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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:48 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032786

Secondary Accession Numbers

HMDB32786

Metabolite Identification

Common Name

Kaempferol 7-cellobioside 3-sophoroside

Description

Kaempferol 7-cellobioside 3-sophoroside 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 7-cellobioside 3-sophoroside has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make kaempferol 7-cellobioside 3-sophoroside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Kaempferol 7-cellobioside 3-sophoroside.

Structure

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


  Mrv0541 05061306412D          

 65 71  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -0.7145    2.0625    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
   -3.5724    4.5375    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
   -2.8579    4.9500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -5.0013    3.7125    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
    0.7145    2.0625    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
   -4.2868    4.9500    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    5.7750    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
   -2.8579    3.3000    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
   -0.7145    1.2375    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
    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 11  1  0  0  0  0
 33 19  1  0  0  0  0
 33 28  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 27  1  0  0  0  0
 36 31  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 12  1  0  0  0  0
 45 14  1  0  0  0  0
 46 21  1  0  0  0  0
 47 22  1  0  0  0  0
 48 23  1  0  0  0  0
 49 24  2  0  0  0  0
 50 25  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57 13  1  0  0  0  0
 57 36  1  0  0  0  0
 58 15  1  0  0  0  0
 58 32  1  0  0  0  0
 59 16  1  0  0  0  0
 59 37  1  0  0  0  0
 60 17  1  0  0  0  0
 60 38  1  0  0  0  0
 61 18  1  0  0  0  0
 61 39  1  0  0  0  0
 62 19  1  0  0  0  0
 62 36  1  0  0  0  0
 63 33  1  0  0  0  0
 63 37  1  0  0  0  0
 64 34  1  0  0  0  0
 64 39  1  0  0  0  0
 65 35  1  0  0  0  0
 65 38  1  0  0  0  0
M  END

HMDB0032786
     RDKit          3D
Kaempferol 7-cellobioside 3-sophoroside
115121  0  0  0  0  0  0  0  0999 V2000
   -2.5910    1.6580    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    1.0647    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.3820    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.4203    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -0.5750    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.0720    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -1.1822    3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.8478    4.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.1509    5.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -2.3286    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -3.1556    3.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -1.8272    2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114   -0.9817    2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -1.0161    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    0.0319    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -0.1398   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9878   -0.3562   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7598   -0.4880   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1528   -0.9292   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -2.1592   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    0.8787   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0829    1.4611   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    1.8184   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    2.8810   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    1.0997   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686    0.8569   -2.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2488   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.9713   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.7673   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.4639   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -2.3833   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -3.1180   -5.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.6133   -3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -0.9029   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.1873   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4170   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.4470   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    1.0719    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.1250    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.5782   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.4991   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.7076   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    2.5187    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    2.6599    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    0.4618   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    0.5452   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    0.3236    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    1.4832    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409    1.0590    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687    2.0605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9563    3.2817    1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1992    0.6431    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3632    0.1770    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -0.3989   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638    0.0385   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934   -0.8303   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -1.4524   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -0.7866   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -1.9372    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.7241   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.7606   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    1.7358    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.7406    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    2.3817    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.0801    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.4188    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -1.4557    3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.7635    5.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -0.6195    4.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.2618    4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -2.9881    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.7291    4.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -2.6581    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7661   -0.2224    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -1.6888   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254   -1.0660   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3464   -1.2562   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6193   -0.2243   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8425   -1.0511   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2014   -2.5641   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6151    0.7422   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    1.9972   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    2.1485   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973    3.0164   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    1.8378   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3349    1.6518   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.8345   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.0718   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -4.0938   -5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.5731   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306412D          

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M  END
> <DATABASE_ID>
HMDB0032786

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2

> <INCHI_KEY>
ARCGCLWCGQKSSN-UHFFFAOYSA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.7987

> <EXACT_MASS>
934.259031772

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
88.66566473947074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-5.651009358999998

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944098214061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101990502913294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000002

> <JCHEM_REFRACTIVITY>
204.26560000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032786
     RDKit          3D
Kaempferol 7-cellobioside 3-sophoroside
115121  0  0  0  0  0  0  0  0999 V2000
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   10.0413    1.4832    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5687    2.0605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8425   -1.0511   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4973    3.0164   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    1.8378   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3349    1.6518   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.8345   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.0718   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -4.0938   -5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.5731   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.3057   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4963    0.3583   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2112    2.1374    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    1.9789    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.3096    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    0.0755    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8587    0.1102    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    2.2202    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534    1.6332    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400    3.7970    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4244    1.5443   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -0.3455    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -1.2911   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6544    1.0238   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566   -1.5965    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2693   -0.7856   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.8733   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -1.9833    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.9147    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.5545   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    2.2528    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    2.8710    3.5632 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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   0.000   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      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.667   6.160   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    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   13   14                                                       
CONECT    6   13   15                                                       
CONECT    7   16   40                                                       
CONECT    8   17   41                                                       
CONECT    9   18   42                                                       
CONECT   10   19   43                                                       
CONECT   11    1    2   32                                                  
CONECT   12    3    4   44                                                  
CONECT   13    5    6   57                                                  
CONECT   14    5   20   45                                                  
CONECT   15    6   20   58                                                  
CONECT   16    7   21   59                                                  
CONECT   17    8   22   60                                                  
CONECT   18    9   23   61                                                  
CONECT   19   10   33   62                                                  
CONECT   20   14   15   24                                                  
CONECT   21   16   25   46                                                  
CONECT   22   17   26   47                                                  
CONECT   23   18   27   48                                                  
CONECT   24   20   34   49                                                  
CONECT   25   21   29   50                                                  
CONECT   26   22   30   51                                                  
CONECT   27   23   35   52                                                  
CONECT   28   31   33   53                                                  
CONECT   29   25   37   54                                                  
CONECT   30   26   38   55                                                  
CONECT   31   28   36   56                                                  
CONECT   32   11   34   58                                                  
CONECT   33   19   28   63                                                  
CONECT   34   24   32   64                                                  
CONECT   35   27   39   65                                                  
CONECT   36   31   57   62                                                  
CONECT   37   29   59   63                                                  
CONECT   38   30   60   65                                                  
CONECT   39   35   61   64                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   13   36                                                       
CONECT   58   15   32                                                       
CONECT   59   16   37                                                       
CONECT   60   17   38                                                       
CONECT   61   18   39                                                       
CONECT   62   19   36                                                       
CONECT   63   33   37                                                       
CONECT   64   34   39                                                       
CONECT   65   35   38                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0032786
HETATM    1  O1  UNL     1      -2.591   1.658   2.022  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.045   1.065   1.046  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.831   0.382   0.096  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.205   0.420   0.342  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.751  -0.575   1.204  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.810  -0.072   2.524  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.680  -1.182   3.354  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.023  -0.848   4.792  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.147   0.151   5.227  1.00  0.00           O  
HETATM   10  C6  UNL     1      -5.490  -2.329   2.825  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.951  -3.156   3.860  1.00  0.00           O  
HETATM   12  C7  UNL     1      -6.666  -1.827   2.033  1.00  0.00           C  
HETATM   13  O6  UNL     1      -7.411  -0.982   2.854  1.00  0.00           O  
HETATM   14  C8  UNL     1      -6.102  -1.016   0.841  1.00  0.00           C  
HETATM   15  O7  UNL     1      -6.992   0.032   0.579  1.00  0.00           O  
HETATM   16  C9  UNL     1      -7.631  -0.140  -0.647  1.00  0.00           C  
HETATM   17  O8  UNL     1      -8.988  -0.356  -0.341  1.00  0.00           O  
HETATM   18  C10 UNL     1      -9.760  -0.488  -1.475  1.00  0.00           C  
HETATM   19  C11 UNL     1     -11.153  -0.929  -1.061  1.00  0.00           C  
HETATM   20  O9  UNL     1     -11.068  -2.159  -0.388  1.00  0.00           O  
HETATM   21  C12 UNL     1      -9.841   0.879  -2.162  1.00  0.00           C  
HETATM   22  O10 UNL     1     -11.083   1.461  -1.924  1.00  0.00           O  
HETATM   23  C13 UNL     1      -8.794   1.818  -1.559  1.00  0.00           C  
HETATM   24  O11 UNL     1      -8.649   2.881  -2.435  1.00  0.00           O  
HETATM   25  C14 UNL     1      -7.460   1.100  -1.462  1.00  0.00           C  
HETATM   26  O12 UNL     1      -7.069   0.857  -2.784  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.250  -0.249  -0.949  1.00  0.00           C  
HETATM   28  C16 UNL     1      -2.959  -0.971  -1.977  1.00  0.00           C  
HETATM   29  C17 UNL     1      -2.236  -1.767  -2.858  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.784  -2.464  -3.892  1.00  0.00           C  
HETATM   31  C19 UNL     1      -4.150  -2.383  -4.092  1.00  0.00           C  
HETATM   32  O13 UNL     1      -4.660  -3.118  -5.167  1.00  0.00           O  
HETATM   33  C20 UNL     1      -4.903  -1.613  -3.253  1.00  0.00           C  
HETATM   34  C21 UNL     1      -4.298  -0.903  -2.189  1.00  0.00           C  
HETATM   35  O14 UNL     1      -0.907  -0.187  -1.017  1.00  0.00           O  
HETATM   36  C22 UNL     1      -0.148   0.417  -0.180  1.00  0.00           C  
HETATM   37  C23 UNL     1       1.241   0.447  -0.298  1.00  0.00           C  
HETATM   38  C24 UNL     1       2.081   1.072   0.563  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.452   1.125   0.479  1.00  0.00           O  
HETATM   40  C25 UNL     1       4.205   0.578  -0.568  1.00  0.00           C  
HETATM   41  O16 UNL     1       5.108   1.499  -1.002  1.00  0.00           O  
HETATM   42  C26 UNL     1       6.236   1.708  -0.266  1.00  0.00           C  
HETATM   43  C27 UNL     1       5.996   2.519   0.988  1.00  0.00           C  
HETATM   44  O17 UNL     1       7.221   2.660   1.622  1.00  0.00           O  
HETATM   45  C28 UNL     1       7.026   0.462  -0.010  1.00  0.00           C  
HETATM   46  O18 UNL     1       8.257   0.545  -0.603  1.00  0.00           O  
HETATM   47  C29 UNL     1       9.310   0.324   0.259  1.00  0.00           C  
HETATM   48  O19 UNL     1      10.041   1.483   0.513  1.00  0.00           O  
HETATM   49  C30 UNL     1      11.141   1.059   1.291  1.00  0.00           C  
HETATM   50  C31 UNL     1      11.569   2.061   2.305  1.00  0.00           C  
HETATM   51  O20 UNL     1      11.956   3.282   1.778  1.00  0.00           O  
HETATM   52  C32 UNL     1      12.199   0.643   0.303  1.00  0.00           C  
HETATM   53  O21 UNL     1      13.363   0.177   0.911  1.00  0.00           O  
HETATM   54  C33 UNL     1      11.563  -0.399  -0.591  1.00  0.00           C  
HETATM   55  O22 UNL     1      11.564   0.038  -1.915  1.00  0.00           O  
HETATM   56  C34 UNL     1      10.193  -0.830  -0.132  1.00  0.00           C  
HETATM   57  O23 UNL     1       9.588  -1.452  -1.232  1.00  0.00           O  
HETATM   58  C35 UNL     1       6.296  -0.787  -0.495  1.00  0.00           C  
HETATM   59  O24 UNL     1       6.822  -1.937   0.081  1.00  0.00           O  
HETATM   60  C36 UNL     1       4.832  -0.724  -0.118  1.00  0.00           C  
HETATM   61  O25 UNL     1       4.189  -1.761  -0.780  1.00  0.00           O  
HETATM   62  C37 UNL     1       1.505   1.736   1.652  1.00  0.00           C  
HETATM   63  C38 UNL     1       0.142   1.741   1.821  1.00  0.00           C  
HETATM   64  O26 UNL     1      -0.456   2.382   2.877  1.00  0.00           O  
HETATM   65  C39 UNL     1      -0.685   1.080   0.904  1.00  0.00           C  
HETATM   66  H1  UNL     1      -4.042  -1.419   1.256  1.00  0.00           H  
HETATM   67  H2  UNL     1      -3.583  -1.456   3.337  1.00  0.00           H  
HETATM   68  H3  UNL     1      -4.777  -1.764   5.390  1.00  0.00           H  
HETATM   69  H4  UNL     1      -6.079  -0.620   4.941  1.00  0.00           H  
HETATM   70  H5  UNL     1      -3.380   0.262   4.612  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.831  -2.988   2.208  1.00  0.00           H  
HETATM   72  H7  UNL     1      -6.750  -2.729   4.258  1.00  0.00           H  
HETATM   73  H8  UNL     1      -7.262  -2.658   1.645  1.00  0.00           H  
HETATM   74  H9  UNL     1      -7.766  -0.222   2.322  1.00  0.00           H  
HETATM   75  H10 UNL     1      -6.114  -1.689  -0.028  1.00  0.00           H  
HETATM   76  H11 UNL     1      -7.225  -1.066  -1.102  1.00  0.00           H  
HETATM   77  H12 UNL     1      -9.346  -1.256  -2.146  1.00  0.00           H  
HETATM   78  H13 UNL     1     -11.619  -0.224  -0.351  1.00  0.00           H  
HETATM   79  H14 UNL     1     -11.843  -1.051  -1.915  1.00  0.00           H  
HETATM   80  H15 UNL     1     -10.201  -2.564  -0.639  1.00  0.00           H  
HETATM   81  H16 UNL     1      -9.615   0.742  -3.241  1.00  0.00           H  
HETATM   82  H17 UNL     1     -11.013   1.997  -1.097  1.00  0.00           H  
HETATM   83  H18 UNL     1      -9.126   2.149  -0.561  1.00  0.00           H  
HETATM   84  H19 UNL     1      -9.497   3.016  -2.919  1.00  0.00           H  
HETATM   85  H20 UNL     1      -6.752   1.838  -1.027  1.00  0.00           H  
HETATM   86  H21 UNL     1      -7.335   1.652  -3.308  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.172  -1.835  -2.708  1.00  0.00           H  
HETATM   88  H23 UNL     1      -2.187  -3.072  -4.558  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.970  -4.094  -5.038  1.00  0.00           H  
HETATM   90  H25 UNL     1      -5.966  -1.573  -3.435  1.00  0.00           H  
HETATM   91  H26 UNL     1      -4.924  -0.306  -1.599  1.00  0.00           H  
HETATM   92  H27 UNL     1       1.619  -0.092  -1.159  1.00  0.00           H  
HETATM   93  H28 UNL     1       3.496   0.358  -1.409  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.886   2.385  -0.904  1.00  0.00           H  
HETATM   95  H30 UNL     1       5.670   3.533   0.658  1.00  0.00           H  
HETATM   96  H31 UNL     1       5.211   2.137   1.635  1.00  0.00           H  
HETATM   97  H32 UNL     1       7.342   1.979   2.323  1.00  0.00           H  
HETATM   98  H33 UNL     1       7.085   0.310   1.100  1.00  0.00           H  
HETATM   99  H34 UNL     1       8.854   0.076   1.259  1.00  0.00           H  
HETATM  100  H35 UNL     1      10.859   0.110   1.833  1.00  0.00           H  
HETATM  101  H36 UNL     1      10.686   2.220   2.992  1.00  0.00           H  
HETATM  102  H37 UNL     1      12.353   1.633   2.957  1.00  0.00           H  
HETATM  103  H38 UNL     1      12.440   3.797   2.462  1.00  0.00           H  
HETATM  104  H39 UNL     1      12.424   1.544  -0.303  1.00  0.00           H  
HETATM  105  H40 UNL     1      13.899  -0.345   0.274  1.00  0.00           H  
HETATM  106  H41 UNL     1      12.223  -1.291  -0.558  1.00  0.00           H  
HETATM  107  H42 UNL     1      11.654   1.024  -1.988  1.00  0.00           H  
HETATM  108  H43 UNL     1      10.257  -1.596   0.664  1.00  0.00           H  
HETATM  109  H44 UNL     1       9.269  -0.786  -1.904  1.00  0.00           H  
HETATM  110  H45 UNL     1       6.397  -0.873  -1.587  1.00  0.00           H  
HETATM  111  H46 UNL     1       6.458  -1.983   1.011  1.00  0.00           H  
HETATM  112  H47 UNL     1       4.728  -0.915   0.969  1.00  0.00           H  
HETATM  113  H48 UNL     1       3.878  -1.555  -1.681  1.00  0.00           H  
HETATM  114  H49 UNL     1       2.125   2.253   2.376  1.00  0.00           H  
HETATM  115  H50 UNL     1       0.095   2.871   3.563  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   65
CONECT    3    4   27   27
CONECT    4    5
CONECT    5    6   14   66
CONECT    6    7
CONECT    7    8   10   67
CONECT    8    9   68   69
CONECT    9   70
CONECT   10   11   12   71
CONECT   11   72
CONECT   12   13   14   73
CONECT   13   74
CONECT   14   15   75
CONECT   15   16
CONECT   16   17   25   76
CONECT   17   18
CONECT   18   19   21   77
CONECT   19   20   78   79
CONECT   20   80
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   85
CONECT   26   86
CONECT   27   28   35
CONECT   28   29   29   34
CONECT   29   30   87
CONECT   30   31   31   88
CONECT   31   32   33
CONECT   32   89
CONECT   33   34   34   90
CONECT   34   91
CONECT   35   36
CONECT   36   37   37   65
CONECT   37   38   92
CONECT   38   39   62   62
CONECT   39   40
CONECT   40   41   60   93
CONECT   41   42
CONECT   42   43   45   94
CONECT   43   44   95   96
CONECT   44   97
CONECT   45   46   58   98
CONECT   46   47
CONECT   47   48   56   99
CONECT   48   49
CONECT   49   50   52  100
CONECT   50   51  101  102
CONECT   51  103
CONECT   52   53   54  104
CONECT   53  105
CONECT   54   55   56  106
CONECT   55  107
CONECT   56   57  108
CONECT   57  109
CONECT   58   59   60  110
CONECT   59  111
CONECT   60   61  112
CONECT   61  113
CONECT   62   63  114
CONECT   63   64   65   65
CONECT   64  115
END

HMDB0032786
     RDKit          3D
Kaempferol 7-cellobioside 3-sophoroside
115121  0  0  0  0  0  0  0  0999 V2000
   -2.5910    1.6580    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    1.0647    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.3820    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.4203    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -0.5750    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.0720    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -1.1822    3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.8478    4.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    0.1509    5.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -2.3286    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -3.1556    3.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -1.8272    2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114   -0.9817    2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -1.0161    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    0.0319    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6311   -0.1398   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9878   -0.3562   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7598   -0.4880   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1528   -0.9292   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0683   -2.1592   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    0.8787   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0829    1.4611   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    1.8184   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    2.8810   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    1.0997   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686    0.8569   -2.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2488   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.9713   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.7673   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.4639   -3.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -2.3833   -4.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -3.1180   -5.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.6133   -3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -0.9029   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.1873   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4170   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.4470   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    1.0719    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.1250    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.5782   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    1.4991   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.7076   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    2.5187    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    2.6599    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    0.4618   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    0.5452   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    0.3236    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    1.4832    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409    1.0590    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687    2.0605    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9563    3.2817    1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1992    0.6431    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3632    0.1770    0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -0.3989   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638    0.0385   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934   -0.8303   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -1.4524   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -0.7866   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -1.9372    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.7241   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.7606   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    1.7358    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.7406    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    2.3817    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    1.0801    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.4188    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -1.4557    3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.7635    5.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -0.6195    4.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.2618    4.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -2.9881    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.7291    4.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -2.6581    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7661   -0.2224    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -1.6888   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254   -1.0660   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3464   -1.2562   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6193   -0.2243   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8425   -1.0511   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2014   -2.5641   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6151    0.7422   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0130    1.9972   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    2.1485   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973    3.0164   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    1.8378   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3349    1.6518   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.8345   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.0718   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -4.0938   -5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.5731   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.3057   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.0919   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    0.3583   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    2.3853   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    3.5326    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    2.1374    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    1.9789    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.3096    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    0.0755    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8587    0.1102    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    2.2202    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534    1.6332    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400    3.7970    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4244    1.5443   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -0.3455    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -1.2911   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6544    1.0238   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566   -1.5965    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2693   -0.7856   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -0.8733   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -1.9833    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.9147    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.5545   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    2.2528    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    2.8710    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
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 12 13  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Kaempferol 3-sophoroside-7-cellobioside	HMDB

Chemical Formula

C₃₉H₅₀O₂₆

Average Molecular Weight

934.7987

Monoisotopic Molecular Weight

934.259031772

IUPAC Name

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

Traditional Name

CAS Registry Number

220342-42-7

SMILES

OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2

InChI Key

ARCGCLWCGQKSSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032786)
Cytoplasm (HMDB: HMDB0032786)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032786)

Source

Exogenous

Exogenous (HMDB: HMDB0032786)

Food

Food (HMDB: HMDB0032786)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0032786)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032786)

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	21.6 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	204.27 m³·mol⁻¹	ChemAxon
Polarizability	88.67 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]+	290.039	30932474
DeepCCS	[M-H]-	287.934	30932474
DeepCCS	[M-2H]-	321.605	30932474
DeepCCS	[M+Na]+	295.969	30932474
AllCCS	[M+H]+	271.5	32859911
AllCCS	[M+H-H2O]+	272.0	32859911
AllCCS	[M+NH4]+	271.0	32859911
AllCCS	[M+Na]+	270.8	32859911
AllCCS	[M-H]-	279.7	32859911
AllCCS	[M+Na-2H]-	284.7	32859911
AllCCS	[M+HCOO]-	290.3	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.	2.52 minutes	32390414
Predicted by Siyang on May 30, 2022	13.791 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.83 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	488.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1499.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	223.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	435.3 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	433.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1232.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	823.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	201.2 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	1338.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	636.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	666.0 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	517.3 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 - Kaempferol 7-cellobioside 3-sophoroside 10V, Positive-QTOF	splash10-0ckc-0110465905-5b07a1e2e5b666886e84	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 20V, Positive-QTOF	splash10-06r5-0250946601-3c03a350a103f56abee5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 40V, Positive-QTOF	splash10-06rb-0341925201-860b3b088f391a514b62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 10V, Negative-QTOF	splash10-0ll0-0312136519-6786cfef747948904db2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 20V, Negative-QTOF	splash10-0693-0702465519-a4e5ce7355aeb8a4f847	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 40V, Negative-QTOF	splash10-056r-1920304020-1ff74324daa987216401	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 10V, Negative-QTOF	splash10-001i-0000000009-6901f5e7e63079e2e0ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 20V, Negative-QTOF	splash10-053r-0000005009-9914ffc8168286e1dba6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 40V, Negative-QTOF	splash10-0a4i-0000009001-bc308d9b7144fed1ee8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 10V, Positive-QTOF	splash10-03di-0000009002-b4836d20b648c0ebb8eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 20V, Positive-QTOF	splash10-03e0-0000009009-4e5f29df30f890e5c46e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-cellobioside 3-sophoroside 40V, Positive-QTOF	splash10-03di-0000009000-0107d61688e5f0ce4c2d	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB010757

KNApSAcK ID

C00013766

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

74978112

PDB ID

Not Available

ChEBI ID

169537

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 7-cellobioside 3-sophoroside (HMDB0032786)

MOL for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

3D MOL for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

3D SDF for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

3D-SDF for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

PDB for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

3D PDB for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

SMILES for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

INCHI for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

Structure for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

3D Structure for HMDB0032786 (Kaempferol 7-cellobioside 3-sophoroside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra