Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:23:37 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039856

Secondary Accession Numbers

HMDB39856

Metabolite Identification

Common Name

Diosmetin 7-neohesperidoside

Description

Diosmetin 7-neohesperidoside 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. Diosmetin 7-neohesperidoside has been detected, but not quantified in, several different foods, such as citrus, grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima), lemons (Citrus limon), and sweet oranges (Citrus sinensis). This could make diosmetin 7-neohesperidoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diosmetin 7-neohesperidoside.

Structure

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


  Mrv0541 05061311272D          

 43 47  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  2  1  0  0  0  0
 38 16  1  0  0  0  0
 39 10  1  0  0  0  0
 39 27  1  0  0  0  0
 40 12  1  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END

HMDB0039856
     RDKit          3D
Diosmetin 7-neohesperidoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.0111   -0.2526   -4.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    0.2587   -4.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.1034   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.0446   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3874   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.7861   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.0972   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0279    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.3189    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -3.1667    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -1.6397    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.8268    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.7307    3.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.0716    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.1577    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.6164    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.5709    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.7124    3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    2.8659    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    4.0438    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    3.9714    4.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    2.8225    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    3.6061    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.4140    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.1656    3.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    0.3901    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.3636    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.8314   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4850   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.4407   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.8156   -2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -1.8393   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -1.4308   -4.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.2330   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.1114   -2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.4357   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8300   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0094    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.7101    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.4793    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.1577   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    0.5014   -3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    1.4565   -4.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.4011   -4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -0.3195   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -1.2923   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -1.5329   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -2.1306   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -2.5761    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -3.3332    4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.2616    3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.2644    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    3.0183    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.0905    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.9763    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    3.5192    5.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    3.2330    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    4.5826    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    1.3718    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.7495    4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.5924    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.4738    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -2.3456   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -1.3390   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    0.2214   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004   -0.6698   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -2.9328   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.4480   -4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.8235   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.6225   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.1076   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.1881   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7405    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.6332   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.6934   -4.8626 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 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
 38 73  1  0
 41 74  1  0
 43 75  1  0
M  END


  Mrv0541 05061311272D          

 43 47  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38  2  1  0  0  0  0
 38 16  1  0  0  0  0
 39 10  1  0  0  0  0
 39 27  1  0  0  0  0
 40 12  1  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039856

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

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

> <INCHI_KEY>
VCCNKWWXYVWTLT-UHFFFAOYSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.332448330185386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585195138883494

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47563787902091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
234.2899999999999

> <JCHEM_REFRACTIVITY>
142.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039856
     RDKit          3D
Diosmetin 7-neohesperidoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.0111   -0.2526   -4.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    0.2587   -4.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.1034   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.0446   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3874   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.7861   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.0972   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0279    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.3189    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -3.1667    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -1.6397    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.8268    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.7307    3.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.0716    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.1577    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.6164    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.5709    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.7124    3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    2.8659    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    4.0438    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    3.9714    4.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    2.8225    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    3.6061    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.4140    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.1656    3.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    0.3901    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.3636    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.8314   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4850   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.4407   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.8156   -2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -1.8393   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -1.4308   -4.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.2330   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.1114   -2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.4357   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8300   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0094    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.7101    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.4793    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.1577   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    0.5014   -3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    1.4565   -4.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.4011   -4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -0.3195   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -1.2923   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -1.5329   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -2.1306   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -2.5761    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -3.3332    4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.2616    3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.2644    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    3.0183    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.0905    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.9763    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    3.5192    5.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    3.2330    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    4.5826    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    1.3718    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.7495    4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.5924    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.4738    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -2.3456   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -1.3390   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    0.2214   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004   -0.6698   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -2.9328   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.4480   -4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.8235   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.6225   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.1076   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.1881   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7405    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.6332   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.6934   -4.8626 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 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
 38 73  1  0
 41 74  1  0
 43 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   38                                                            
CONECT    3    4   11                                                       
CONECT    4    3   16                                                       
CONECT    5   11   13                                                       
CONECT    6   12   14                                                       
CONECT    7   12   18                                                       
CONECT    8   15   17                                                       
CONECT    9   19   29                                                       
CONECT   10    1   21   39                                                  
CONECT   11    3    5   17                                                  
CONECT   12    6    7   40                                                  
CONECT   13    5   16   30                                                  
CONECT   14    6   20   31                                                  
CONECT   15    8   20   32                                                  
CONECT   16    4   13   38                                                  
CONECT   17    8   11   41                                                  
CONECT   18    7   20   41                                                  
CONECT   19    9   22   42                                                  
CONECT   20   14   15   18                                                  
CONECT   21   10   23   33                                                  
CONECT   22   19   24   34                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   28   43                                                  
CONECT   27   25   39   43                                                  
CONECT   28   26   40   42                                                  
CONECT   29    9                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38    2   16                                                       
CONECT   39   10   27                                                       
CONECT   40   12   28                                                       
CONECT   41   17   18                                                       
CONECT   42   19   28                                                       
CONECT   43   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0039856
HETATM    1  C1  UNL     1       9.011  -0.253  -4.649  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.750   0.259  -4.367  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.935  -0.103  -3.300  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.292  -1.045  -2.360  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.449  -1.387  -1.296  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.222  -0.786  -1.155  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.285  -1.097  -0.067  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.541  -2.028   0.907  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.644  -2.319   1.940  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.910  -3.167   2.802  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.466  -1.640   1.969  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.492  -1.827   2.930  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.655  -2.731   3.939  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.305  -1.072   2.871  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.071  -0.158   1.902  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.093   0.616   1.802  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.177   0.571   2.645  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.275   1.712   3.464  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.558   2.866   2.735  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.386   4.044   3.667  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.240   3.971   4.762  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.963   2.823   2.170  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.782   3.606   2.981  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.515   1.414   2.188  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.128   1.166   3.411  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.440   0.390   1.879  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.159   0.364   0.508  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.543  -0.831  -0.097  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.545  -0.485  -1.000  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.805  -1.441  -1.951  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.837  -0.816  -2.904  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.632  -1.839  -2.778  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.744  -1.431  -4.109  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.348  -1.233  -2.253  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.232   0.111  -2.516  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.349  -1.436  -0.751  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.401  -2.830  -0.528  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.070   0.009   0.947  1.00  0.00           C  
HETATM   39  C26 UNL     1       2.240  -0.710   0.974  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.138  -0.479   0.016  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.877   0.158  -2.106  1.00  0.00           C  
HETATM   42  C28 UNL     1       5.701   0.501  -3.158  1.00  0.00           C  
HETATM   43  O15 UNL     1       5.325   1.457  -4.101  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.829   0.401  -4.250  1.00  0.00           H  
HETATM   45  H2  UNL     1       9.134  -0.319  -5.767  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.072  -1.292  -4.287  1.00  0.00           H  
HETATM   47  H4  UNL     1       8.253  -1.533  -2.447  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.757  -2.131  -0.573  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.466  -2.576   0.903  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.349  -3.333   4.176  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.421  -1.262   3.654  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.059  -0.264   3.371  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.874   3.018   1.877  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.334   4.090   4.012  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.600   4.976   3.068  1.00  0.00           H  
HETATM   56  H13 UNL     1      -2.767   3.519   5.510  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.031   3.233   1.143  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.629   4.583   2.812  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.303   1.372   1.410  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.543   0.750   4.069  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.886  -0.592   2.133  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.975  -1.474   0.720  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.294  -2.346  -1.552  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.884  -1.339  -3.862  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.436   0.221  -3.108  1.00  0.00           H  
HETATM   66  H23 UNL     1      -6.800  -0.670  -2.396  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.494  -2.933  -2.758  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.554  -0.448  -4.107  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.511  -1.823  -2.691  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.511   0.623  -1.724  1.00  0.00           H  
HETATM   71  H28 UNL     1      -1.375  -1.108  -0.390  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.554  -3.188  -0.212  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.901   0.741   0.159  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.903   0.633  -1.993  1.00  0.00           H  
HETATM   75  H32 UNL     1       5.943   1.693  -4.863  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    6   48
CONECT    6    7   41
CONECT    7    8    8   40
CONECT    8    9   49
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   50
CONECT   14   15   15   51
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   26   52
CONECT   18   19
CONECT   19   20   22   53
CONECT   20   21   54   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   61
CONECT   27   28
CONECT   28   29   36   62
CONECT   29   30
CONECT   30   31   32   63
CONECT   31   64   65   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   41   42   42   74
CONECT   42   43
CONECT   43   75
END

HMDB0039856
     RDKit          3D
Diosmetin 7-neohesperidoside
 75 79  0  0  0  0  0  0  0  0999 V2000
    9.0111   -0.2526   -4.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    0.2587   -4.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.1034   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.0446   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3874   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.7861   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.0972   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0279    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.3189    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -3.1667    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -1.6397    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.8268    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -2.7307    3.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.0716    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.1577    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.6164    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.5709    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.7124    3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    2.8659    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    4.0438    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    3.9714    4.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    2.8225    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    3.6061    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.4140    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.1656    3.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    0.3901    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.3636    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.8314   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4850   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.4407   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.8156   -2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -1.8393   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -1.4308   -4.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.2330   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.1114   -2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -1.4357   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8300   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0094    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.7101    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.4793    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.1577   -2.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    0.5014   -3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    1.4565   -4.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.4011   -4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -0.3195   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -1.2923   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -1.5329   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -2.1306   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -2.5761    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -3.3332    4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.2616    3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.2644    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    3.0183    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.0905    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    4.9763    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    3.5192    5.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    3.2330    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    4.5826    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    1.3718    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    0.7495    4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.5924    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.4738    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945   -2.3456   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840   -1.3390   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    0.2214   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004   -0.6698   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -2.9328   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.4480   -4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.8235   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.6225   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -1.1076   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.1881   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7405    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.6332   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.6934   -4.8626 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 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
 38 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
7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
Neodiosmin	HMDB

Chemical Formula

C₂₈H₃₂O₁₅

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

IUPAC Name

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

Traditional Name

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

CAS Registry Number

38665-01-9

SMILES

COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039856)
Cytoplasm (HMDB: HMDB0039856)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039856)

Source

Exogenous

Food

Food (HMDB: HMDB0039856)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039856)

Not Available

Nutrient (HMDB: HMDB0039856)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 268 °C	Not Available
Boiling Point	930.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1334 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.710 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.21 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-0.44	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3	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	60.33 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
DarkChem	[M+H]+	238.44	31661259
DarkChem	[M-H]-	232.962	31661259
DeepCCS	[M+H]+	229.307	30932474
DeepCCS	[M-H]-	226.912	30932474
DeepCCS	[M-2H]-	259.971	30932474
DeepCCS	[M+Na]+	235.22	30932474
AllCCS	[M+H]+	234.0	32859911
AllCCS	[M+H-H2O]+	232.8	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.4	32859911
AllCCS	[M-H]-	228.4	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	233.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosmetin 7-neohesperidoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5897.0	Standard polar	33892256
Diosmetin 7-neohesperidoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5122.3	Standard non polar	33892256
Diosmetin 7-neohesperidoside	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5665.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosmetin 7-neohesperidoside,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5472.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5455.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5494.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5501.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5512.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5512.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5494.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5502.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5295.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5323.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5315.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5262.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5285.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5377.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5360.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5353.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5321.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5333.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5367.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5334.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5348.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5324.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5334.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5354.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5331.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5343.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5346.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5337.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5336.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5337.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5343.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5337.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5302.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5332.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5322.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5309.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5171.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5165.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5196.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5218.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5222.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5176.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5200.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5223.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5179.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5204.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5198.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5165.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5208.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5193.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5201.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5161.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5171.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5106.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5138.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5161.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5159.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5114.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5165.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5128.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5166.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5123.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5131.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5130.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5137.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5124.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5246.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5256.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5208.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5177.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5235.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5201.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5153.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5176.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5181.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5190.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5178.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5214.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5174.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5193.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5102.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5174.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5185.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5179.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5180.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5193.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5185.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5185.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5140.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5237.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5195.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,3TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5217.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5051.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5025.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4954.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4982.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4996.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5003.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4977.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5107.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5109.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5034.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5070.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5032.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5088.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5018.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5052.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5055.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5060.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5032.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5072.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5010.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5038.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #29	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5039.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5051.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #30	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5041.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #31	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5021.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #32	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5045.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #33	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5045.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #34	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5025.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #35	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5051.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #36	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5031.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #37	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5042.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #38	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4982.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #39	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4998.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4966.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #40	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5029.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #41	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4975.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #42	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4984.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #43	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4990.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #44	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4995.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #45	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4967.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #46	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5004.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #47	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4944.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #48	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4965.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #49	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4971.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5006.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #50	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4972.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #51	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4951.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #52	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4975.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #53	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	4980.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #54	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4958.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #55	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4982.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #56	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5087.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #57	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5030.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #58	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5058.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #59	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5044.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5013.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #60	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5046.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #61	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5028.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #62	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5027.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #63	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5026.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #64	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5005.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #65	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5027.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #66	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5006.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #67	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5010.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #68	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4993.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #69	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5011.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5026.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #70	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5016.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4953.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,4TMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4980.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5667.2	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5665.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5706.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5748.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5750.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	5751.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5738.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,1TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5728.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5698.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #10	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5745.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #11	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	5732.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #12	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5705.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #13	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5677.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #14	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5778.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #15	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5772.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #16	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	5754.8	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #17	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5726.7	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #18	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5716.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #19	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5773.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5724.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #20	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	5770.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #21	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5746.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #22	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5729.5	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #23	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	5778.3	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #24	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5760.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #25	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5735.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #26	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5744.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #27	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5733.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #28	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5721.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5732.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5737.9	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5731.6	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5697.1	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #7	COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5688.4	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #8	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5729.0	Semi standard non polar	33892256
Diosmetin 7-neohesperidoside,2TBDMS,isomer #9	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1O	5734.9	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 - Diosmetin 7-neohesperidoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0595-7211090000-45bc0fd6a80443ba287a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (1 TMS) - 70eV, Positive	splash10-07os-9311018000-7011d0b38fb0a6a1712c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosmetin 7-neohesperidoside 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0a4i-0000009000-d76e639efcd5d0f9ee72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-052b-0091006000-d5e04e9f9dcd239ddd3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-001i-0090000000-d4ab2ef648f1b3dfcd1e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0002-0091000000-f102b52129d738d3aded	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0002-0091000000-a7f131f7be6ba3481d67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0002-0091000000-efdda0362955aff7e1e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0a4i-0000009000-5ab6f07a4735ac3ed81d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-052b-0091005000-31e1378281feb3de734e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0a4i-0000009000-0699b23b1f2d97cac2bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Negative-QTOF	splash10-052b-0091006000-5dbb2db46f77e77f9eed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-0udi-0009003000-762cc61ccf71eca0b1ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-001i-0090000000-6647f6f8b6884b9a2d74	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-052b-0091004000-1506324b99da309b145b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 6V, Positive-QTOF	splash10-001i-0090000000-6390902ed4b1ff69f335	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 10V, Positive-QTOF	splash10-0udj-0209832000-01d8e56e5545e58218c8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 20V, Positive-QTOF	splash10-0udi-0119400000-b2cdc270f1bb2283f82d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 40V, Positive-QTOF	splash10-0udi-1649100000-a4ce14a048852dbabda4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 10V, Negative-QTOF	splash10-0bta-5593857000-68a0ff2530d9ea1e71aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 20V, Negative-QTOF	splash10-0002-2591410000-750eadd956bc730a0880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 40V, Negative-QTOF	splash10-0002-6390000000-cfacaec5d162958c6728	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 10V, Negative-QTOF	splash10-0a4i-0000019000-a3a3195770faba7c7b7f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 20V, Negative-QTOF	splash10-0006-0000093000-7f8b75b36a8f7aa451c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 40V, Negative-QTOF	splash10-0a4i-0040669000-1af9dfd254294736ecbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 10V, Positive-QTOF	splash10-0a4i-0000009000-e154c0abcfa7e4d701f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosmetin 7-neohesperidoside 20V, Positive-QTOF	splash10-0a4i-0000039000-2a86bd239ffa885ef7c7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14310763

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699541

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 Diosmetin 7-neohesperidoside (HMDB0039856)

MOL for HMDB0039856 (Diosmetin 7-neohesperidoside)

3D MOL for HMDB0039856 (Diosmetin 7-neohesperidoside)

3D SDF for HMDB0039856 (Diosmetin 7-neohesperidoside)

3D-SDF for HMDB0039856 (Diosmetin 7-neohesperidoside)

PDB for HMDB0039856 (Diosmetin 7-neohesperidoside)

3D PDB for HMDB0039856 (Diosmetin 7-neohesperidoside)

SMILES for HMDB0039856 (Diosmetin 7-neohesperidoside)

INCHI for HMDB0039856 (Diosmetin 7-neohesperidoside)

Structure for HMDB0039856 (Diosmetin 7-neohesperidoside)

3D Structure for HMDB0039856 (Diosmetin 7-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra