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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:28:48 UTC

Update Date

2021-09-26 23:13:53 UTC

HMDB ID

HMDB0257484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Saponarin

Description

Isovitexin 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isovitexin 7-glucoside has been detected, but not quantified in, barleys (Hordeum vulgare) and cucumbers (Cucumis sativus). This could make isovitexin 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 7-glucoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Saponarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Saponarin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241217202D          

 42 46  0  0  0  0            999 V2000
   -2.4993    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0257484
     RDKit          3D
Saponarin
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9634    3.3723    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.1692    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.5391    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.2445    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4337    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1834    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -0.5073    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483   -1.8215   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -2.4908   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -2.4814   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.7479   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.3721    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.1666    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.6255    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.0928    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.7941    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -2.1043   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -2.1452   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -3.2659   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -4.1741   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.6206   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -4.1054   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -4.3226    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -3.5397    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -2.5613    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -3.0175    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -4.1215    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    1.2423    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.7290    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.8908   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    3.0989   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    3.1224   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    4.3594   -2.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    4.3024   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    5.4143   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    4.1983    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    5.1683    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    2.8516    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.9693    2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.9891    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    3.2694    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.4520    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    2.1150    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    1.2177    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.0051    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -2.9446    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -3.4999   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.2372   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -1.6553   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.3209   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.9227   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6480   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -5.0351   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -5.6230   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -5.1457   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -3.5549   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.3850    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -2.3894    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.5332    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -4.9228    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.8300    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    3.2957   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    2.9508   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3225   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    5.0341   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    4.4896   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    5.1594   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    4.4981    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    5.7112    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.5993    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.1727    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    4.0291    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
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 15 28  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 26 17  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
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 25 58  1  0
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 27 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END

  Mrv0541 02241217202D          

 42 46  0  0  0  0            999 V2000
   -2.4993    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3579   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7846    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7860   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257484

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2

> <INCHI_KEY>
HGUVPEBGCAVWID-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.6518497978023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-2.3186998646666668

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.813567494475917

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.991409912850507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308932105136

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
138.17659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257484
     RDKit          3D
Saponarin
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9634    3.3723    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.1692    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.5391    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.2445    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4337    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1834    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -0.5073    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483   -1.8215   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -2.4908   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -2.4814   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.7479   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.3721    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.1666    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.6255    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.0928    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.7941    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -2.1043   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -2.1452   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -3.2659   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -4.1741   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.6206   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -4.1054   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -4.3226    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -3.5397    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -2.5613    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -3.0175    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -4.1215    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    1.2423    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.7290    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.8908   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    3.0989   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    3.1224   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    4.3594   -2.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    4.3024   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    5.4143   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    4.1983    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    5.1683    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    2.8516    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.9693    2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.9891    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    3.2694    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.4520    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    2.1150    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    1.2177    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.0051    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -2.9446    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -3.4999   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.2372   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -1.6553   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.3209   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.9227   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6480   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -5.0351   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -5.6230   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -5.1457   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -3.5549   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.3850    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -2.3894    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.5332    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -4.9228    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.8300    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    3.2957   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    2.9508   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3225   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    5.0341   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    4.4896   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    5.1594   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    4.4981    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    5.7112    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.5993    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.1727    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    4.0291    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 26 17  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.665   1.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.999   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.333   1.925   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.665   2.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.997  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.665  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.665  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.997   0.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.331  -0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.331  -1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.665  -2.695   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.000   4.232   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.333   5.004   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.999   4.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.665   5.004   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.665   6.543   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.000   5.004   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.334   4.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.000   1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.000   0.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.668  -0.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666   0.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.000  -0.386   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.331   0.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.331   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.000   2.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.668   2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.668   4.232   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.334  -0.386   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.665  -2.695   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.665  -4.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.334  -5.001   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.334  -6.543   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.668  -5.001   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.000  -4.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.000  -2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.668  -1.925   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.999  -5.001   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.333  -4.232   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12   27                                                            
CONECT   13   14                                                            
CONECT   14    2   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   15   17   19                                                  
CONECT   19    1   18   20                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25    7   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   12   26   28                                                  
CONECT   28   23   27   29                                                  
CONECT   29   20   28   30                                                  
CONECT   30   29                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   35   37   39                                                  
CONECT   39   32   38   40                                                  
CONECT   40   39                                                            
CONECT   41   34   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0257484
HETATM    1  O1  UNL     1       2.963   3.372   1.377  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.955   2.169   0.966  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.190   1.539   0.736  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.275   0.245   0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.553  -0.434   0.053  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.768   0.183   0.232  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.965  -0.507   0.031  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.948  -1.821  -0.352  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.166  -2.491  -0.545  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.730  -2.481  -0.545  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.555  -1.748  -0.331  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.134  -0.372   0.094  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.953   0.167   0.292  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.825  -0.625   0.039  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.408  -0.093   0.244  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.562  -0.794   0.024  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.680  -2.104  -0.495  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.787  -2.145  -1.270  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.529  -3.266  -1.379  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.121  -4.174  -2.523  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.831  -4.621  -2.431  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.719  -4.105  -0.165  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.061  -4.323   0.160  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.043  -3.540   1.061  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.830  -2.561   1.678  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.689  -3.017   0.721  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.845  -4.121   0.477  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.584   1.242   0.707  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.965   1.729   0.870  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.448   1.891  -0.423  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.667   3.099  -0.936  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.056   3.122  -2.360  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.259   4.359  -2.946  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.107   4.302  -0.255  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.812   5.414  -0.745  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.438   4.198   1.201  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.735   5.168   1.904  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.154   2.852   1.781  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.329   2.969   2.875  1.00  0.00           O  
HETATM   40  C26 UNL     1       0.549   1.989   0.942  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.480   3.269   1.377  1.00  0.00           O  
HETATM   42  C27 UNL     1       1.828   1.452   0.735  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.074   2.115   0.923  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.808   1.218   0.531  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.925   0.005   0.183  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.520  -2.945   0.291  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.740  -3.500  -0.841  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.594  -2.237  -0.473  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.997  -1.655  -0.313  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.708  -2.321  -1.016  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.573  -2.923  -1.674  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.221  -3.648  -3.498  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.817  -5.035  -2.592  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.792  -5.623  -2.453  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.299  -5.146  -0.310  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.606  -3.555  -0.133  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.956  -4.385   1.780  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.388  -2.389   2.569  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.271  -2.533   1.627  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.382  -4.923   0.326  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.586   0.830   1.280  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.766   3.296  -1.139  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.958   2.951  -2.316  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.483   2.323  -2.983  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.572   5.034  -2.700  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.057   4.490  -0.482  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.626   5.159  -1.240  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.521   4.498   1.313  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.269   5.711   2.512  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.191   2.599   2.312  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.759   3.173   3.723  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.960   4.029   1.627  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4    4   43
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46
CONECT   10   11   11   47
CONECT   11   48
CONECT   12   13
CONECT   13   14   14   42
CONECT   14   15   49
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   50
CONECT   18   19
CONECT   19   20   22   51
CONECT   20   21   52   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   59
CONECT   27   60
CONECT   28   29   40
CONECT   29   30   38   61
CONECT   30   31
CONECT   31   32   34   62
CONECT   32   33   63   64
CONECT   33   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   71
CONECT   40   41   42   42
CONECT   41   72
END

HMDB0257484
     RDKit          3D
Saponarin
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.9634    3.3723    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.1692    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.5391    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.2445    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4337    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.1834    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -0.5073    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483   -1.8215   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -2.4908   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -2.4814   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.7479   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.3721    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.1666    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.6255    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.0928    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.7941    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -2.1043   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -2.1452   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -3.2659   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -4.1741   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.6206   -2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -4.1054   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -4.3226    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -3.5397    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -2.5613    1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -3.0175    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -4.1215    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    1.2423    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.7290    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.8908   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    3.0989   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    3.1224   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    4.3594   -2.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    4.3024   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    5.4143   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    4.1983    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    5.1683    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    2.8516    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.9693    2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.9891    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    3.2694    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.4520    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    2.1150    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079    1.2177    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.0051    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -2.9446    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -3.4999   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.2372   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -1.6553   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.3209   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.9227   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6480   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -5.0351   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -5.6230   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -5.1457   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -3.5549   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.3850    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -2.3894    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -2.5332    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -4.9228    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.8300    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    3.2957   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    2.9508   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3225   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    5.0341   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    4.4896   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    5.1594   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    4.4981    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    5.7112    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.5993    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    3.1727    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    4.0291    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 26 17  1  0
 38 29  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2

InChI Key

HGUVPEBGCAVWID-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-7-o-glycoside
Flavonoid c-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
C-glycosyl compound
1-benzopyran
Benzopyran
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Dialkyl ether
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

a flavone (CPD-10347 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.83	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.18 m³·mol⁻¹	ChemAxon
Polarizability	57.65 Å³	ChemAxon
Number of Rings	5	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]+	231.303	30932474
DeepCCS	[M-H]-	229.087	30932474
DeepCCS	[M-2H]-	262.327	30932474
DeepCCS	[M+Na]+	237.14	30932474
AllCCS	[M+H]+	225.9	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	226.9	32859911
AllCCS	[M+Na]+	227.2	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	218.2	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saponarin	OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5282.1	Standard polar	33892256
Saponarin	OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5119.8	Standard non polar	33892256
Saponarin	OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5858.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Saponarin,3TMS,isomer #100	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5321.3	Semi standard non polar	33892256
Saponarin,3TMS,isomer #100	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4926.3	Standard non polar	33892256
Saponarin,3TMS,isomer #100	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7436.5	Standard polar	33892256
Saponarin,4TMS,isomer #108	C[Si](C)(C)OCC1OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	5234.7	Semi standard non polar	33892256
Saponarin,4TMS,isomer #108	C[Si](C)(C)OCC1OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4900.1	Standard non polar	33892256
Saponarin,4TMS,isomer #108	C[Si](C)(C)OCC1OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	6893.4	Standard polar	33892256
Saponarin,4TMS,isomer #158	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C1O	5253.0	Semi standard non polar	33892256
Saponarin,4TMS,isomer #158	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C1O	4833.7	Standard non polar	33892256
Saponarin,4TMS,isomer #158	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C3=C(C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C2=CC=C(O)C=C2)=CC3=O)C(O[Si](C)(C)C)C1O	6811.3	Standard polar	33892256
Saponarin,4TMS,isomer #175	C[Si](C)(C)OC1=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5198.0	Semi standard non polar	33892256
Saponarin,4TMS,isomer #175	C[Si](C)(C)OC1=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4859.2	Standard non polar	33892256
Saponarin,4TMS,isomer #175	C[Si](C)(C)OC1=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6822.6	Standard polar	33892256
Saponarin,4TMS,isomer #180	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5177.5	Semi standard non polar	33892256
Saponarin,4TMS,isomer #180	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4874.8	Standard non polar	33892256
Saponarin,4TMS,isomer #180	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6867.5	Standard polar	33892256
Saponarin,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5274.6	Semi standard non polar	33892256
Saponarin,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4866.4	Standard non polar	33892256
Saponarin,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	6840.9	Standard polar	33892256
Saponarin,4TMS,isomer #189	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5129.8	Semi standard non polar	33892256
Saponarin,4TMS,isomer #189	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4861.6	Standard non polar	33892256
Saponarin,4TMS,isomer #189	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6872.1	Standard polar	33892256
Saponarin,4TMS,isomer #194	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5193.4	Semi standard non polar	33892256
Saponarin,4TMS,isomer #194	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4898.4	Standard non polar	33892256
Saponarin,4TMS,isomer #194	C[Si](C)(C)OC1=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6889.9	Standard polar	33892256
Saponarin,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5297.5	Semi standard non polar	33892256
Saponarin,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4895.3	Standard non polar	33892256
Saponarin,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	6860.8	Standard polar	33892256
Saponarin,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	5142.9	Semi standard non polar	33892256
Saponarin,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4952.9	Standard non polar	33892256
Saponarin,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O[Si](C)(C)C)=C2C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	6951.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saponarin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-0006-0023090000-15f478177f0fc9ac02ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-000t-0039350000-bc9ea5d577fc34fce24f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-03di-0039110000-6aa8a83e980d5921fad7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-001j-0191000000-bcaba8fc2ab5c2b7605d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-000t-0039350000-7b1baa5ba1df88e9b4fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Negative-QTOF	splash10-0006-0023090000-6a3e12fef868e22326bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-0006-0000090000-d6421a830309d70aa6c4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-0006-0023090000-6557c03923076027f565	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-001j-0191000000-1277179e8640c30bbaf9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-0006-0023190000-4f3105467ff11ba72dbc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-03di-0049220000-7e9331dffb363a7a105c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-03di-0039210000-2bcc21fa73036ac0d6d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saponarin 6V, Positive-QTOF	splash10-001j-0191000000-a486bd2315392b2074be	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 10V, Positive-QTOF	splash10-00o1-0000970000-06545b341e3ac6b9a8b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 20V, Positive-QTOF	splash10-0159-0100910000-49e5ae26316236b3870e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 40V, Positive-QTOF	splash10-00l2-1185910000-54473e009763a6530a2e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 10V, Negative-QTOF	splash10-0006-0000590000-2db35ebb2259fd9f7fd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 20V, Negative-QTOF	splash10-01qc-3204940000-4be8cf2d0c41a9f71ed0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saponarin 40V, Negative-QTOF	splash10-01qd-4129700000-a00e19fda473f7e0cb3e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB016655

KNApSAcK ID

Not Available

Chemspider ID

3826742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4636593

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Saponarin (HMDB0257484)

MOL for HMDB0257484 (Saponarin)

3D MOL for HMDB0257484 (Saponarin)

3D SDF for HMDB0257484 (Saponarin)

3D-SDF for HMDB0257484 (Saponarin)

PDB for HMDB0257484 (Saponarin)

3D PDB for HMDB0257484 (Saponarin)

SMILES for HMDB0257484 (Saponarin)

INCHI for HMDB0257484 (Saponarin)

Structure for HMDB0257484 (Saponarin)

3D Structure for HMDB0257484 (Saponarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra