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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:12 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037453

Secondary Accession Numbers

HMDB37453

Metabolite Identification

Common Name

Chrysoeriol 7-rutinoside

Description

Chrysoeriol 7-rutinoside 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. Chrysoeriol 7-rutinoside has been detected, but not quantified in, german camomiles (Matricaria recutita) and herbs and spices. This could make chrysoeriol 7-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysoeriol 7-rutinoside.

Structure

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

  Mrv0541 02241210222D          

 43 47  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0037453
     RDKit          3D
Chrysoeriol 7-rutinoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    5.9534    3.4850    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    3.5190    1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    2.6326    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    1.6775    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8087   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.1740   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -1.0777   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.9833   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.8234   -3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.9752   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -2.8531   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -3.7745   -2.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.8076   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.9002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8227    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.5960    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.8516    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.4680    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.6344    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.4966    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.1867   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    2.4774    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    3.2686   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    3.6690    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    2.5531   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5390    3.5422   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    1.8584   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.7996   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.3073   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.1508   -2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.6938    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -2.4471    3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -3.9095    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -4.7970    2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.4087    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -4.5284    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0294    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.0486   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.2009   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    0.9062   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.8468   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    2.7054    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817    3.6331    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.0926    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    3.9077    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.4186    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    1.6304    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.0828   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -4.4356   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -3.5373   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -3.3342   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.9058    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.2520    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.3900    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.6762   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    4.2067   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    3.4943    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    3.0608    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    4.7657    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    1.8470   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    3.5369   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    2.5363   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.5843   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.3291   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.9576   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.8996    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -2.0733    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -4.4231    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -5.3436    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -2.8289    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.8391    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3016    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.2536   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    1.9193   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4626    3.7108    0.0603 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
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 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
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 42  3  1  0
 39  6  1  0
 38 10  1  0
 35 16  1  0
 29 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
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 19 54  1  0
 21 55  1  0
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 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
M  END

  Mrv0541 02241210222D          

 43 47  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037453

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

> <INCHI_KEY>
FVWCQCCVDNGNPX-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.732474451025475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.281172937383545

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432612736893718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
142.39110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037453
     RDKit          3D
Chrysoeriol 7-rutinoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    5.9534    3.4850    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    3.5190    1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    2.6326    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    1.6775    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8087   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.1740   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -1.0777   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.9833   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.8234   -3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.9752   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -2.8531   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -3.7745   -2.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.8076   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.9002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8227    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.5960    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.8516    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.4680    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.6344    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.4966    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.1867   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    2.4774    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    3.2686   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    3.6690    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    2.5531   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5390    3.5422   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    1.8584   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.7996   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.3073   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.1508   -2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.6938    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -2.4471    3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -3.9095    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -4.7970    2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.4087    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -4.5284    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0294    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.0486   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.2009   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    0.9062   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.8468   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    2.7054    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817    3.6331    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.0926    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    3.9077    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.4186    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    1.6304    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.0828   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -4.4356   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -3.5373   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -3.3342   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.9058    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.2520    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.3900    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.6762   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    4.2067   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    3.4943    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    3.0608    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    4.7657    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    1.8470   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    3.5369   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    2.5363   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.5843   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.3291   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.9576   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.8996    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -2.0733    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -4.4231    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -5.3436    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -2.8289    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.8391    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3016    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.2536   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    1.9193   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4626    3.7108    0.0603 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  6  1  0
 38 10  1  0
 35 16  1  0
 29 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  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       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.667   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.667   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.337   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.337  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.337  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.668   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.668   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.000   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.001   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.001   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.668   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.670   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.000   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.668   3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.668   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.671  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.671   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   21                                                  
CONECT   17    2   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   16   20                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   27   36   38                                                  
CONECT   38   24   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   34   40   42                                                  
CONECT   42   31   41   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0037453
HETATM    1  C1  UNL     1       5.953   3.485   2.540  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.189   3.519   1.833  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.422   2.633   0.794  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.498   1.677   0.380  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.755   0.809  -0.655  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.712  -0.174  -1.025  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.890  -1.078  -2.048  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.900  -1.983  -2.372  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.018  -2.823  -3.294  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.713  -1.975  -1.650  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.692  -2.853  -1.926  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.849  -3.774  -2.955  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.527  -2.808  -1.180  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.362  -1.900  -0.161  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.228  -1.823   0.599  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.918  -2.596   0.504  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.053  -1.852   0.179  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.798  -1.468   1.286  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.953  -0.634   0.773  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.512   0.497   0.091  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.647   1.187  -0.335  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.547   2.477   0.173  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.628   3.269  -0.163  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.308   3.669   1.149  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.646   2.553  -1.003  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.539   3.542  -1.477  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.072   1.858  -2.195  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.903   0.800  -2.592  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.705   1.307  -1.845  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.710   2.151  -2.308  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.439  -2.694   1.956  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.580  -2.447   3.301  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.560  -3.910   1.753  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.729  -4.797   2.808  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.135  -3.409   1.769  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.302  -4.528   1.681  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.431  -1.029   0.080  1.00  0.00           C  
HETATM   38  C25 UNL     1       3.595  -1.049  -0.639  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.580  -0.201  -0.372  1.00  0.00           O  
HETATM   40  C26 UNL     1       7.963   0.906  -1.282  1.00  0.00           C  
HETATM   41  C27 UNL     1       8.911   1.847  -0.898  1.00  0.00           C  
HETATM   42  C28 UNL     1       8.629   2.705   0.142  1.00  0.00           C  
HETATM   43  O15 UNL     1       9.582   3.633   0.510  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.060   4.093   3.462  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.124   3.908   1.949  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.695   2.419   2.807  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.564   1.630   0.894  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.819  -1.083  -2.612  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.148  -4.436  -3.205  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.743  -3.537  -1.449  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.811  -3.334  -0.308  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.217  -0.906   2.034  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.506  -1.252   0.036  1.00  0.00           H  
HETATM   54  H11 UNL     1      -4.640  -0.390   1.597  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.590   0.676  -0.032  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.295   4.207  -0.641  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.616   3.494   2.021  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.200   3.061   1.346  1.00  0.00           H  
HETATM   59  H16 UNL     1      -6.517   4.766   1.173  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.224   1.847  -0.387  1.00  0.00           H  
HETATM   61  H18 UNL     1      -8.376   3.537  -0.919  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.001   2.536  -3.085  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.486   0.584  -1.831  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.598   0.329  -2.354  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.571   1.958  -3.268  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.431  -2.900   1.525  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.784  -2.073   3.722  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.786  -4.423   0.818  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.936  -5.344   2.947  1.00  0.00           H  
HETATM   70  H27 UNL     1      -0.928  -2.829   2.679  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.222  -4.839   0.752  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.326  -0.302   0.881  1.00  0.00           H  
HETATM   73  H30 UNL     1       8.212   0.254  -2.093  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.865   1.919  -1.397  1.00  0.00           H  
HETATM   75  H32 UNL     1      10.463   3.711   0.060  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7    7   39
CONECT    7    8   48
CONECT    8    9    9   10
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   49
CONECT   13   14   14   50
CONECT   14   15   37
CONECT   15   16
CONECT   16   17   35   51
CONECT   17   18
CONECT   18   19   31   52
CONECT   19   20   53   54
CONECT   20   21
CONECT   21   22   29   55
CONECT   22   23
CONECT   23   24   25   56
CONECT   24   57   58   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   29   62
CONECT   28   63
CONECT   29   30   64
CONECT   30   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69
CONECT   35   36   70
CONECT   36   71
CONECT   37   38   38   72
CONECT   38   39
CONECT   40   41   73
CONECT   41   42   42   74
CONECT   42   43
CONECT   43   75
END

HMDB0037453
     RDKit          3D
Chrysoeriol 7-rutinoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    5.9534    3.4850    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    3.5190    1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    2.6326    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    1.6775    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.8087   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.1740   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -1.0777   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.9833   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.8234   -3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.9752   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -2.8531   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -3.7745   -2.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.8076   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.9002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.8227    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.5960    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.8516    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.4680    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.6344    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.4966    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    1.1867   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    2.4774    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    3.2686   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    3.6690    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464    2.5531   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5390    3.5422   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    1.8584   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.7996   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.3073   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.1508   -2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.6938    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -2.4471    3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -3.9095    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -4.7970    2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.4087    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -4.5284    1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0294    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.0486   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.2009   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    0.9062   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.8468   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    2.7054    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817    3.6331    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.0926    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    3.9077    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.4186    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    1.6304    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.0828   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -4.4356   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -3.5373   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -3.3342   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.9058    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.2520    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.3900    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.6762   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    4.2067   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    3.4943    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004    3.0608    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    4.7657    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    1.8470   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    3.5369   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    2.5363   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857    0.5843   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.3291   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.9576   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.8996    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -2.0733    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -4.4231    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -5.3436    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -2.8289    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -4.8391    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3016    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.2536   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    1.9193   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4626    3.7108    0.0603 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39  6  1  0
 38 10  1  0
 35 16  1  0
 29 21  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 40 73  1  0
 41 74  1  0
 43 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Luteolin 3'-methyl ether 7-rutinoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

IUPAC Name

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

Traditional Name

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

CAS Registry Number

32061-83-9

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3

InChI Key

FVWCQCCVDNGNPX-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
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037453)
Cytoplasm (HMDB: HMDB0037453)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037453)

Source

Exogenous

Exogenous (HMDB: HMDB0037453)

Food

Food (HMDB: HMDB0037453)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037453)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037453)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.57 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	59.73 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]+	224.449	30932474
DeepCCS	[M-H]-	222.053	30932474
DeepCCS	[M-2H]-	255.193	30932474
DeepCCS	[M+Na]+	230.361	30932474
AllCCS	[M+H]+	234.1	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	235.2	32859911
AllCCS	[M+Na]+	235.5	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	230.7	32859911
AllCCS	[M+HCOO]-	233.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 7-rutinoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	6089.2	Standard polar	33892256
Chrysoeriol 7-rutinoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	5093.8	Standard non polar	33892256
Chrysoeriol 7-rutinoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	5669.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chrysoeriol 7-rutinoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5454.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5473.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5453.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5464.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5473.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5484.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5490.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5445.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5307.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5309.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5333.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5335.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5351.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5247.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5317.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5291.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5286.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5309.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5272.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5342.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5310.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5302.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5336.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5308.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5360.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5379.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5314.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5368.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5331.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5295.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5323.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5346.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5342.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5369.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5305.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5310.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5197.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5224.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5268.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5203.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5182.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5163.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5210.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5213.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5195.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5249.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5225.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5116.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5278.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5250.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5118.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5127.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5181.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5177.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5201.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5174.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5158.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5140.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5157.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5184.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5187.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5160.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5214.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5199.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5262.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5226.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5130.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5121.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5123.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5195.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5128.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5186.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5165.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5212.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5147.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5209.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5173.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5138.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5113.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5168.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5181.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5174.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5237.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5202.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5176.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5226.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5286.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5197.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5227.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5179.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5204.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5236.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5011.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5016.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	4985.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5043.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5056.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5096.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5075.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5070.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5059.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5040.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5089.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5018.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5066.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5048.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5099.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5103.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5142.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5118.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5051.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5034.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5082.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5036.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5069.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5066.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5049.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5068.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5103.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5087.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5151.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	4996.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	4982.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4955.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4998.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5042.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	4988.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4971.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5004.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5032.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5065.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5045.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5046.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5030.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5072.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5030.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5088.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5064.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5046.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5039.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5066.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5057.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5119.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	4969.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #57	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4950.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #58	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4988.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #59	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4956.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	5009.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #60	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4989.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #61	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4967.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #62	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5026.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #63	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5057.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #64	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5038.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #65	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5058.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #66	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4981.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #67	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5014.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #68	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4998.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #69	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5088.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	4978.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #70	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5079.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C	4976.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	4987.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5659.3	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5723.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5707.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5704.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5719.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5736.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5736.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5658.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5730.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5728.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5752.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5776.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5775.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5705.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5731.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5720.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5743.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5740.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O	5684.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5748.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5714.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5730.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5739.1	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5726.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5787.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5808.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5749.9	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5792.5	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5741.4	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5713.6	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5707.8	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5746.0	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5767.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5766.7	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5731.2	Semi standard non polar	33892256
Chrysoeriol 7-rutinoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC=C1O	5736.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-7432290000-d70f47a129b3142c35cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (1 TMS) - 70eV, Positive	splash10-0900-6331019000-bde6242eed34a2bd808d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysoeriol 7-rutinoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 10V, Positive-QTOF	splash10-0udl-0149253000-9d2bc2e543ad317cdaa3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 20V, Positive-QTOF	splash10-0udi-0269200000-f59f7bd2c1885438bdd6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 40V, Positive-QTOF	splash10-0ue9-1497000000-3bb64920e96009fe9bfd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 10V, Negative-QTOF	splash10-0bta-3491236000-10d87617d81b4f531b89	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 20V, Negative-QTOF	splash10-0002-2490010000-52445118afcd32e9ec28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 40V, Negative-QTOF	splash10-000t-2190000000-9b1c39b33ce5ce63e3a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 10V, Negative-QTOF	splash10-0a4i-0000109000-e979e9b15eff8279cede	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 20V, Negative-QTOF	splash10-0bta-0050709000-2cfb3cd2ffe59c5559df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 40V, Negative-QTOF	splash10-0002-0090001000-b23e8cd66ecab9961ee6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 10V, Positive-QTOF	splash10-0zfr-0009004000-c88017b72347d297ba20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 20V, Positive-QTOF	splash10-0xr0-0009901000-d9c6ddfbca2afaa64705	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-rutinoside 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016514

KNApSAcK ID

C00004343

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

14374725

PDB ID

Not Available

ChEBI ID

176222

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 Chrysoeriol 7-rutinoside (HMDB0037453)

MOL for HMDB0037453 (Chrysoeriol 7-rutinoside)

3D MOL for HMDB0037453 (Chrysoeriol 7-rutinoside)

3D SDF for HMDB0037453 (Chrysoeriol 7-rutinoside)

3D-SDF for HMDB0037453 (Chrysoeriol 7-rutinoside)

PDB for HMDB0037453 (Chrysoeriol 7-rutinoside)

3D PDB for HMDB0037453 (Chrysoeriol 7-rutinoside)

SMILES for HMDB0037453 (Chrysoeriol 7-rutinoside)

INCHI for HMDB0037453 (Chrysoeriol 7-rutinoside)

Structure for HMDB0037453 (Chrysoeriol 7-rutinoside)

3D Structure for HMDB0037453 (Chrysoeriol 7-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra