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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:11 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038086

Secondary Accession Numbers

HMDB38086

Metabolite Identification

Common Name

Pelargonidin 3-rhamnoside 5-glucoside

Description

Pelargonidin 3-rhamnoside 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonidin 3-rhamnoside 5-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make pelargonidin 3-rhamnoside 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pelargonidin 3-rhamnoside 5-glucoside.

Structure

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

  Mrv0541 05061310132D          

 41 45  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    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
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    3.5724   -1.2375    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    1.2375    0.0000 C   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  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 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  2  0  0  0  0
 39 16  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  1  38   1
M  END

HMDB0038086
     RDKit          3D
Pelargonidin 3-rhamnoside 5-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.9302   -2.6385    3.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.1882    2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8799    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7640    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    0.5815    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.4611    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.0230   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.9064   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.5005   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.1965   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.4221   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.5688   -2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.1501   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -3.5393   -3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -4.2622   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -2.3529   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -2.3701   -2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.3005   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027   -0.1846   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.9638    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -2.1727    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    2.4122   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    3.7036   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    4.6815   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    4.1163   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.2032   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    3.5701   -0.6062 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8989    2.7479   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    3.3168    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    4.6692    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    5.2741    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    4.6091    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610    5.2220    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    3.2855    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.6681    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -1.5480    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.3884   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -2.3237    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.4176    2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -3.1530    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -4.0528    2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8179    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.1818    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -3.3710    3.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.2008    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.1442    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0301   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.2108   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -1.6174   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.4900   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -4.0007   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.9060   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -3.3394   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -2.4766   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.7001    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246   -0.4181   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.2248    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.2289    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    2.1238   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    5.2310   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    5.1240   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.2498   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    6.3302    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    5.6651    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.7332    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.6324    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.8804   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -2.4229   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -2.9661    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.8444    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.7226    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -3.8838    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 28  6  1  0
 35 29  1  0
 26  8  1  0
 20 11  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  7 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  CHG  1  27   1
M  END

  Mrv0541 05061310132D          

 41 45  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -0.4125    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
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    3.5724   -1.2375    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    1.2375    0.0000 C   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  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 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  2  0  0  0  0
 39 16  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
HMDB0038086

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1

> <INCHI_KEY>
MIRNSFCHJINZJP-UHFFFAOYSA-O

> <FORMULA>
C27H31O14

> <MOLECULAR_WEIGHT>
579.5266

> <EXACT_MASS>
579.1713807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.991466259022395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.9063000000000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369903127633656

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660004416264481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
144.8773

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038086
     RDKit          3D
Pelargonidin 3-rhamnoside 5-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.9302   -2.6385    3.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.1882    2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8799    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7640    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    0.5815    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.4611    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.0230   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.9064   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.5005   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.1965   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.4221   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.5688   -2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.1501   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -3.5393   -3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -4.2622   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -2.3529   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -2.3701   -2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.3005   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027   -0.1846   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.9638    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -2.1727    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    2.4122   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    3.7036   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    4.6815   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    4.1163   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.2032   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    3.5701   -0.6062 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8989    2.7479   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    3.3168    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    4.6692    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    5.2741    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    4.6091    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610    5.2220    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    3.2855    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.6681    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -1.5480    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.3884   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -2.3237    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.4176    2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -3.1530    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -4.0528    2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8179    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.1818    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -3.3710    3.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.2008    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.1442    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0301   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.2108   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -1.6174   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.4900   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -4.0007   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.9060   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -3.3394   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -2.4766   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.7001    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246   -0.4181   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.2248    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.2289    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    2.1238   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    5.2310   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    5.1240   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.2498   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    6.3302    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    5.6651    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.7332    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.6324    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.8804   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -2.4229   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -2.9661    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.8444    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.7226    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -3.8838    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 28  6  1  0
 35 29  1  0
 26  8  1  0
 20 11  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  7 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  CHG  1  27   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   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       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   15                                                       
CONECT    7   13   16                                                       
CONECT    8   14   17                                                       
CONECT    9   18   28                                                       
CONECT   10    1   19   37                                                  
CONECT   11    2    3   25                                                  
CONECT   12    4    5   29                                                  
CONECT   13    6    7   30                                                  
CONECT   14    8   15   16                                                  
CONECT   15    6   14   38                                                  
CONECT   16    7   14   39                                                  
CONECT   17    8   25   40                                                  
CONECT   18    9   20   41                                                  
CONECT   19   10   21   31                                                  
CONECT   20   18   22   32                                                  
CONECT   21   19   23   33                                                  
CONECT   22   20   24   34                                                  
CONECT   23   21   26   35                                                  
CONECT   24   22   27   36                                                  
CONECT   25   11   17   38                                                  
CONECT   26   23   37   40                                                  
CONECT   27   24   39   41                                                  
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   10   26                                                       
CONECT   38   15   25                                                       
CONECT   39   16   27                                                       
CONECT   40   17   26                                                       
CONECT   41   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0038086
HETATM    1  C1  UNL     1       0.930  -2.639   3.067  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.353  -2.188   2.972  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.494  -0.880   2.513  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.221  -0.764   1.147  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.389   0.582   0.820  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.554   1.461   0.224  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.274   1.023  -0.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.588   1.906  -0.776  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.869   1.501  -1.179  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.181   0.196  -0.925  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.374  -0.422  -1.232  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.144  -1.569  -2.016  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.285  -2.150  -2.489  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.887  -3.539  -3.009  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.344  -4.262  -1.929  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.377  -2.353  -1.503  1.00  0.00           C  
HETATM   17  O6  UNL     1      -6.596  -2.370  -2.218  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.488  -1.301  -0.452  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.103  -0.185  -1.034  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.088  -0.964   0.019  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.497  -2.173   0.410  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.704   2.412  -1.785  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.260   3.704  -1.981  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.052   4.682  -2.589  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.990   4.116  -1.585  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.155   3.203  -0.979  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.025   3.570  -0.606  1.00  0.00           O1+
HETATM   28  C18 UNL     1       1.899   2.748  -0.011  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.189   3.317   0.348  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.431   4.669   0.053  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.624   5.274   0.362  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.659   4.609   0.977  1.00  0.00           C  
HETATM   33  O11 UNL     1       6.861   5.222   1.287  1.00  0.00           O  
HETATM   34  C23 UNL     1       5.441   3.286   1.273  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.222   2.668   0.957  1.00  0.00           C  
HETATM   36  C25 UNL     1       3.230  -1.548   0.322  1.00  0.00           C  
HETATM   37  O12 UNL     1       2.603  -2.388  -0.565  1.00  0.00           O  
HETATM   38  C26 UNL     1       4.109  -2.324   1.279  1.00  0.00           C  
HETATM   39  O13 UNL     1       4.764  -1.418   2.101  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.195  -3.153   2.160  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.890  -4.053   2.934  1.00  0.00           O  
HETATM   42  H1  UNL     1       0.212  -1.818   3.230  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.658  -3.182   2.124  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.760  -3.371   3.884  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.778  -2.201   4.002  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.238  -1.144   0.879  1.00  0.00           H  
HETATM   47  H6  UNL     1      -0.067   0.030  -0.017  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.105   0.211  -1.731  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.680  -1.617  -3.397  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.137  -3.490  -3.795  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.836  -4.001  -3.361  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.000  -4.906  -1.563  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.326  -3.339  -0.991  1.00  0.00           H  
HETATM   54  H13 UNL     1      -7.366  -2.477  -1.637  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.104  -1.700   0.397  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.525  -0.418  -1.903  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.078  -0.225   0.829  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.607  -2.229   1.393  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.686   2.124  -2.100  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.639   5.231  -1.945  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.629   5.124  -1.733  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.645   5.250  -0.435  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.793   6.330   0.124  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.940   5.665   2.202  1.00  0.00           H  
HETATM   65  H24 UNL     1       6.234   2.733   1.756  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.135   1.632   1.222  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.915  -0.880  -0.252  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.008  -2.423  -1.458  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.830  -2.966   0.737  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.875  -1.844   2.985  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.524  -3.723   1.488  1.00  0.00           H  
HETATM   72  H31 UNL     1       4.858  -3.884   2.870  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7    7   28
CONECT    7    8   47
CONECT    8    9    9   26
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   48
CONECT   12   13
CONECT   13   14   16   49
CONECT   14   15   50   51
CONECT   15   52
CONECT   16   17   18   53
CONECT   17   54
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21   57
CONECT   21   58
CONECT   22   23   23   59
CONECT   23   24   25
CONECT   24   60
CONECT   25   26   26   61
CONECT   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   34
CONECT   33   64
CONECT   34   35   35   65
CONECT   35   66
CONECT   36   37   38   67
CONECT   37   68
CONECT   38   39   40   69
CONECT   39   70
CONECT   40   41   71
CONECT   41   72
END

HMDB0038086
     RDKit          3D
Pelargonidin 3-rhamnoside 5-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.9302   -2.6385    3.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.1882    2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8799    2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7640    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    0.5815    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.4611    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.0230   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.9064   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.5005   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.1965   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.4221   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.5688   -2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.1501   -2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -3.5393   -3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -4.2622   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -2.3529   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -2.3701   -2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.3005   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027   -0.1846   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.9638    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -2.1727    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    2.4122   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    3.7036   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    4.6815   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    4.1163   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    3.2032   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    3.5701   -0.6062 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.8989    2.7479   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    3.3168    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    4.6692    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    5.2741    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    4.6091    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610    5.2220    1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    3.2855    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.6681    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -1.5480    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -2.3884   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -2.3237    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.4176    2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -3.1530    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -4.0528    2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8179    3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.1818    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -3.3710    3.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.2008    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.1442    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0301   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.2108   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -1.6174   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.4900   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -4.0007   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.9060   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -3.3394   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -2.4766   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.7001    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246   -0.4181   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.2248    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.2289    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    2.1238   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    5.2310   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    5.1240   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.2498   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    6.3302    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    5.6651    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.7332    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.6324    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.8804   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -2.4229   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -2.9661    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.8444    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.7226    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -3.8838    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 28  6  1  0
 35 29  1  0
 26  8  1  0
 20 11  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  7 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  CHG  1  27   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pelargonidin 3-rhamnoside-5-glucoside	HMDB
Pelargonidin 5-glucoside 3-rhamnoside	HMDB

Chemical Formula

C₂₇H₃₁O₁₄

Average Molecular Weight

579.5266

Monoisotopic Molecular Weight

579.1713807

IUPAC Name

7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

Traditional Name

7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

CAS Registry Number

53925-32-9

SMILES

CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1

InChI Key

MIRNSFCHJINZJP-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038086)
Cytoplasm (HMDB: HMDB0038086)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038086)

Source

Exogenous

Exogenous (HMDB: HMDB0038086)

Food

Food (HMDB: HMDB0038086)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038086)
Fabaceae (HMDB: HMDB0038086)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038086)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-0.91	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.88 m³·mol⁻¹	ChemAxon
Polarizability	55.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.426	30932474
DeepCCS	[M-H]-	223.044	30932474
DeepCCS	[M-2H]-	256.283	30932474
DeepCCS	[M+Na]+	232.25	30932474
AllCCS	[M+H]+	229.4	32859911
AllCCS	[M+H-H2O]+	228.0	32859911
AllCCS	[M+NH4]+	230.7	32859911
AllCCS	[M+Na]+	231.0	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	227.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-rhamnoside 5-glucoside	CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5841.5	Standard polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside	CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5303.2	Standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside	CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5543.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5311.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5232.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5260.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5251.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5266.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5290.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5269.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5255.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5263.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5144.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #10	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5102.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #11	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5135.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #12	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5142.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #13	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5119.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #14	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5087.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #15	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5110.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #16	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5123.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #17	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5131.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #18	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5146.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #19	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5130.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5160.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #20	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5102.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #21	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5125.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #22	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5146.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #23	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5115.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #24	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5110.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #25	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5075.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #26	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5107.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #27	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5153.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #28	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5147.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #29	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5112.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5122.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #30	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5136.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #31	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	5153.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #32	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	5116.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #33	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	5154.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #34	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5140.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #35	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5134.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #36	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5120.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5167.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5159.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5166.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5125.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5170.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5120.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4952.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #10	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4980.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #11	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4962.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #12	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4916.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #13	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4966.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #14	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4959.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #15	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4924.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #16	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4917.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #17	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4870.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #18	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4925.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #19	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4978.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4915.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #20	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4974.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #21	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4920.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #22	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4975.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #23	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4975.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #24	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4920.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #25	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4983.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #26	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4952.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #27	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4960.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #28	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4931.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #29	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4956.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4972.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #30	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5023.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #31	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5001.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #32	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4991.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #33	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4942.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #34	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4984.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #35	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4983.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #36	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4958.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #37	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4949.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #38	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4901.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #39	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4950.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4958.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #40	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5021.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #41	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5007.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #42	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4956.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #43	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4999.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #44	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4992.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #45	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4936.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #46	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4992.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #47	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4955.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #48	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4952.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #49	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4931.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4940.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #50	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5003.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #51	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4968.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #52	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4960.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #53	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4912.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #54	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4957.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #55	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4999.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #56	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4987.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #57	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4939.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #58	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4982.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #59	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	5010.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4888.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #60	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4951.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #61	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	5005.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #62	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4985.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #63	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4979.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #64	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4951.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #65	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	5010.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #66	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4997.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #67	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4948.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #68	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4992.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #69	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4958.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4942.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #70	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4898.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #71	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4956.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #72	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4940.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #73	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4939.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #74	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4914.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #75	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	5022.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #76	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4960.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #77	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	5015.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #78	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4994.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #79	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4987.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4929.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #80	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4960.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #81	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5005.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #82	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5001.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #83	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4963.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #84	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4979.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,3TMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4954.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4810.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #10	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4717.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #100	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4809.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #101	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4790.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #102	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4846.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #103	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4790.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #104	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4853.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #105	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4824.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #106	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4828.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #107	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4812.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #108	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4835.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #109	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4842.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #11	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4791.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #110	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4821.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #111	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4853.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #112	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4843.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #113	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4786.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #114	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4852.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #115	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4824.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #116	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4834.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #117	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4816.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #118	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4782.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #119	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4793.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #12	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4859.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #120	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4771.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #121	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4815.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #122	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4838.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #123	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4851.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #124	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4830.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #125	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4869.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #126	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4870.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #13	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4850.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #14	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4789.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #15	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4854.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #16	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4821.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #17	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4751.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #18	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4829.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #19	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4786.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4872.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #20	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4790.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #21	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4771.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #22	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4838.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #23	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4807.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #24	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4800.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #25	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4742.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #26	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4809.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #27	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4835.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #28	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4824.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #29	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4771.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4835.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #30	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4830.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #31	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4844.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #32	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4773.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #33	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4853.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #34	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4817.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #35	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4822.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #36	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4801.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #37	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4831.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #38	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4821.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #39	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4766.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4828.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #40	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4829.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #41	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4781.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #42	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4719.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #43	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4785.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #44	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4765.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #45	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4776.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #46	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4750.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #47	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4848.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #48	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4780.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #49	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4856.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4766.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #50	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4822.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #51	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4831.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #52	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4808.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #53	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4823.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #54	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4835.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #55	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4809.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #56	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4837.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #57	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4913.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #58	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4840.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #59	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4845.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4831.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #60	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4787.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #61	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4840.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #62	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4884.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #63	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4895.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #64	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4839.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #65	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4892.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #66	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4852.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #67	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4792.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #68	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4855.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #69	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4825.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	4837.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #70	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4832.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #71	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4821.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #72	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4863.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #73	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4861.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #74	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4806.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #75	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4861.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #76	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4809.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #77	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4746.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #78	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4815.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #79	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4780.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4785.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #80	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4789.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #81	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4774.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #82	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4874.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #83	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4811.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #84	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4877.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #85	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4845.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #86	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4855.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #87	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4844.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #88	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4815.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #89	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4825.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4787.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #90	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4810.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #91	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4832.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #92	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	4870.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #93	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4857.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #94	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4809.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #95	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4858.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #96	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	4823.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #97	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	4766.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #98	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	4831.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,4TMS,isomer #99	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4801.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5510.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5447.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5501.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5488.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5493.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5476.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5491.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5491.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,1TBDMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5505.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #1	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5550.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #10	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5518.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #11	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5531.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #12	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5549.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #13	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5510.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #14	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5497.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #15	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5525.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #16	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5512.1	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #17	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5537.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #18	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5555.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #19	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5524.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #2	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5570.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #20	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5505.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #21	CC1OC(OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5538.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #22	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5540.5	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #23	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5536.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #24	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5501.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #25	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5482.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #26	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5517.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #27	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5553.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #28	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5531.0	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #29	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5508.3	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #3	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5545.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #30	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5541.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #31	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5552.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #32	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5539.2	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #33	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5570.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #34	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5537.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #35	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5544.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #36	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5529.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #4	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5566.9	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #5	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	5592.8	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #6	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5564.4	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #7	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5546.6	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #8	CC1OC(OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5582.7	Semi standard non polar	33892256
Pelargonidin 3-rhamnoside 5-glucoside,2TBDMS,isomer #9	CC1OC(OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	5513.1	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 - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir0-8500290000-39e277657bc6104cc3c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0ff9-9500047000-024efbf1fcc76651b52d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS ("Pelargonidin 3-rhamnoside 5-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 10V, Positive-QTOF	splash10-001i-1200090000-726d296abc2bdfa49185	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 20V, Positive-QTOF	splash10-056s-1600090000-fd0cd518b953f0c67d99	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 40V, Positive-QTOF	splash10-01p2-8900000000-58e4b35499a990a28588	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 10V, Negative-QTOF	splash10-004i-3400090000-e5c5877cef3bfe1b8f93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 20V, Negative-QTOF	splash10-004i-7900060000-0f5172783ae863e21226	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 40V, Negative-QTOF	splash10-0abc-9100000000-66d69e853d9830cc4aec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 10V, Positive-QTOF	splash10-02p0-0140930000-703b37944fd272da3d6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 20V, Positive-QTOF	splash10-00xr-0193860000-059303d0918a2ed4f77f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-rhamnoside 5-glucoside 40V, Positive-QTOF	splash10-0ab9-9531400000-0fa16b7f8b63c1ca6a12	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017300

KNApSAcK ID

C00006641

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74976917

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pelargonidin 3-rhamnoside 5-glucoside (HMDB0038086)

MOL for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

3D MOL for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

3D SDF for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

3D-SDF for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

PDB for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

3D PDB for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

SMILES for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

INCHI for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

Structure for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

3D Structure for HMDB0038086 (Pelargonidin 3-rhamnoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra