Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:46 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030099

Secondary Accession Numbers

HMDB30099

Metabolite Identification

Common Name

Delphinidin 3-(3''-p-coumaroylglucoside)

Description

Delphinidin 3-(3''-p-coumaroylglucoside) 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. Delphinidin 3-(3''-p-coumaroylglucoside) has been detected, but not quantified in, mung beans (Vigna radiata). This could make delphinidin 3-(3''-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Delphinidin 3-(3''-p-coumaroylglucoside).

Structure

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

  Mrv0541 02241221412D          

 44 48  0  0  0  0            999 V2000
   -4.5037   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -1.5989    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -4.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -4.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3603   -5.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0748   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -5.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -5.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -5.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -9.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -9.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -6.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -6.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -6.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -9.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 24 32  1  6  0  0  0
 29 33  1  0  0  0  0
 42 31  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 20  1  1  0  0  0
M  CHG  1   2   1
M  END

HMDB0030099
     RDKit          3D
Delphinidin 3-(3''-p-coumaroylglucoside)
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.3110    0.0483   -2.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.1360   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6985   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.7897   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    1.3263    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.8150   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.3241   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131    2.3525    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986    2.8479    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    1.8689    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.3681    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.3201   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8638   -1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4276   -0.0024   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0011    0.9057   -1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9936   -0.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8987   -0.3771    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.5351   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -1.3961   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.5514   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -2.3994   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -3.1537   -3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -2.5163   -3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8681   -1.7639   -3.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -1.8523   -4.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.9065   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -0.8042   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.0024   -0.8191 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2025    0.1720   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    1.1130    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.4073    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    2.3343    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.6133    3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.9592    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    3.8830    4.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    2.6850    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    3.3151    2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    1.7751    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.7009    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.6026    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -2.6634    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.3989    2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -2.3161   -0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9578   -3.0729   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    1.0462   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.4263    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    1.8098   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.7078   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    2.3394    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    1.8794    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.9999    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.8130   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.5113    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.4391   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.6382   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.9703   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.2081   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -3.1810   -4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -2.5457   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5928   -0.3259   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.9690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.1413    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    4.1028    4.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424    3.9834    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    1.5659    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -3.6024    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -3.4291    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -2.9444    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -1.5946    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.6756   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -2.5381   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 11  5  1  0
 43 13  1  0
 29 18  1  0
 38 30  1  0
 27 20  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  6
 14 53  1  1
 15 54  1  0
 16 55  1  6
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 38 65  1  0
 40 66  1  6
 41 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  1
 44 71  1  0
M  CHG  1  28   1
M  END

  Mrv0541 02241221412D          

 44 48  0  0  0  0            999 V2000
   -4.5037   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -1.5989    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -4.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -4.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3603   -5.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0748   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -5.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -5.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -5.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -9.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -9.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -6.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -6.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -6.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -9.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 24 32  1  6  0  0  0
 29 33  1  0  0  0  0
 42 31  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 20  1  1  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0030099

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1

> <INCHI_KEY>
NZVJDUGETACNKD-XMIMKILASA-O

> <FORMULA>
C30H27O14

> <MOLECULAR_WEIGHT>
611.527

> <EXACT_MASS>
611.140080572

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.73139054502324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.5162999999999993

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.290539543948171

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.36620642442843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.663451669096027

> <JCHEM_POLAR_SURFACE_AREA>
239.96999999999997

> <JCHEM_REFRACTIVITY>
159.78700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030099
     RDKit          3D
Delphinidin 3-(3''-p-coumaroylglucoside)
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.3110    0.0483   -2.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.1360   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6985   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.7897   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    1.3263    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.8150   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.3241   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131    2.3525    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986    2.8479    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    1.8689    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.3681    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.3201   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8638   -1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4276   -0.0024   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0011    0.9057   -1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9936   -0.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8987   -0.3771    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.5351   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -1.3961   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.5514   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -2.3994   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -3.1537   -3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -2.5163   -3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8681   -1.7639   -3.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -1.8523   -4.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.9065   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -0.8042   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.0024   -0.8191 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2025    0.1720   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    1.1130    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.4073    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    2.3343    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.6133    3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.9592    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    3.8830    4.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    2.6850    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    3.3151    2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    1.7751    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.7009    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.6026    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -2.6634    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.3989    2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -2.3161   -0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9578   -3.0729   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    1.0462   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.4263    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    1.8098   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.7078   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    2.3394    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    1.8794    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.9999    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.8130   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.5113    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.4391   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.6382   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.9703   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.2081   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -3.1810   -4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -2.5457   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5928   -0.3259   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.9690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.1413    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    4.1028    4.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424    3.9834    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    1.5659    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -3.6024    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -3.4291    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -2.9444    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -1.5946    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.6756   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -2.5381   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 11  5  1  0
 43 13  1  0
 29 18  1  0
 38 30  1  0
 27 20  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  6
 14 53  1  1
 15 54  1  0
 16 55  1  6
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 38 65  1  0
 40 66  1  6
 41 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  1
 44 71  1  0
M  CHG  1  28   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.407  -3.755   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.073  -2.985   0.000  0.00  0.00           O+1
HETATM    3  C   UNK     0      -5.740  -3.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.740  -5.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.073  -6.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.407  -5.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.741  -6.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.074  -5.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.074  -3.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.741  -2.985   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.406  -2.985   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.739  -2.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.739  -1.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.072  -0.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.406  -1.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.072  -3.755   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.405  -3.755   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.405  -0.675   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.072   0.865   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.406  -6.065   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.741  -7.605   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.408  -2.985   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.406  -7.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.072  -8.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.072  -9.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.406 -10.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.740  -9.915   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.740  -8.375   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.073 -10.685   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.406 -12.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.739 -10.685   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.739  -7.605   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.407  -9.915   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.262 -14.535   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.596 -15.305   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.596 -16.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.262 -17.615   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.929 -16.845   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.929 -15.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.405 -14.535   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.405 -12.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.739 -12.225   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.072 -12.995   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.930 -17.615   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    8    6   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9    1                                                       
CONECT   11    3   15   16                                                  
CONECT   12   13   16   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   11   14                                                       
CONECT   16   11   12                                                       
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20    4   23                                                       
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   24   28   20                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   23   27                                                       
CONECT   29   27   33                                                       
CONECT   30   26                                                            
CONECT   31   25   42                                                       
CONECT   32   24                                                            
CONECT   33   29                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   31   41   43                                                  
CONECT   43   42                                                            
CONECT   44   36                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0030099
HETATM    1  O1  UNL     1       3.311   0.048  -2.839  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.691   0.136  -1.646  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.006   0.699  -1.294  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.399   0.790  -0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.667   1.326   0.386  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.641   1.815  -0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.849   2.324  -0.013  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.113   2.352   1.341  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.299   2.848   1.832  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.156   1.869   2.214  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.961   1.368   1.741  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.817  -0.320  -0.678  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.548  -0.864  -1.001  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.428  -0.002  -0.469  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.001   0.906  -1.437  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.715  -0.994  -0.197  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.899  -0.377   0.084  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.071  -0.535  -0.562  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.246  -1.396  -1.652  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.449  -1.551  -2.307  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.609  -2.399  -3.376  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.578  -3.154  -3.869  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.834  -2.516  -3.993  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.868  -1.764  -3.503  1.00  0.00           C  
HETATM   25  O7  UNL     1      -8.127  -1.852  -4.100  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.743  -0.906  -2.436  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.496  -0.804  -1.829  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.349  -0.002  -0.819  1.00  0.00           O1+
HETATM   29  C21 UNL     1      -4.203   0.172  -0.164  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.245   1.113   0.937  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.184   1.407   1.720  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.253   2.334   2.789  1.00  0.00           C  
HETATM   33  O9  UNL     1      -2.143   2.613   3.574  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.452   2.959   3.035  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.553   3.883   4.087  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.558   2.685   2.257  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.770   3.315   2.505  1.00  0.00           O  
HETATM   38  C27 UNL     1      -5.445   1.775   1.227  1.00  0.00           C  
HETATM   39  O12 UNL     1      -0.282  -1.701   0.934  1.00  0.00           O  
HETATM   40  C28 UNL     1       0.716  -2.603   0.627  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.654  -2.663   1.815  1.00  0.00           C  
HETATM   42  O13 UNL     1       2.217  -1.399   2.078  1.00  0.00           O  
HETATM   43  C30 UNL     1       1.447  -2.316  -0.640  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.958  -3.073  -1.702  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.674   1.046  -2.061  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.697   0.426   0.719  1.00  0.00           H  
HETATM   47  H3  UNL     1       7.472   1.810  -1.513  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.612   2.708  -0.684  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.138   2.339   1.998  1.00  0.00           H  
HETATM   50  H6  UNL     1       8.339   1.879   3.296  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.244   1.000   2.493  1.00  0.00           H  
HETATM   52  H8  UNL     1       1.473  -0.813  -2.109  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.738   0.511   0.442  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.042   0.439  -2.308  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.769  -1.638  -1.078  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.417  -1.970  -2.010  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.633  -3.208  -3.563  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.963  -3.181  -4.833  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.811  -2.546  -3.765  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.593  -0.326  -2.078  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.220   0.969   1.600  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.288   2.141   3.368  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.773   4.103   4.669  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.842   3.983   3.266  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.314   1.566   0.623  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.243  -3.602   0.550  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.445  -3.429   1.680  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.113  -2.944   2.741  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.111  -1.595   2.470  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.508  -2.676  -0.490  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.969  -2.538  -2.534  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    6   11
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   11   50
CONECT   11   51
CONECT   12   13
CONECT   13   14   43   52
CONECT   14   15   16   53
CONECT   15   54
CONECT   16   17   39   55
CONECT   17   18
CONECT   18   19   19   29
CONECT   19   20   56
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   58
CONECT   24   25   26
CONECT   25   59
CONECT   26   27   27   60
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   38
CONECT   31   32   61
CONECT   32   33   34   34
CONECT   33   62
CONECT   34   35   36
CONECT   35   63
CONECT   36   37   38   38
CONECT   37   64
CONECT   38   65
CONECT   39   40
CONECT   40   41   43   66
CONECT   41   42   67   68
CONECT   42   69
CONECT   43   44   70
CONECT   44   71
END

HMDB0030099
     RDKit          3D
Delphinidin 3-(3''-p-coumaroylglucoside)
 71 75  0  0  0  0  0  0  0  0999 V2000
    3.3110    0.0483   -2.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.1360   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6985   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.7897   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    1.3263    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.8150   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.3241   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131    2.3525    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986    2.8479    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    1.8689    2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.3681    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.3201   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.8638   -1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4276   -0.0024   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0011    0.9057   -1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9936   -0.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8987   -0.3771    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.5351   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -1.3961   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.5514   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -2.3994   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -3.1537   -3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -2.5163   -3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8681   -1.7639   -3.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1267   -1.8523   -4.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.9065   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964   -0.8042   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.0024   -0.8191 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2025    0.1720   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    1.1130    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.4073    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    2.3343    2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.6133    3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.9592    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    3.8830    4.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    2.6850    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7696    3.3151    2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    1.7751    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.7009    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.6026    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -2.6634    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.3989    2.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -2.3161   -0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9578   -3.0729   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    1.0462   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.4263    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    1.8098   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    2.7078   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    2.3394    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    1.8794    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.9999    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.8130   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.5113    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.4391   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.6382   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.9703   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.2081   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -3.1810   -4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -2.5457   -3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5928   -0.3259   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    0.9690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.1413    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    4.1028    4.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424    3.9834    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    1.5659    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -3.6024    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -3.4291    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -2.9444    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -1.5946    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.6756   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -2.5381   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 11  5  1  0
 43 13  1  0
 29 18  1  0
 38 30  1  0
 27 20  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  6
 14 53  1  1
 15 54  1  0
 16 55  1  6
 19 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 37 64  1  0
 38 65  1  0
 40 66  1  6
 41 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  1
 44 71  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Delphinidin 3-(3-coumaroylglucoside)	HMDB

Chemical Formula

C₃₀H₂₇O₁₄

Average Molecular Weight

611.527

Monoisotopic Molecular Weight

611.140080572

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

717816-13-2

SMILES

OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1

InChI Key

NZVJDUGETACNKD-XMIMKILASA-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
7-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
Styrene
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030099)
Cell membrane (HMDB: HMDB0030099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030099)

Source

Endogenous

Endogenous (HMDB: HMDB0030099)

Plant

Plant (HMDB: HMDB0030099)
Fabaceae (HMDB: HMDB0030099)

Exogenous

Food

Food (HMDB: HMDB0030099)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Exogenous (HMDB: HMDB0030099)

Process

Not Available

Role

Not Available

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	0.095 g/L	ALOGPS
logP	2.64	ALOGPS
logP	3.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	239.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.79 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.724	30932474
DeepCCS	[M-H]-	228.828	30932474
DeepCCS	[M-2H]-	262.361	30932474
DeepCCS	[M+Na]+	236.434	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	234.6	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.3	32859911
AllCCS	[M-H]-	229.5	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-(3''-p-coumaroylglucoside)	OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O	8998.5	Standard polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside)	OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O	5627.9	Standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside)	OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O	6055.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5803.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5885.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C=C12	5829.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	5826.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5702.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	5867.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5918.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	5844.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5599.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5656.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5660.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5577.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5489.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	5560.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5475.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C=C12	5625.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5640.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C=C12	5638.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	5613.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5616.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5621.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5626.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	5609.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	5524.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5513.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5526.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)C=C1O	5526.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #27	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	5648.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5701.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5681.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5579.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5491.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5670.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5646.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5678.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5608.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5648.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5443.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5476.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5522.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5415.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5378.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5463.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5420.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5478.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5395.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5343.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5412.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5379.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5542.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5560.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5552.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5452.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5445.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5464.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5343.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5293.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5503.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5498.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5313.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5396.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5327.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5514.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5384.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5330.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5406.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5336.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5389.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5340.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	5386.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5493.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5369.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5393.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	5371.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	5327.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5312.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5313.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)C=C1O	5320.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5483.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C=C12	5480.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5496.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5464.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5444.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5455.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	5436.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	5386.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5454.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5408.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5361.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #57	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5445.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5399.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5435.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5507.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5354.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #61	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)C=C1O	5385.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5366.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #63	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5537.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5385.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5323.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5507.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5222.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5297.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5225.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5215.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5247.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5380.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5416.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5392.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5256.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5233.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5301.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5190.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5261.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5315.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5244.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5230.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #24	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5266.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #25	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5402.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5437.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5415.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5320.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5329.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5356.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5279.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5343.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5298.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5257.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5313.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5338.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #36	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5386.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #37	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5352.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #38	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5266.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #39	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5333.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5313.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5286.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #41	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	5476.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5318.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	5342.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5217.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5183.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5334.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5229.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5231.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5229.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C	5370.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5195.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5233.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5209.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5397.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5271.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5237.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5288.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5237.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5257.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5234.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5238.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5281.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5247.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5274.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5252.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5266.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5243.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5297.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5254.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	5268.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	5237.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5217.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	5215.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #71	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5263.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #72	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5254.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #73	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5232.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #74	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5247.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #75	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5224.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #76	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5272.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #77	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5217.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #78	C[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)C=C1O	5217.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #79	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	5226.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5282.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #80	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5375.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #81	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5338.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #82	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5294.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #83	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5269.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #84	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5320.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #85	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5291.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #86	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5328.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #87	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5303.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #88	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5280.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #89	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	5327.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H]1O	5242.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #90	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5339.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),4TMS,isomer #91	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C)C=C1	5265.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	6076.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	6087.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C=C12	6049.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	6058.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5992.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	6114.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	6133.4	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	6084.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	6060.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	6106.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	6100.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	6028.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5976.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	6001.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5954.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C=C12	6053.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	6084.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	6072.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O	6038.8	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	6088.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O[C@H](CO)[C@H]2O)C=C1	6077.2	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6061.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6056.9	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6001.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=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](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O)C=C1O	5967.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	6018.1	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5987.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1	6099.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O)C=C1	6144.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	6123.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	6043.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	5972.5	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O	6127.0	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@@H]1O	6120.6	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	6136.3	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	6041.7	Semi standard non polar	33892256
Delphinidin 3-(3''-p-coumaroylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	6082.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9233330000-c8a9e0e7bfa285cc84ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9230203000-a124817cc3d774369619	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-03di-0000009000-929b7df4476bd9dc6c9a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0gb9-1000009000-f03e5b642cec91a864cf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-0w2d-6913004000-52fa08e2de5250d2a41b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-03di-0000009000-92fa5916e823ff5e694a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-03di-2000009000-4cf530bc2cede171c5b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-0596-9410000000-64dea62d60c6e51483be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-03dl-0112097000-4a492d4692ea3ad0acb8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0zfs-0519230000-ba8f291186627c24ab0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-(3''-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-016r-3920020000-927f8c841e73726c160f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB001754

KNApSAcK ID

C00020411

Chemspider ID

30776811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750957

PDB ID

Not Available

ChEBI ID

168917

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

(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .

Showing metabocard for Delphinidin 3-(3''-p-coumaroylglucoside) (HMDB0030099)

MOL for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

3D MOL for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

3D SDF for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

3D-SDF for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

PDB for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

3D PDB for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

SMILES for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

INCHI for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

Structure for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

3D Structure for HMDB0030099 (Delphinidin 3-(3''-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra