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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:35 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041753

Secondary Accession Numbers

HMDB41753

Metabolite Identification

Common Name

Isopeonidin 3-rutinoside

Description

Isopeonidin 3-rutinoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Isopeonidin 3-rutinoside is a polyphenol metabolite detected in biological fluids. Isopeonidin 3-rutinoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02271201312D          

 43 47  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7853    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 40  1  6  0  0  0
  2  1  1  1  0  0  0
 15 41  1  6  0  0  0
  7  6  1  1  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   1
M  END

HMDB0041753
     RDKit          3D
Isopeonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.8177    6.1629    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    5.1915    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    3.8620    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    3.3703    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.0200    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.1265    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -0.2843   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -1.0161   -0.2980 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3354   -2.2676   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.9526   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -4.2844   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -4.9750   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -4.9918   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -4.3197   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -4.9389   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.9810   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.2864   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.9328   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.2495   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.6268   -1.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2062   -0.3870   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.7139   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3392   -0.0665    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.3277    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.2571    1.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2611    1.2141    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.8699    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5590    1.8731    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.4971    0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4389   -1.4966    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -0.7799    2.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0796    0.2212    3.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8032    2.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6676   -0.7222    3.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.2837   -1.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8288   -1.3256   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.8542   -2.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9076    1.7596   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.2460   -2.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5180   -3.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.6505    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    2.9670    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    3.4753    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    7.1544    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    6.2437    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    6.0237    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    4.0372    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7081   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -2.4492   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6624   -4.5499   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -6.0395   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -5.9387   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.8196   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.6935   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.8287   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.9962    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.4967    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.7949    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.8692   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    2.5121    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    2.5393   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    1.3548    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.4935    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.6354   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837   -1.7813    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    0.1367    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8027    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -1.4083    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.0041   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -2.0922   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.3873   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.5152   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.0803   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.2001   -4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    0.9549    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183    2.8325    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  7  1  0
 39 20  1  0
 16  9  1  0
 33 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 20 54  1  6
 22 55  1  6
 23 56  1  0
 23 57  1  0
 25 58  1  1
 27 59  1  6
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   8   1
M  END


  Mrv0541 02271201312D          

 43 47  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7853    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 40  1  6  0  0  0
  2  1  1  1  0  0  0
 15 41  1  6  0  0  0
  7  6  1  1  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
HMDB0041753

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1

> <INCHI_KEY>
CLKYQBTVJZYKOK-HUJUZFAXSA-O

> <FORMULA>
C28H33O15

> <MOLECULAR_WEIGHT>
609.5526

> <EXACT_MASS>
609.181945386

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84351542157478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.6123999999999983

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.584654228171502

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039422873525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999999

> <JCHEM_REFRACTIVITY>
151.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041753
     RDKit          3D
Isopeonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.8177    6.1629    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    5.1915    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    3.8620    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    3.3703    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.0200    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.1265    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -0.2843   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -1.0161   -0.2980 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3354   -2.2676   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.9526   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -4.2844   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -4.9750   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -4.9918   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -4.3197   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -4.9389   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.9810   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.2864   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.9328   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.2495   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.6268   -1.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2062   -0.3870   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.7139   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3392   -0.0665    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.3277    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.2571    1.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2611    1.2141    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.8699    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5590    1.8731    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.4971    0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4389   -1.4966    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -0.7799    2.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0796    0.2212    3.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8032    2.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6676   -0.7222    3.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.2837   -1.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8288   -1.3256   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.8542   -2.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9076    1.7596   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.2460   -2.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5180   -3.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.6505    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    2.9670    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    3.4753    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    7.1544    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    6.2437    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    6.0237    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    4.0372    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7081   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -2.4492   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6624   -4.5499   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -6.0395   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -5.9387   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.8196   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.6935   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.8287   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.9962    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.4967    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.7949    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.8692   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    2.5121    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    2.5393   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    1.3548    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.4935    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.6354   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837   -1.7813    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    0.1367    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8027    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -1.4083    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.0041   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -2.0922   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.3873   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.5152   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.0803   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.2001   -4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    0.9549    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183    2.8325    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  7  1  0
 39 20  1  0
 16  9  1  0
 33 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 20 54  1  6
 22 55  1  6
 23 56  1  0
 23 57  1  0
 25 58  1  1
 27 59  1  6
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       2.476   0.253   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.476  -1.287   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.142  -2.057   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.142  -3.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.192  -4.367   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.192  -5.907   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.525  -6.677   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.859  -5.907   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.193  -6.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.526  -5.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.809  -2.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.809  -3.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.476  -4.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.476  -5.907   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.525  -8.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.859  -8.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.193  -8.217   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.526  -8.987   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.143  -4.367   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.859 -10.527   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.809   5.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.476   4.873   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.476   3.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.809   2.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.143   3.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.143   4.873   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.477   5.643   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.859  -1.287   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.859   0.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.193   1.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.193   2.563   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.526   3.333   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.859   3.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.525   2.563   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.525   1.023   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.192   0.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.142   1.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.142   2.563   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.192   3.333   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0       5.143  -1.287   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.192  -8.987   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.477   2.563   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.811   4.873   0.000  0.00  0.00           C+0
CONECT    1   37    2                                                       
CONECT    2    3   11    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8   15    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11    2   12   40                                                  
CONECT   12   11   13   19                                                  
CONECT   13    4   12   14                                                  
CONECT   14   13                                                            
CONECT   15    7   16   41                                                  
CONECT   16   15   17   20                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   43                                                       
CONECT   28   29                                                            
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   29   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37    1   36   38                                                  
CONECT   38   23   37   39                                                  
CONECT   39   34   38                                                       
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0041753
HETATM    1  C1  UNL     1      -3.818   6.163   1.151  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.809   5.192   1.101  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.651   3.862   0.746  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.417   3.370   0.393  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.250   2.020   0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.274   1.127   0.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.208  -0.284  -0.353  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.308  -1.016  -0.298  1.00  0.00           O1+
HETATM    9  C7  UNL     1      -5.335  -2.268  -0.600  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.551  -2.953  -0.509  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.586  -4.284  -0.829  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.801  -4.975  -0.739  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.480  -4.992  -1.240  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.295  -4.320  -1.327  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.117  -4.939  -1.732  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.230  -2.981  -1.012  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.050  -2.286  -1.093  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.071  -0.933  -0.756  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.908  -0.249  -0.838  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.625  -0.627  -1.218  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.206  -0.387  -0.126  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.531  -0.714  -0.336  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.339  -0.067   0.770  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.692  -0.328   0.648  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.452   0.257   1.652  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.261   1.214   1.118  1.00  0.00           O  
HETATM   27  C19 UNL     1       6.443   0.870   0.574  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.559   1.873   0.838  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.958  -0.497   0.923  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.439  -1.497   0.133  1.00  0.00           O  
HETATM   31  C22 UNL     1       6.614  -0.780   2.367  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.080   0.221   3.193  1.00  0.00           O  
HETATM   33  C23 UNL     1       5.103  -0.803   2.441  1.00  0.00           C  
HETATM   34  O11 UNL     1       4.668  -0.722   3.777  1.00  0.00           O  
HETATM   35  C24 UNL     1       2.000  -0.284  -1.693  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.829  -1.326  -2.610  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.099   0.854  -2.125  1.00  0.00           C  
HETATM   38  O13 UNL     1       0.908   1.760  -1.070  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.256   0.246  -2.409  1.00  0.00           C  
HETATM   40  O14 UNL     1      -0.221  -0.518  -3.573  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.528   1.651   0.373  1.00  0.00           C  
HETATM   42  C28 UNL     1      -5.693   2.967   0.725  1.00  0.00           C  
HETATM   43  O15 UNL     1      -6.948   3.475   1.086  1.00  0.00           O  
HETATM   44  H1  UNL     1      -4.333   7.154   0.973  1.00  0.00           H  
HETATM   45  H2  UNL     1      -3.474   6.244   2.225  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.982   6.024   0.459  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.558   4.037   0.393  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.258   1.708  -0.229  1.00  0.00           H  
HETATM   49  H6  UNL     1      -7.451  -2.449  -0.194  1.00  0.00           H  
HETATM   50  H7  UNL     1      -8.662  -4.550  -0.450  1.00  0.00           H  
HETATM   51  H8  UNL     1      -5.500  -6.040  -1.494  1.00  0.00           H  
HETATM   52  H9  UNL     1      -3.102  -5.939  -1.980  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.183  -2.820  -1.410  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.588  -1.694  -1.500  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.701  -1.829  -0.276  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.090   0.996   0.794  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.020  -0.497   1.744  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.706   0.795   2.308  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.315   0.869  -0.550  1.00  0.00           H  
HETATM   60  H17 UNL     1       7.231   2.512   1.684  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.724   2.539  -0.051  1.00  0.00           H  
HETATM   62  H19 UNL     1       8.508   1.355   1.017  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.058  -0.493   0.837  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.062  -1.635  -0.626  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.984  -1.781   2.627  1.00  0.00           H  
HETATM   66  H23 UNL     1       8.050   0.137   3.274  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.795  -1.803   2.074  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.179  -1.408   4.278  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.070  -0.004  -1.722  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.348  -2.092  -2.217  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.509   1.387  -3.009  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.535   2.515  -1.236  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.966   1.080  -2.560  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.518  -0.200  -4.181  1.00  0.00           H  
HETATM   75  H32 UNL     1      -6.377   0.955   0.363  1.00  0.00           H  
HETATM   76  H33 UNL     1      -7.718   2.833   1.076  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   41
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   49
CONECT   11   12   13   13
CONECT   12   50
CONECT   13   14   51
CONECT   14   15   16   16
CONECT   15   52
CONECT   16   17
CONECT   17   18   18   53
CONECT   18   19
CONECT   19   20
CONECT   20   21   39   54
CONECT   21   22
CONECT   22   23   35   55
CONECT   23   24   56   57
CONECT   24   25
CONECT   25   26   33   58
CONECT   26   27
CONECT   27   28   29   59
CONECT   28   60   61   62
CONECT   29   30   31   63
CONECT   30   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   73
CONECT   40   74
CONECT   41   42   42   75
CONECT   42   43
CONECT   43   76
END

HMDB0041753
     RDKit          3D
Isopeonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.8177    6.1629    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    5.1915    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    3.8620    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    3.3703    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.0200    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.1265    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -0.2843   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -1.0161   -0.2980 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3354   -2.2676   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.9526   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858   -4.2844   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -4.9750   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -4.9918   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -4.3197   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -4.9389   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.9810   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.2864   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.9328   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.2495   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.6268   -1.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2062   -0.3870   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.7139   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3392   -0.0665    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.3277    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.2571    1.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2611    1.2141    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.8699    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5590    1.8731    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.4971    0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4389   -1.4966    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -0.7799    2.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0796    0.2212    3.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8032    2.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6676   -0.7222    3.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.2837   -1.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8288   -1.3256   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.8542   -2.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9076    1.7596   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    0.2460   -2.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2208   -0.5180   -3.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.6505    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    2.9670    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    3.4753    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    7.1544    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    6.2437    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    6.0237    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    4.0372    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7081   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -2.4492   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6624   -4.5499   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004   -6.0395   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -5.9387   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.8196   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.6935   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.8287   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.9962    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.4967    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.7949    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.8692   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    2.5121    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    2.5393   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    1.3548    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.4935    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -1.6354   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837   -1.7813    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    0.1367    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8027    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -1.4083    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.0041   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -2.0922   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.3873   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.5152   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.0803   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.2001   -4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    0.9549    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183    2.8325    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  7  1  0
 39 20  1  0
 16  9  1  0
 33 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 17 53  1  0
 20 54  1  6
 22 55  1  6
 23 56  1  0
 23 57  1  0
 25 58  1  1
 27 59  1  6
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  1
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  1
 36 70  1  0
 37 71  1  6
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   8   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isopeonidin 3-O-rutinoside	HMDB

Chemical Formula

C₂₈H₃₃O₁₅

Average Molecular Weight

609.5526

Monoisotopic Molecular Weight

609.181945386

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1

InChI Key

CLKYQBTVJZYKOK-HUJUZFAXSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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: HMDB0041753)
Cytoplasm (HMDB: HMDB0041753)

Source

Exogenous

Food

Food (HMDB: HMDB0041753)

Endogenous

Plant

Plant (HMDB: HMDB0041753)

Not Available

Nutrient (HMDB: HMDB0041753)

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	0.74 g/L	ALOGPS
logP	0.79	ALOGPS
logP	-0.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.61 m³·mol⁻¹	ChemAxon
Polarizability	58.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.9	30932474
DeepCCS	[M-H]-	223.102	30932474
DeepCCS	[M-2H]-	257.134	30932474
DeepCCS	[M+Na]+	231.155	30932474
AllCCS	[M+H]+	234.5	32859911
AllCCS	[M+H-H2O]+	233.4	32859911
AllCCS	[M+NH4]+	235.6	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	228.6	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	233.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-rutinoside	COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	6799.6	Standard polar	33892256
Isopeonidin 3-rutinoside	COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	5212.9	Standard non polar	33892256
Isopeonidin 3-rutinoside	COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2	5501.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-rutinoside,1TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	5094.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5060.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5036.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5073.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	5073.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	5053.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	5068.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5077.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5089.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4970.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4909.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4883.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4899.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4912.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4883.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4907.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4859.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4870.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4898.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4889.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4966.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4854.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4880.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4891.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4902.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4912.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4881.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4903.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4912.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4923.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4908.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4961.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4919.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4867.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4877.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4893.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4899.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4912.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #36	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4938.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4931.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4959.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4974.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4936.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4965.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4896.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4809.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4790.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4795.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4763.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4785.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4813.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4835.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4830.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4799.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4828.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4832.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4807.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4800.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4761.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4798.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4833.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4796.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4829.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4820.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4834.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4809.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4758.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4774.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4733.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4760.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4751.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4714.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4744.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4713.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #36	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4739.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #37	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4736.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #38	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4700.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #39	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4729.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4808.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #40	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4800.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #41	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4766.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #42	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4727.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #43	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4763.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #44	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4794.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #45	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4757.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #46	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4791.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #47	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4770.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #48	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4792.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #49	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4759.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4811.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #50	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4727.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #51	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4760.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #52	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4718.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #53	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4677.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #54	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4710.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #55	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4737.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #56	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4704.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #57	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4662.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #58	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4697.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #59	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4785.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4779.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #60	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4744.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #61	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4782.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #62	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4743.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #63	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4766.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #64	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4731.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #65	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4757.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #66	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4755.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #67	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4712.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #68	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4746.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #69	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4738.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4801.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #70	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4697.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #71	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4730.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #72	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4776.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #73	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4795.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #74	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4763.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #75	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4764.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #76	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4756.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #77	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4770.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #78	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4736.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #79	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4754.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4791.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #80	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4806.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #81	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4732.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #82	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4742.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #83	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4725.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #84	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4754.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,3TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4757.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4717.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4682.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #100	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4636.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #101	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4609.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #102	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4645.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #103	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4604.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #104	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4635.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #105	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4606.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #106	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4617.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #107	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4587.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #108	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4688.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #109	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4694.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4709.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #110	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4672.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #111	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4678.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #112	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4664.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #113	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4630.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #114	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4655.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #115	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4664.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #116	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4668.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #117	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4644.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #118	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4636.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #119	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4646.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4727.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #120	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4619.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #121	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4705.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #122	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4665.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #123	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4667.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #124	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4691.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #125	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4665.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #126	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4644.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4693.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4654.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4681.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4724.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4684.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4713.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4722.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4688.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4722.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4703.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4677.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4701.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4698.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4661.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4686.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4701.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4671.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4634.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4716.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4659.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4700.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4662.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4689.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4694.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4702.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #36	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4678.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #37	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4766.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #38	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4719.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #39	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4672.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4719.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #40	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4712.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #41	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4744.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #42	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4697.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #43	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4739.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #44	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4720.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #45	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4735.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #46	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4707.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #47	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4738.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #48	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4693.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #49	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4737.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4692.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #50	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4690.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #51	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4701.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #52	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4676.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #53	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4725.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #54	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4738.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #55	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4714.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #56	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4746.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #57	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4645.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #58	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4666.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #59	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4663.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4706.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #60	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4630.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #61	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4654.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #62	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4697.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #63	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4648.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #64	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4604.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #65	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4634.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #66	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4670.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #67	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4625.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #68	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4658.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #69	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4655.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #70	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4663.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #71	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4635.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #72	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4669.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #73	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4625.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #74	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4581.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #75	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4611.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #76	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4650.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #77	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4607.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #78	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4637.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #79	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4631.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4725.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #80	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4644.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #81	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4612.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #82	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4723.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #83	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4675.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #84	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4720.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #85	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4672.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #86	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4683.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #87	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4656.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #88	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4691.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #89	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4702.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4722.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #90	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4673.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #91	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4704.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #92	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4664.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #93	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4638.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #94	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4608.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #95	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4630.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #96	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4669.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #97	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4625.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #98	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4659.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,4TMS,isomer #99	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4629.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5303.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5281.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5244.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5278.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5277.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5262.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5278.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5282.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,1TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5302.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5376.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5314.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5290.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5312.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5309.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5291.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5313.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5301.6	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5280.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5306.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5279.2	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5355.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5258.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5279.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5330.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5310.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5303.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5284.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5307.0	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5328.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5308.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5312.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5353.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5311.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #31	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5315.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #32	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5294.5	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5304.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #34	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5335.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #35	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5314.1	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #36	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5364.9	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5318.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5347.8	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5344.7	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5328.3	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5346.4	Semi standard non polar	33892256
Isopeonidin 3-rutinoside,2TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5333.4	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 - Isopeonidin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8230290000-44826849a5d41a64c56b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (1 TMS) - 70eV, Positive	splash10-03xr-7230019000-aa0afba0fbdacb76fcee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 10V, Positive-QTOF	splash10-0udi-0069111000-c56e0ca39d922bb0e40c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 20V, Positive-QTOF	splash10-0udi-0169000000-3c8ecf18bca96119ae7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 40V, Positive-QTOF	splash10-0fk9-1985000000-37311469413f4c5877ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 10V, Positive-QTOF	splash10-0udi-0009113000-f0370f030438bccdd19b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 20V, Positive-QTOF	splash10-0udi-0109211000-ba39c1f649761ca74eeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-rutinoside 40V, Positive-QTOF	splash10-0f7a-1595201000-83ae91d27a03c7f96024	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

752

FooDB ID

FDB029923

KNApSAcK ID

Not Available

Chemspider ID

30777638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102147949

PDB ID

Not Available

ChEBI ID

142263

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Isopeonidin 3-rutinoside (HMDB0041753)

MOL for HMDB0041753 (Isopeonidin 3-rutinoside)

3D MOL for HMDB0041753 (Isopeonidin 3-rutinoside)

3D SDF for HMDB0041753 (Isopeonidin 3-rutinoside)

3D-SDF for HMDB0041753 (Isopeonidin 3-rutinoside)

PDB for HMDB0041753 (Isopeonidin 3-rutinoside)

3D PDB for HMDB0041753 (Isopeonidin 3-rutinoside)

SMILES for HMDB0041753 (Isopeonidin 3-rutinoside)

INCHI for HMDB0041753 (Isopeonidin 3-rutinoside)

Structure for HMDB0041753 (Isopeonidin 3-rutinoside)

3D Structure for HMDB0041753 (Isopeonidin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra