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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:08:39 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041457

Secondary Accession Numbers

HMDB41457

Metabolite Identification

Common Name

Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)

Description

Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), welsh onions (Allium fistulosum), onion-family vegetables, red onion, and green onion. This could make kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside).

Structure

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


  Mrv0541 05061312412D          

 66 72  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -7.1447    0.8250    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
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -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
    5.0013   -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
    2.8579   -2.4750    0.0000 C   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
    0.7145   -3.7125    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
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    3.3000    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
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 16  1  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  2  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 28 22  2  0  0  0  0
 28 24  1  0  0  0  0
 29 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 18  1  0  0  0  0
 38 32  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
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 45 15  1  0  0  0  0
 46 19  1  0  0  0  0
 47 21  1  0  0  0  0
 48 22  1  0  0  0  0
 49 27  2  0  0  0  0
 50 29  1  0  0  0  0
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 53 32  2  0  0  0  0
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 55 34  1  0  0  0  0
 56 35  1  0  0  0  0
 57 36  1  0  0  0  0
 58  2  1  0  0  0  0
 58 23  1  0  0  0  0
 59 16  1  0  0  0  0
 59 41  1  0  0  0  0
 60 20  1  0  0  0  0
 60 42  1  0  0  0  0
 61 24  1  0  0  0  0
 61 37  1  0  0  0  0
 62 25  1  0  0  0  0
 62 42  1  0  0  0  0
 63 26  1  0  0  0  0
 63 43  1  0  0  0  0
 64 27  1  0  0  0  0
 64 39  1  0  0  0  0
 65 38  1  0  0  0  0
 65 43  1  0  0  0  0
 66 40  1  0  0  0  0
 66 41  1  0  0  0  0
M  END

HMDB0041457
     RDKit          3D
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)
114120  0  0  0  0  0  0  0  0999 V2000
   12.4517    2.1226   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2192    1.6454    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6744    0.7082    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    0.2474    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021   -0.6741    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -1.1198    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -1.9756    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -2.3273    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -3.1357    2.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -1.7613    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -2.0448    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -0.7612    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.9629   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.7325   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.2769    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.0660    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.3987    2.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.2966    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.0829    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.3361    2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.3373   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.1014    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.1989    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    1.5514    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    2.4100    1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    3.1613    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    2.2634    4.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    3.4509    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    4.0497    1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    2.9262   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    3.4044   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109    1.3903   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614    0.9110    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626    0.1481   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464   -1.1177   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6269   -0.9526    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -2.2684    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0536   -0.4465    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9893   -1.4108    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3654   -0.0696   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5333    0.7012   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982    0.7651   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3448    2.0219   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -0.7932   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -1.1185   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.2871   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -1.5569   -3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.6559   -4.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.9243   -5.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.4803   -4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.2145   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.9731   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.7587   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.9677   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.2566   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -0.2421   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.8327   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.0648   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.4820   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.8848   -3.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -2.6261   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -3.6317   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -1.1450    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -0.6985    2.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179    0.2216    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7317    0.6546    2.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    3.0186   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    2.4886   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    1.3760   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    0.6531    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241   -0.7057    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575   -2.4133    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -2.7457    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.4693    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.0760    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.5843    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    1.9423   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    1.8511    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    3.6261    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819    3.9652    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731    2.1724    4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204    4.2621    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717    4.9675    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    3.1915   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    3.1611   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    1.0283   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    0.1281   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2399    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312412D          

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M  END
> <DATABASE_ID>
HMDB0041457

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-36,39-48,50-52,54-57H,14-15H2,1-2H3/b10-4+

> <INCHI_KEY>
XOYKGTADBOSUQR-ONNFQVAWSA-N

> <FORMULA>
C43H48O23

> <MOLECULAR_WEIGHT>
932.8274

> <EXACT_MASS>
932.258637842

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
91.80477963971583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.2606096159999992

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714372934053053

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.094620082755736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491251505882287

> <JCHEM_POLAR_SURFACE_AREA>
359.97000000000014

> <JCHEM_REFRACTIVITY>
218.3204000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041457
     RDKit          3D
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)
114120  0  0  0  0  0  0  0  0999 V2000
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   12.6744    0.7082    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    0.2474    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021   -0.6741    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -1.1198    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3507    1.9884    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -1.2290   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -1.6961   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.9024   -5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.5542   -5.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -1.0751   -3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.3308   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -0.3962   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.4738   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    1.7766   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.3915   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2238   -1.4812   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.0555   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -3.6144   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -1.8601    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -1.0852    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1513    1.3412    1.6803 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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337   0.000   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     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   0.000   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      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   58                                                            
CONECT    3    9   17                                                       
CONECT    4   10   17                                                       
CONECT    5    7   18                                                       
CONECT    6    8   18                                                       
CONECT    7    5   19                                                       
CONECT    8    6   19                                                       
CONECT    9    3   21                                                       
CONECT   10    4   27                                                       
CONECT   11   17   23                                                       
CONECT   12   20   22                                                       
CONECT   13   20   24                                                       
CONECT   14   25   44                                                       
CONECT   15   26   45                                                       
CONECT   16    1   29   59                                                  
CONECT   17    3    4   11                                                  
CONECT   18    5    6   37                                                  
CONECT   19    7    8   46                                                  
CONECT   20   12   13   60                                                  
CONECT   21    9   23   47                                                  
CONECT   22   12   28   48                                                  
CONECT   23   11   21   58                                                  
CONECT   24   13   28   61                                                  
CONECT   25   14   30   62                                                  
CONECT   26   15   31   63                                                  
CONECT   27   10   49   64                                                  
CONECT   28   22   24   32                                                  
CONECT   29   16   33   50                                                  
CONECT   30   25   34   51                                                  
CONECT   31   26   35   52                                                  
CONECT   32   28   38   53                                                  
CONECT   33   29   36   54                                                  
CONECT   34   30   39   55                                                  
CONECT   35   31   40   56                                                  
CONECT   36   33   41   57                                                  
CONECT   37   18   38   61                                                  
CONECT   38   32   37   65                                                  
CONECT   39   34   42   64                                                  
CONECT   40   35   43   66                                                  
CONECT   41   36   59   66                                                  
CONECT   42   39   60   62                                                  
CONECT   43   40   63   65                                                  
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   27                                                            
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    2   23                                                       
CONECT   59   16   41                                                       
CONECT   60   20   42                                                       
CONECT   61   24   37                                                       
CONECT   62   25   42                                                       
CONECT   63   26   43                                                       
CONECT   64   27   39                                                       
CONECT   65   38   43                                                       
CONECT   66   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0041457
HETATM    1  C1  UNL     1      12.452   2.123  -0.922  1.00  0.00           C  
HETATM    2  O1  UNL     1      13.219   1.645   0.144  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.674   0.708   1.031  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.379   0.247   0.861  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.802  -0.674   1.708  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.463  -1.120   1.490  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.795  -1.976   2.223  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.413  -2.327   1.856  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.725  -3.136   2.527  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.831  -1.761   0.738  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.529  -2.045   0.340  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.720  -0.761   0.314  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.572  -0.963  -0.444  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.263  -0.733  -0.053  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.892  -0.277   1.182  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.574  -0.066   1.508  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.255   0.399   2.780  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.451  -0.297   0.622  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.771  -0.083   0.936  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.059   0.336   2.079  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.773  -0.337  -0.028  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.076  -0.101   0.326  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.648   1.199   0.286  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.801   1.551   1.627  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.806   2.410   1.925  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.381   3.161   3.198  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.180   2.263   4.243  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.083   3.451   0.884  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.315   4.050   1.187  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.128   2.926  -0.502  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.993   3.404  -1.192  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.911   1.390  -0.437  1.00  0.00           C  
HETATM   33  O12 UNL     1      -7.061   0.911   0.184  1.00  0.00           O  
HETATM   34  C22 UNL     1      -7.863   0.148  -0.668  1.00  0.00           C  
HETATM   35  O13 UNL     1      -8.046  -1.118  -0.117  1.00  0.00           O  
HETATM   36  C23 UNL     1      -8.627  -0.953   1.137  1.00  0.00           C  
HETATM   37  C24 UNL     1      -8.709  -2.268   1.902  1.00  0.00           C  
HETATM   38  C25 UNL     1     -10.054  -0.447   1.023  1.00  0.00           C  
HETATM   39  O14 UNL     1     -10.989  -1.411   1.395  1.00  0.00           O  
HETATM   40  C26 UNL     1     -10.365  -0.070  -0.427  1.00  0.00           C  
HETATM   41  O15 UNL     1     -11.533   0.701  -0.376  1.00  0.00           O  
HETATM   42  C27 UNL     1      -9.198   0.765  -0.913  1.00  0.00           C  
HETATM   43  O16 UNL     1      -9.345   2.022  -0.331  1.00  0.00           O  
HETATM   44  C28 UNL     1      -2.374  -0.793  -1.235  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.302  -1.118  -2.347  1.00  0.00           C  
HETATM   46  C30 UNL     1      -4.637  -1.287  -2.209  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.403  -1.557  -3.348  1.00  0.00           C  
HETATM   48  C32 UNL     1      -4.837  -1.656  -4.603  1.00  0.00           C  
HETATM   49  O17 UNL     1      -5.589  -1.924  -5.747  1.00  0.00           O  
HETATM   50  C33 UNL     1      -3.479  -1.480  -4.713  1.00  0.00           C  
HETATM   51  C34 UNL     1      -2.704  -1.214  -3.613  1.00  0.00           C  
HETATM   52  O18 UNL     1      -1.070  -0.973  -1.464  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.106  -0.759  -0.635  1.00  0.00           C  
HETATM   54  C36 UNL     1       1.220  -0.968  -0.953  1.00  0.00           C  
HETATM   55  O19 UNL     1       5.443   0.257  -0.337  1.00  0.00           O  
HETATM   56  C37 UNL     1       6.193  -0.242  -1.388  1.00  0.00           C  
HETATM   57  C38 UNL     1       6.198   0.833  -2.476  1.00  0.00           C  
HETATM   58  O20 UNL     1       4.879   1.065  -2.855  1.00  0.00           O  
HETATM   59  C39 UNL     1       5.599  -1.482  -2.017  1.00  0.00           C  
HETATM   60  O21 UNL     1       6.504  -1.885  -3.024  1.00  0.00           O  
HETATM   61  C40 UNL     1       5.456  -2.626  -1.059  1.00  0.00           C  
HETATM   62  O22 UNL     1       6.369  -3.632  -1.261  1.00  0.00           O  
HETATM   63  C41 UNL     1      11.550  -1.145   2.755  1.00  0.00           C  
HETATM   64  C42 UNL     1      12.868  -0.698   2.957  1.00  0.00           C  
HETATM   65  C43 UNL     1      13.418   0.222   2.096  1.00  0.00           C  
HETATM   66  O23 UNL     1      14.732   0.655   2.313  1.00  0.00           O  
HETATM   67  H1  UNL     1      12.981   3.019  -1.341  1.00  0.00           H  
HETATM   68  H2  UNL     1      11.446   2.489  -0.639  1.00  0.00           H  
HETATM   69  H3  UNL     1      12.419   1.376  -1.749  1.00  0.00           H  
HETATM   70  H4  UNL     1      10.812   0.653   0.007  1.00  0.00           H  
HETATM   71  H5  UNL     1       8.924  -0.706   0.615  1.00  0.00           H  
HETATM   72  H6  UNL     1       9.257  -2.413   3.088  1.00  0.00           H  
HETATM   73  H7  UNL     1       5.032  -2.746   1.023  1.00  0.00           H  
HETATM   74  H8  UNL     1       4.457  -0.469   1.336  1.00  0.00           H  
HETATM   75  H9  UNL     1       2.635  -0.076   1.923  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.955   0.584   3.465  1.00  0.00           H  
HETATM   77  H11 UNL     1      -3.905   1.942  -0.113  1.00  0.00           H  
HETATM   78  H12 UNL     1      -6.729   1.851   2.259  1.00  0.00           H  
HETATM   79  H13 UNL     1      -4.401   3.626   2.970  1.00  0.00           H  
HETATM   80  H14 UNL     1      -6.082   3.965   3.457  1.00  0.00           H  
HETATM   81  H15 UNL     1      -5.973   2.172   4.835  1.00  0.00           H  
HETATM   82  H16 UNL     1      -5.320   4.262   1.023  1.00  0.00           H  
HETATM   83  H17 UNL     1      -7.372   4.967   0.792  1.00  0.00           H  
HETATM   84  H18 UNL     1      -6.989   3.192  -1.110  1.00  0.00           H  
HETATM   85  H19 UNL     1      -5.033   3.161  -2.141  1.00  0.00           H  
HETATM   86  H20 UNL     1      -5.913   1.028  -1.504  1.00  0.00           H  
HETATM   87  H21 UNL     1      -7.319   0.128  -1.638  1.00  0.00           H  
HETATM   88  H22 UNL     1      -8.008  -0.240   1.711  1.00  0.00           H  
HETATM   89  H23 UNL     1      -9.550  -2.192   2.622  1.00  0.00           H  
HETATM   90  H24 UNL     1      -8.811  -3.120   1.204  1.00  0.00           H  
HETATM   91  H25 UNL     1      -7.772  -2.385   2.482  1.00  0.00           H  
HETATM   92  H26 UNL     1     -10.200   0.428   1.661  1.00  0.00           H  
HETATM   93  H27 UNL     1     -11.648  -1.039   2.043  1.00  0.00           H  
HETATM   94  H28 UNL     1     -10.564  -0.933  -1.056  1.00  0.00           H  
HETATM   95  H29 UNL     1     -11.326   1.631  -0.052  1.00  0.00           H  
HETATM   96  H30 UNL     1      -9.366   0.917  -1.998  1.00  0.00           H  
HETATM   97  H31 UNL     1      -9.351   1.988   0.660  1.00  0.00           H  
HETATM   98  H32 UNL     1      -5.098  -1.229  -1.242  1.00  0.00           H  
HETATM   99  H33 UNL     1      -6.463  -1.696  -3.268  1.00  0.00           H  
HETATM  100  H34 UNL     1      -5.706  -2.902  -5.990  1.00  0.00           H  
HETATM  101  H35 UNL     1      -2.996  -1.554  -5.696  1.00  0.00           H  
HETATM  102  H36 UNL     1      -1.620  -1.075  -3.717  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.461  -1.331  -1.945  1.00  0.00           H  
HETATM  104  H38 UNL     1       7.253  -0.396  -1.105  1.00  0.00           H  
HETATM  105  H39 UNL     1       6.781   0.474  -3.347  1.00  0.00           H  
HETATM  106  H40 UNL     1       6.645   1.777  -2.118  1.00  0.00           H  
HETATM  107  H41 UNL     1       4.350   1.392  -2.095  1.00  0.00           H  
HETATM  108  H42 UNL     1       4.647  -1.245  -2.516  1.00  0.00           H  
HETATM  109  H43 UNL     1       6.224  -1.481  -3.874  1.00  0.00           H  
HETATM  110  H44 UNL     1       4.443  -3.056  -1.178  1.00  0.00           H  
HETATM  111  H45 UNL     1       6.735  -3.614  -2.169  1.00  0.00           H  
HETATM  112  H46 UNL     1      11.145  -1.860   3.436  1.00  0.00           H  
HETATM  113  H47 UNL     1      13.440  -1.085   3.791  1.00  0.00           H  
HETATM  114  H48 UNL     1      15.151   1.341   1.680  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   63   63
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   61   73
CONECT   12   13   55   74
CONECT   13   14
CONECT   14   15   15   54
CONECT   15   16   75
CONECT   16   17   18   18
CONECT   17   76
CONECT   18   19   53
CONECT   19   20   20   21
CONECT   21   22   44   44
CONECT   22   23
CONECT   23   24   32   77
CONECT   24   25
CONECT   25   26   28   78
CONECT   26   27   79   80
CONECT   27   81
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   32   84
CONECT   31   85
CONECT   32   33   86
CONECT   33   34
CONECT   34   35   42   87
CONECT   35   36
CONECT   36   37   38   88
CONECT   37   89   90   91
CONECT   38   39   40   92
CONECT   39   93
CONECT   40   41   42   94
CONECT   41   95
CONECT   42   43   96
CONECT   43   97
CONECT   44   45   52
CONECT   45   46   46   51
CONECT   46   47   98
CONECT   47   48   48   99
CONECT   48   49   50
CONECT   49  100
CONECT   50   51   51  101
CONECT   51  102
CONECT   52   53
CONECT   53   54   54
CONECT   54  103
CONECT   55   56
CONECT   56   57   59  104
CONECT   57   58  105  106
CONECT   58  107
CONECT   59   60   61  108
CONECT   60  109
CONECT   61   62  110
CONECT   62  111
CONECT   63   64  112
CONECT   64   65   65  113
CONECT   65   66
CONECT   66  114
END

HMDB0041457
     RDKit          3D
Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside)
114120  0  0  0  0  0  0  0  0999 V2000
   12.4517    2.1226   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2192    1.6454    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6744    0.7082    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    0.2474    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021   -0.6741    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -1.1198    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -1.9756    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -2.3273    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -3.1357    2.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -1.7613    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -2.0448    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -0.7612    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.9629   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.7325   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.2769    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.0660    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.3987    2.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.2966    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.0829    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.3361    2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.3373   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.1014    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.1989    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    1.5514    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    2.4100    1.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    3.1613    3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    2.2634    4.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    3.4509    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    4.0497    1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    2.9262   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    3.4044   -1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109    1.3903   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614    0.9110    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626    0.1481   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464   -1.1177   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6269   -0.9526    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -2.2684    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0536   -0.4465    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9893   -1.4108    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3654   -0.0696   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5333    0.7012   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982    0.7651   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3448    2.0219   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -0.7932   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -1.1185   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.2871   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -1.5569   -3.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.6559   -4.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.9243   -5.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.4803   -4.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.2145   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.9731   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.7587   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.9677   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.2566   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -0.2421   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.8327   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.0648   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.4820   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.8848   -3.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -2.6261   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -3.6317   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -1.1450    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -0.6985    2.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179    0.2216    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7317    0.6546    2.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    3.0186   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460    2.4886   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    1.3760   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121    0.6531    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241   -0.7057    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575   -2.4133    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -2.7457    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.4693    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.0760    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.5843    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    1.9423   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    1.8511    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    3.6261    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819    3.9652    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731    2.1724    4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204    4.2621    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717    4.9675    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    3.1915   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    3.1611   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    1.0283   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    0.1281   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2399    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5496   -2.1922    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107   -3.1201    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721   -2.3850    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    0.4283    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6479   -1.0387    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -0.9334   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3260    1.6310   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3659    0.9169   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3507    1.9884    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -1.2290   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -1.6961   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.9024   -5.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.5542   -5.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -1.0751   -3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.3308   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -0.3962   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    0.4738   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    1.7766   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.3915   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -1.2448   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -1.4812   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.0555   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -3.6144   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1446   -1.8601    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -1.0852    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1513    1.3412    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₄₃H₄₈O₂₃

Average Molecular Weight

932.8274

Monoisotopic Molecular Weight

932.258637842

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-36,39-48,50-52,54-57H,14-15H2,1-2H3/b10-4+

InChI Key

XOYKGTADBOSUQR-ONNFQVAWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041457)
Cytoplasm (HMDB: HMDB0041457)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041457)

Source

Exogenous

Food

Food (HMDB: HMDB0041457)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0041457)

Not Available

Nutrient (HMDB: HMDB0041457)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.99 g/L	ALOGPS
logP	1.19	ALOGPS
logP	-0.26	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	359.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	218.32 m³·mol⁻¹	ChemAxon
Polarizability	91.8 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]+	294.467	30932474
DeepCCS	[M-H]-	292.071	30932474
DeepCCS	[M-2H]-	325.452	30932474
DeepCCS	[M+Na]+	300.379	30932474
AllCCS	[M+H]+	278.0	32859911
AllCCS	[M+H-H2O]+	278.5	32859911
AllCCS	[M+NH4]+	277.6	32859911
AllCCS	[M+Na]+	277.5	32859911
AllCCS	[M-H]-	269.5	32859911
AllCCS	[M+Na-2H]-	274.7	32859911
AllCCS	[M+HCOO]-	280.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 10V, Positive-QTOF	splash10-00os-0830696807-5dd57ff6cf70a418448f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 20V, Positive-QTOF	splash10-002k-0670945200-a0e1440e4a976f0ba31f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 40V, Positive-QTOF	splash10-000j-0760912001-2d8271acca6188df087e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 10V, Negative-QTOF	splash10-01px-1900136616-ab2ba4e5a72b9460c1c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 20V, Negative-QTOF	splash10-01r6-0900221101-280e793a757a1bf8b7a7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 40V, Negative-QTOF	splash10-01ox-1900100000-3b2df3f0cc784d3c80d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 10V, Positive-QTOF	splash10-004i-0000009002-a618da6dcd87e3dadb81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 20V, Positive-QTOF	splash10-0060-0000009009-9660e741424542684d9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 40V, Positive-QTOF	splash10-004i-0000009000-915e27760bffdd9ee024	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 10V, Negative-QTOF	splash10-001i-0000000009-118d3d63d12dda4cd33e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 20V, Negative-QTOF	splash10-0089-0000005009-8be81070f8e14a7c6479	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) 40V, Negative-QTOF	splash10-00di-0000009001-8d615eac6b616e9d1925	2021-09-25	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

FDB021414

KNApSAcK ID

C00005920

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

131753149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside) (HMDB0041457)

MOL for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

3D MOL for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

3D SDF for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

3D-SDF for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

PDB for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

3D PDB for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

SMILES for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

INCHI for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

Structure for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

3D Structure for HMDB0041457 (Kaempferol 3-neohesperidoside-7-(2''-ferulylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra