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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:39 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041754

Secondary Accession Numbers

HMDB41754

Metabolite Identification

Common Name

Isopeonidin 3-sambubioside

Description

Isopeonidin 3-sambubioside 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-sambubioside is a polyphenol metabolite detected in biological fluids. Isopeonidin 3-sambubioside 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          

 42 46  0  0  1  0            999 V2000
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6331    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  CHG  1  41   1
M  END

HMDB0041754
     RDKit          3D
Isopeonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3511   -6.1785    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -5.1578    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.9332    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -3.6584    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.4470   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.4633    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1569   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.0982   -0.7870 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2226    1.2026   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    1.4206   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    2.6143   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    2.7921   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    3.6171   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    3.4137   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    4.3755   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.1983   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    1.9762   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.7687   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.5693   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.4301   -0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8066    2.1243   -1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    3.3408   -1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2617    4.3470   -2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    3.9360   -3.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.1041   -0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5765    4.2874   -0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    2.2975    0.4579 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1431    2.0464    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.0103    0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3766    0.0308    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.9495    0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889   -2.1068    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -2.7494    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -3.2115    2.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1949   -4.0969    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.9507    2.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6301   -1.1814    3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.2293    1.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2092   -2.1611    0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.7286    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.9600    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -3.3072    2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -6.7400    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -6.8866    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -5.8378    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -4.3872    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -2.2454   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    0.6752   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9091    2.0867   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    4.5363   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    5.2480   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    2.7274   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    2.3305    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    3.8059   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    4.5710   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    5.2958   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.3728   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    2.4343   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    4.6740   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    2.8861    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.8916    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.7569   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.6120   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.6570    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -2.0514    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -3.7100    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -4.8978    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -2.2323    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.3880    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.4000    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.4279   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.9912    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -4.2016    3.2507 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  6 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 29 20  1  0
 38 31  1  0
 16  9  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  6
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 31 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   8   1
M  END


  Mrv0541 02271201312D          

 42 46  0  0  1  0            999 V2000
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6331    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
HMDB0041754

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
NZLZAGYUNATZMP-UVSNCIQKSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.62117716318761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.0255000000000005

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.584657449541346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399037007095548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
147.19060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041754
     RDKit          3D
Isopeonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3511   -6.1785    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -5.1578    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.9332    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -3.6584    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.4470   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.4633    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1569   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.0982   -0.7870 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2226    1.2026   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    1.4206   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    2.6143   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    2.7921   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    3.6171   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    3.4137   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    4.3755   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.1983   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    1.9762   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.7687   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.5693   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.4301   -0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8066    2.1243   -1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    3.3408   -1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2617    4.3470   -2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    3.9360   -3.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.1041   -0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5765    4.2874   -0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    2.2975    0.4579 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1431    2.0464    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.0103    0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3766    0.0308    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.9495    0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889   -2.1068    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -2.7494    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -3.2115    2.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1949   -4.0969    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.9507    2.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6301   -1.1814    3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.2293    1.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2092   -2.1611    0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.7286    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.9600    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -3.3072    2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -6.7400    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -6.8866    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -5.8378    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -4.3872    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -2.2454   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    0.6752   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9091    2.0867   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    4.5363   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    5.2480   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    2.7274   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    2.3305    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    3.8059   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    4.5710   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    5.2958   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.3728   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    2.4343   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    4.6740   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    2.8861    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.8916    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.7569   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.6120   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.6570    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -2.0514    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -3.7100    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -4.8978    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -2.2323    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.3880    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.4000    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.4279   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.9912    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -4.2016    3.2507 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  6 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 29 20  1  0
 38 31  1  0
 16  9  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  6
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 31 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  0
 42 73  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       3.048   3.153   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.715   3.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.715   5.463   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.048   6.233   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.381   6.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.953   5.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.953   3.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.381   3.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.286   3.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.286   1.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.953   0.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.953  -0.697   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.286  -1.467   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.286  -3.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.620  -3.777   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.620  -5.317   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.953  -3.777   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.953  -5.317   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.381  -3.007   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.715  -3.777   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.381  -1.467   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.715  -0.697   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.048  -1.467   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.048  -3.007   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.382  -3.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.716  -3.007   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.049  -3.777   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.716  -1.467   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.049  -0.697   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.382  -0.697   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.382   0.843   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.620   0.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.954   1.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.287   0.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.287  -0.697   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.621   1.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.621   3.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.955   3.923   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.287   3.923   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.954   3.153   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.620   3.923   0.000  0.00  0.00           O+1
HETATM   42  C   UNK     0       3.048   7.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   42                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   41                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40    9                                                       
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0041754
HETATM    1  C1  UNL     1      -3.351  -6.178   1.910  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.426  -5.158   2.163  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.405  -3.933   1.530  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.352  -3.658   0.574  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.341  -2.447  -0.059  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.375  -1.463   0.245  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.585  -0.157  -0.381  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.856   0.098  -0.787  1.00  0.00           O1+
HETATM    9  C7  UNL     1      -4.223   1.203  -1.347  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.523   1.421  -1.745  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.892   2.614  -2.346  1.00  0.00           C  
HETATM   12  O3  UNL     1      -7.229   2.792  -2.735  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.970   3.617  -2.561  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.656   3.414  -2.166  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.693   4.376  -2.354  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.308   2.198  -1.562  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.003   1.976  -1.165  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.611   0.769  -0.560  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.305   0.569  -0.193  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.748   1.430  -0.195  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.807   2.124  -1.496  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.433   3.341  -1.203  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.262   4.347  -2.308  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.808   3.936  -3.515  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.876   3.104  -0.864  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.577   4.287  -0.693  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.898   2.298   0.458  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.143   2.046   0.919  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.118   1.010   0.068  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.377   0.031   0.956  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.224  -0.949   0.397  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.489  -2.107   0.241  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.233  -2.749   1.420  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.490  -3.212   2.147  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.195  -4.097   1.366  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.270  -1.951   2.450  1.00  0.00           C  
HETATM   37  O13 UNL     1       3.630  -1.181   3.386  1.00  0.00           O  
HETATM   38  C25 UNL     1       4.478  -1.229   1.133  1.00  0.00           C  
HETATM   39  O14 UNL     1       5.209  -2.161   0.337  1.00  0.00           O  
HETATM   40  C26 UNL     1      -1.420  -1.729   1.199  1.00  0.00           C  
HETATM   41  C27 UNL     1      -1.457  -2.960   1.825  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.544  -3.307   2.802  1.00  0.00           O  
HETATM   43  H1  UNL     1      -2.986  -6.740   1.004  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.289  -6.887   2.765  1.00  0.00           H  
HETATM   45  H3  UNL     1      -4.372  -5.838   1.726  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.119  -4.387   0.304  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.109  -2.245  -0.824  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.284   0.675  -1.600  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.909   2.087  -2.589  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.298   4.536  -3.032  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.961   5.248  -2.790  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.269   2.727  -1.301  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.453   2.330   0.432  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.967   3.806  -0.282  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.173   4.571  -2.417  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.752   5.296  -1.999  1.00  0.00           H  
HETATM   57  H15 UNL     1       1.350   4.373  -4.274  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.312   2.434  -1.631  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.753   4.674  -1.585  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.258   2.886   1.146  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.645   2.892   0.967  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.635   0.757  -0.946  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.491  -0.612  -0.641  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.633  -3.657   1.211  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.717  -2.051   2.154  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.148  -3.710   3.065  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.496  -4.898   1.881  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.268  -2.232   2.832  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.204  -0.388   3.626  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.174  -0.400   1.280  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.702  -2.428  -0.459  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.689  -0.991   1.434  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.583  -4.202   3.251  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   40
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   48
CONECT   11   12   13   13
CONECT   12   49
CONECT   13   14   50
CONECT   14   15   16   16
CONECT   15   51
CONECT   16   17
CONECT   17   18   18   52
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   25   54
CONECT   23   24   55   56
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   31
CONECT   31   32   38   63
CONECT   32   33
CONECT   33   34   64   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   71
CONECT   40   41   41   72
CONECT   41   42
CONECT   42   73
END

HMDB0041754
     RDKit          3D
Isopeonidin 3-sambubioside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3511   -6.1785    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -5.1578    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -3.9332    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -3.6584    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.4470   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.4633    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -0.1569   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.0982   -0.7870 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2226    1.2026   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    1.4206   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    2.6143   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    2.7921   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    3.6171   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    3.4137   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    4.3755   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.1983   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    1.9762   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.7687   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.5693   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.4301   -0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8066    2.1243   -1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    3.3408   -1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2617    4.3470   -2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    3.9360   -3.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.1041   -0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5765    4.2874   -0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    2.2975    0.4579 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1431    2.0464    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.0103    0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3766    0.0308    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.9495    0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889   -2.1068    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -2.7494    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -3.2115    2.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1949   -4.0969    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.9507    2.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6301   -1.1814    3.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.2293    1.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2092   -2.1611    0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.7286    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.9600    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -3.3072    2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -6.7400    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -6.8866    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -5.8378    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -4.3872    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -2.2454   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    0.6752   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9091    2.0867   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    4.5363   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    5.2480   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    2.7274   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    2.3305    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    3.8059   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    4.5710   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    5.2958   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.3728   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    2.4343   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    4.6740   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    2.8861    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    2.8916    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.7569   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.6120   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.6570    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -2.0514    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -3.7100    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -4.8978    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -2.2323    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.3880    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.4000    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.4279   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.9912    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -4.2016    3.2507 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  6 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 29 20  1  0
 38 31  1  0
 16  9  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 17 52  1  0
 20 53  1  1
 22 54  1  1
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  6
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 31 63  1  6
 33 64  1  0
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  CHG  1   8   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isopeonidin 3-O-sambubioside	HMDB

Chemical Formula

C₂₇H₃₁O₁₅

Average Molecular Weight

595.526

Monoisotopic Molecular Weight

595.166295322

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

InChI Key

NZLZAGYUNATZMP-UVSNCIQKSA-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
3'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041754)
Cytoplasm (HMDB: HMDB0041754)

Source

Exogenous

Food

Food (HMDB: HMDB0041754)

Endogenous

Plant

Plant (HMDB: HMDB0041754)

Not Available

Nutrient (HMDB: HMDB0041754)

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	0.94 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	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	147.19 m³·mol⁻¹	ChemAxon
Polarizability	57.62 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]+	220.997	30932474
DeepCCS	[M-H]-	219.274	30932474
DeepCCS	[M-2H]-	253.307	30932474
DeepCCS	[M+Na]+	227.224	30932474
AllCCS	[M+H]+	231.5	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.7	32859911
AllCCS	[M+Na]+	233.1	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	228.2	32859911
AllCCS	[M+HCOO]-	230.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-sambubioside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5631.6	Standard polar	33892256
Isopeonidin 3-sambubioside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5217.6	Standard non polar	33892256
Isopeonidin 3-sambubioside	COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5475.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-sambubioside,1TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	5131.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5083.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5092.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5092.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	5104.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	5092.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	5092.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5102.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5119.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4970.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4912.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4935.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4905.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4937.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4915.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4921.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4886.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4892.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4898.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4911.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4962.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4883.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4896.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4876.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4888.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4906.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4881.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4893.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4915.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4917.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4926.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4970.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4930.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4882.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4888.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4901.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4895.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4908.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4923.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4957.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4952.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4986.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4957.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4972.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4914.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4799.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4747.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4809.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4764.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4777.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4825.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4793.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4844.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4809.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4823.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4796.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4798.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4816.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4782.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #22	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4801.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #23	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4810.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4777.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4796.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4829.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #27	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4832.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #28	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4813.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4740.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4779.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4749.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4719.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4756.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4716.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4738.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4736.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4704.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4752.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4706.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4727.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4763.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #40	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4778.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #41	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4803.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #42	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4766.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #43	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4782.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #44	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4766.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #45	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4731.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #46	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4747.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #47	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4788.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #48	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4801.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #49	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4760.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4821.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4717.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4722.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4726.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4692.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4715.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4705.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4717.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4678.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4701.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #59	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4761.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4775.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #60	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4725.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #61	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4750.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #62	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4755.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #63	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4767.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #64	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4737.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4706.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4718.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4684.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4708.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4710.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4792.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4672.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4695.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #72	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4753.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #73	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4758.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #74	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4732.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4752.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4736.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4746.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4728.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4736.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4782.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,3TMS,isomer #80	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4795.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4715.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4730.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4715.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4739.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4759.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4682.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4669.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4612.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4598.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4597.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4565.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4587.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4594.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4594.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4577.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #108	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4644.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #109	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4634.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4687.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #110	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4630.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #111	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4650.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4604.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4583.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4595.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4608.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4597.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4590.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4589.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4581.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4671.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4569.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #121	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4645.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4625.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4623.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4637.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4618.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[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-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4684.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4648.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4665.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4673.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4640.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4658.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4689.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4662.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4687.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4677.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4673.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4646.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4687.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4648.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4666.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4648.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4668.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4631.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4648.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4647.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4656.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4623.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4639.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4674.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4669.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4654.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #37	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4723.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #38	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4738.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #39	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4697.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4686.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #40	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4725.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #41	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4709.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #42	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4667.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #43	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4694.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #44	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4729.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #45	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4729.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #46	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4711.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #47	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4703.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #48	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4664.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #49	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4660.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #50	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4699.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #51	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4701.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #52	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4683.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #53	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	4695.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #54	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4691.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #55	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4675.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #56	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	4723.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4630.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4605.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4637.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4673.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4607.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4626.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4653.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4650.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4620.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4637.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4626.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4594.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4607.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4640.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4697.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4636.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4624.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4628.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4631.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4597.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4615.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4603.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4571.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4585.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4617.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4671.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4615.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4599.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #82	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4685.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #83	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4646.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #84	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4676.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #85	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4682.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #86	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4680.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #87	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4666.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #88	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4652.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #89	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4642.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	4707.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #90	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4631.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,4TMS,isomer #91	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	4686.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	4603.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4617.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4595.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4607.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	4618.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4585.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	4605.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	4614.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5339.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5310.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5294.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5283.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5309.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5299.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,1TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5295.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5306.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5326.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5377.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5309.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5324.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5299.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5327.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5314.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5304.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5307.7	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5285.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5292.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5308.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5356.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5298.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #21	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5292.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5308.0	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5288.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #24	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5307.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #25	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5302.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #26	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5304.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5343.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	5323.9	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #29	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5332.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5352.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #30	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5320.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5329.4	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	5313.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #33	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5317.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5322.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5304.8	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5356.1	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5337.6	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5330.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5367.5	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5352.3	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,2TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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	5342.2	Semi standard non polar	33892256
Isopeonidin 3-sambubioside,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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1O	5327.6	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-sambubioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-5210290000-e3e9de62f248cebd6c56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-sambubioside GC-MS (1 TMS) - 70eV, Positive	splash10-0fka-6310049000-087108a873a7758b5d44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-sambubioside GC-MS ("Isopeonidin 3-sambubioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside 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-sambubioside GC-MS (TMS_2_14) - 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-sambubioside 10V, Positive-QTOF	splash10-0udj-0069520000-8d0dacb272d9d7afac67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-sambubioside 20V, Positive-QTOF	splash10-0udi-0149100000-5ae8021a5514e420b45a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-sambubioside 40V, Positive-QTOF	splash10-0uk9-1987000000-0bfe026bbaed7bdcde32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-sambubioside 10V, Positive-QTOF	splash10-0i01-0003900000-e70de580754c2c7caee9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-sambubioside 20V, Positive-QTOF	splash10-0udj-0209710000-1eac70f886c04283b615	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-sambubioside 40V, Positive-QTOF	splash10-0ika-2494110000-e1c90fdf77ba270fafb2	2021-09-23	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

Not Available

FooDB ID

FDB029924

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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-sambubioside (HMDB0041754)

MOL for HMDB0041754 (Isopeonidin 3-sambubioside)

3D MOL for HMDB0041754 (Isopeonidin 3-sambubioside)

3D SDF for HMDB0041754 (Isopeonidin 3-sambubioside)

3D-SDF for HMDB0041754 (Isopeonidin 3-sambubioside)

PDB for HMDB0041754 (Isopeonidin 3-sambubioside)

3D PDB for HMDB0041754 (Isopeonidin 3-sambubioside)

SMILES for HMDB0041754 (Isopeonidin 3-sambubioside)

INCHI for HMDB0041754 (Isopeonidin 3-sambubioside)

Structure for HMDB0041754 (Isopeonidin 3-sambubioside)

3D Structure for HMDB0041754 (Isopeonidin 3-sambubioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra