (HMDB: HMDB0040484)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0040484)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040484)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	1.16	ALOGPS
logP	-0.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	370.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	213.84 m³·mol⁻¹	ChemAxon
Polarizability	89.11 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]+	282.671	30932474
DeepCCS	[M-H]-	280.948	30932474
DeepCCS	[M-2H]-	314.98	30932474
DeepCCS	[M+Na]+	289.101	30932474
AllCCS	[M+H]+	273.4	32859911
AllCCS	[M+H-H2O]+	273.8	32859911
AllCCS	[M+NH4]+	272.9	32859911
AllCCS	[M+Na]+	272.8	32859911
AllCCS	[M-H]-	267.8	32859911
AllCCS	[M+Na-2H]-	272.9	32859911
AllCCS	[M+HCOO]-	278.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.19 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0865 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	257.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2564.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	403.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	476.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	799.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	834.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1461.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	173.9 seconds	40023050

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 - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 10V, Positive-QTOF	splash10-0udi-0239710304-cf38d5ca6f79cf361261	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 20V, Positive-QTOF	splash10-0udi-0339500100-b3254d0d7701fbad7cf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 40V, Positive-QTOF	splash10-0zfr-0928300000-58f4331e54183ec8e8f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 10V, Negative-QTOF	splash10-102a-0129500112-fefd712f0c5ce2d54fde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 20V, Negative-QTOF	splash10-0ufs-0419400010-2b495efc8bc2aae6860d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 40V, Negative-QTOF	splash10-0ufr-0519300000-0befbb4730684697959c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 10V, Positive-QTOF	splash10-014i-0000000009-53af511e6b83e79a13b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 20V, Positive-QTOF	splash10-014i-0000000009-6e7eeec3c228e89412ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 40V, Positive-QTOF	splash10-0uxr-1900000113-90b2bbfe4c818a2c1cce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 10V, Negative-QTOF	splash10-014i-0000000009-3e0e1435e9b89c5929e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 20V, Negative-QTOF	splash10-014i-0400000019-845b0229f47716c0e330	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 40V, Negative-QTOF	splash10-0g70-1910000121-24b472ad1d8a747fd08b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020243

KNApSAcK ID

C00005979

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

131752834

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 Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside (HMDB0040484)

MOL for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

3D MOL for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

3D SDF for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

3D-SDF for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

PDB for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

3D PDB for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

SMILES for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

INCHI for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

Structure for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

3D Structure for HMDB0040484 (Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra