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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:15 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038087

Secondary Accession Numbers

HMDB38087

Metabolite Identification

Common Name

3-Caffeoylpelargonidin 5-glucoside

Description

3-Caffeoylpelargonidin 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. 3-Caffeoylpelargonidin 5-glucoside has been detected, but not quantified in, root vegetables. This could make 3-caffeoylpelargonidin 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Caffeoylpelargonidin 5-glucoside.

Structure

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


  Mrv0541 02241209262D          

 43 47  0  0  0  0            999 V2000
    1.0710   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8561    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 41  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
M  CHG  1  24   1
M  END

HMDB0038087
     RDKit          3D
3-Caffeoylpelargonidin 5-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    1.8702    1.8368   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.9121   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    1.1497    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    0.1853    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.4087    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.6404    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    1.7970    3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.7374    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    0.9462    5.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.5096    4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -1.5896    4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -0.6633    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.4096   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.5481   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2408   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.3339   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0281   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.3637   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8023    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -0.3812    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -0.1551    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.8126    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    0.3195   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    0.2258    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.1043    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.7852    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.2204    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    1.5302    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.8283    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -0.1104   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -0.5116   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.5965   -4.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.8247   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.7374   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -1.0263   -3.4633 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.0753   -0.9422   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -1.2903   -3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.4452   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.7404   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.8860   -4.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1788   -5.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.7350   -5.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.4485   -4.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.2004    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -0.8201    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    2.5096    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    2.7823    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    1.8821    5.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132   -2.5281    4.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.6370    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.0790    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4268   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.1367    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    1.8234    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587    0.7988    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940    0.8918   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.6794    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    0.7147    3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.5115    3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0902    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.6551    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.1165    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.1355   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    0.2474   -4.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.1457   -4.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -1.3640   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.8542   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -3.1699   -5.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8529   -6.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -1.3291   -5.1835 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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 12  5  1  0
 36 14  1  0
 43 37  1  0
 34 16  1  0
 28 19  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 38 66  1  0
 39 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
M  CHG  1  35   1
M  END


  Mrv0541 02241209262D          

 43 47  0  0  0  0            999 V2000
    1.0710   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8561    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 41  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
M  CHG  1  24   1
M  END
> <DATABASE_ID>
HMDB0038087

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1

> <INCHI_KEY>
KYTVPWHUQGWZRC-UHFFFAOYSA-O

> <FORMULA>
C30H27O13

> <MOLECULAR_WEIGHT>
595.5276

> <EXACT_MASS>
595.14516595

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09696052337791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.1548999999999996

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.286662452246793

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.635992704265711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387677

> <JCHEM_POLAR_SURFACE_AREA>
219.73999999999998

> <JCHEM_REFRACTIVITY>
157.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038087
     RDKit          3D
3-Caffeoylpelargonidin 5-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    1.8702    1.8368   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.9121   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    1.1497    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    0.1853    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.4087    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.6404    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    1.7970    3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.7374    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    0.9462    5.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.5096    4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -1.5896    4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -0.6633    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.4096   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.5481   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2408   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.3339   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0281   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.3637   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8023    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -0.3812    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -0.1551    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.8126    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    0.3195   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    0.2258    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.1043    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.7852    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.2204    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    1.5302    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.8283    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -0.1104   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -0.5116   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.5965   -4.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.8247   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.7374   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -1.0263   -3.4633 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.0753   -0.9422   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -1.2903   -3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.4452   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.7404   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.8860   -4.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1788   -5.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.7350   -5.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.4485   -4.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.2004    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -0.8201    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    2.5096    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    2.7823    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    1.8821    5.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132   -2.5281    4.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.6370    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.0790    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4268   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.1367    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    1.8234    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587    0.7988    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940    0.8918   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.6794    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    0.7147    3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.5115    3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0902    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.6551    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.1165    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.1355   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    0.2474   -4.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.1457   -4.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -1.3640   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.8542   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -3.1699   -5.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8529   -6.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -1.3291   -5.1835 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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 12  5  1  0
 36 14  1  0
 43 37  1  0
 34 16  1  0
 28 19  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 38 66  1  0
 39 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
M  CHG  1  35   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  O   UNK     0       1.999  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.334  -3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.669  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.334   1.155   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.669   1.925   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.003   1.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.335   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.670   1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.002   1.925   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.334  -5.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.999  -5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666  -3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.666  -5.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.000  -5.775   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.667  -3.465   0.000  0.00  0.00           O+1
HETATM   25  O   UNK     0      -6.003  -3.465   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.334   4.235   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.669   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.003   4.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.335   3.465   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.670   4.235   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.665   1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.999   1.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.666   1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.000   1.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.000   3.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.335   4.235   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.335   5.775   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.335   1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.667   1.925   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.667   3.465   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.002   4.235   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.003   5.775   0.000  0.00  0.00           O+0
CONECT    1    2   32                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   17   21                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
CONECT   23    2   18   24                                                  
CONECT   24    5   23                                                       
CONECT   25    7                                                            
CONECT   26   27                                                            
CONECT   27   11   26   28                                                  
CONECT   28   27   29   43                                                  
CONECT   29   13   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41                                                       
CONECT   41   37   40   42                                                  
CONECT   42   41                                                            
CONECT   43   28                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0038087
HETATM    1  O1  UNL     1       1.870   1.837  -0.901  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.405   0.912  -0.211  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.452   1.150   0.733  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.986   0.185   1.432  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.048   0.409   2.392  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.577   1.640   2.647  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.596   1.797   3.591  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.114   0.737   4.301  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.129   0.946   5.233  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.576  -0.510   4.041  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.077  -1.590   4.744  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.571  -0.663   3.109  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.925  -0.410  -0.406  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.906  -0.548  -1.350  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.358  -0.241  -0.889  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.425  -0.334  -1.757  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.714  -0.028  -1.377  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.886   0.364  -0.041  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.133   0.802   0.470  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.889  -0.381   0.615  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.094  -0.155   1.266  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.003   0.813   0.568  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.306   0.319  -0.713  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.871   0.226   2.724  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.853   1.104   3.099  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.495   0.785   2.946  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.604  -0.220   3.376  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.943   1.530   1.740  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.442   2.828   1.774  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.770  -0.110  -2.247  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.524  -0.512  -3.538  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.604  -0.596  -4.434  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.258  -0.825  -3.959  1.00  0.00           C  
HETATM   34  C23 UNL     1      -1.179  -0.737  -3.059  1.00  0.00           C  
HETATM   35  O12 UNL     1       0.021  -1.026  -3.463  1.00  0.00           O1+
HETATM   36  C24 UNL     1       1.075  -0.942  -2.642  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.369  -1.290  -3.203  1.00  0.00           C  
HETATM   38  C26 UNL     1       3.517  -1.445  -2.490  1.00  0.00           C  
HETATM   39  C27 UNL     1       4.756  -1.740  -3.116  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.838  -1.886  -4.472  1.00  0.00           C  
HETATM   41  O13 UNL     1       6.045  -2.179  -5.117  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.685  -1.735  -5.211  1.00  0.00           C  
HETATM   43  C30 UNL     1       2.494  -1.449  -4.596  1.00  0.00           C  
HETATM   44  H1  UNL     1       3.787   2.200   0.838  1.00  0.00           H  
HETATM   45  H2  UNL     1       3.611  -0.820   1.282  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.204   2.510   2.109  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.001   2.782   3.778  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.502   1.882   5.405  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.713  -2.528   4.577  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.140  -1.637   2.892  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.551   0.079   0.120  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.597   1.427  -0.317  1.00  0.00           H  
HETATM   53  H10 UNL     1      -6.621  -1.137   1.284  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.597   1.823   0.424  1.00  0.00           H  
HETATM   55  H12 UNL     1      -7.959   0.799   1.147  1.00  0.00           H  
HETATM   56  H13 UNL     1      -6.994   0.892  -1.436  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.952  -0.679   3.395  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.470   0.715   3.791  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.554   1.512   3.779  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.038  -1.090   3.148  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.839   1.655   1.986  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.627   3.117   2.698  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.759   0.135  -1.943  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.831   0.247  -4.981  1.00  0.00           H  
HETATM   65  H22 UNL     1      -2.032  -1.146  -4.961  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.529  -1.364  -1.415  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.630  -1.854  -2.503  1.00  0.00           H  
HETATM   68  H25 UNL     1       6.260  -3.170  -5.237  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.777  -1.853  -6.285  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.585  -1.329  -5.183  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   12
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   50
CONECT   13   14
CONECT   14   15   15   36
CONECT   15   16   51
CONECT   16   17   17   34
CONECT   17   18   30
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   62
CONECT   30   31   31   63
CONECT   31   32   33
CONECT   32   64
CONECT   33   34   34   65
CONECT   34   35
CONECT   35   36   36
CONECT   36   37
CONECT   37   38   38   43
CONECT   38   39   66
CONECT   39   40   40   67
CONECT   40   41   42
CONECT   41   68
CONECT   42   43   43   69
CONECT   43   70
END

HMDB0038087
     RDKit          3D
3-Caffeoylpelargonidin 5-glucoside
 70 74  0  0  0  0  0  0  0  0999 V2000
    1.8702    1.8368   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.9121   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    1.1497    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    0.1853    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.4087    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.6404    2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    1.7970    3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.7374    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    0.9462    5.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.5096    4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -1.5896    4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -0.6633    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.4096   -0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.5481   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2408   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.3339   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0281   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.3637   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8023    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -0.3812    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942   -0.1551    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.8126    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    0.3195   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    0.2258    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.1043    3.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.7852    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.2204    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    1.5302    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.8283    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -0.1104   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -0.5116   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.5965   -4.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.8247   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.7374   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -1.0263   -3.4633 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.0753   -0.9422   -2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -1.2903   -3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.4452   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.7404   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.8860   -4.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1788   -5.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.7350   -5.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.4485   -4.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.2004    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -0.8201    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    2.5096    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009    2.7823    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    1.8821    5.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132   -2.5281    4.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.6370    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.0790    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4268   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -1.1367    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    1.8234    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587    0.7988    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940    0.8918   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.6794    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    0.7147    3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545    1.5115    3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.0902    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.6551    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.1165    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.1355   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    0.2474   -4.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.1457   -4.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -1.3640   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.8542   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -3.1699   -5.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8529   -6.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -1.3291   -5.1835 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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 12  5  1  0
 36 14  1  0
 43 37  1  0
 34 16  1  0
 28 19  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 38 66  1  0
 39 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
M  CHG  1  35   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₇O₁₃

Average Molecular Weight

595.5276

Monoisotopic Molecular Weight

595.14516595

IUPAC Name

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

Traditional Name

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

CAS Registry Number

100595-03-7

SMILES

OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1

InChI Key

KYTVPWHUQGWZRC-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038087)

Cellular substructure

Membrane (HMDB: HMDB0038087)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038087)

Source

Exogenous

Food

Food (HMDB: HMDB0038087)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038087)

Not Available

Nutrient (HMDB: HMDB0038087)

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	0.05 g/L	ALOGPS
logP	3.05	ALOGPS
logP	3.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.81 m³·mol⁻¹	ChemAxon
Polarizability	58.1 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]+	223.951	30932474
DeepCCS	[M-H]-	222.126	30932474
DeepCCS	[M-2H]-	255.366	30932474
DeepCCS	[M+Na]+	229.557	30932474
AllCCS	[M+H]+	234.1	32859911
AllCCS	[M+H-H2O]+	232.7	32859911
AllCCS	[M+NH4]+	235.3	32859911
AllCCS	[M+Na]+	235.6	32859911
AllCCS	[M-H]-	227.3	32859911
AllCCS	[M+Na-2H]-	229.0	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Caffeoylpelargonidin 5-glucoside	OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	7784.7	Standard polar	33892256
3-Caffeoylpelargonidin 5-glucoside	OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5528.7	Standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside	OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	6009.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	5774.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5844.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5858.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5850.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5824.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)OC(CO)C(O)C1O	5777.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C1O	5782.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C1O	5777.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	5648.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5633.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5670.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5661.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5697.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5642.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5612.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5649.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5681.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5672.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5628.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	5632.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5617.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5645.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5664.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5615.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5596.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5627.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C1O	5617.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)OC(CO)C(O)C1O[Si](C)(C)C	5624.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C1O[Si](C)(C)C	5600.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O	5647.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5658.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5638.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5627.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5629.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5627.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5596.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	5424.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5422.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5431.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5467.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5438.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5404.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5430.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5441.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5406.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5432.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5478.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O	5422.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5518.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5464.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5390.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5421.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5403.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5397.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5455.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5413.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5374.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5362.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5426.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5427.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5414.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5409.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5466.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5489.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5442.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5484.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #37	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5388.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #38	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5416.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5408.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5458.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5401.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5413.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5382.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5369.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #44	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5420.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5411.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5449.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5414.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #48	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5436.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5410.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5426.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5437.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5383.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5427.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5405.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5428.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5429.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5461.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5442.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O	5424.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5421.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5446.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O	5263.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5288.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5247.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5281.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5349.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5377.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5335.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5319.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5282.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5243.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5269.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5272.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5291.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5250.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5281.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5345.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5372.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5332.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5344.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5296.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5328.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5307.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5325.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5337.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5298.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5309.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5335.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5298.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5424.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	5293.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5240.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5247.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5295.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5266.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5258.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5264.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5317.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5313.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5255.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5313.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #46	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5254.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5262.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	5311.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #49	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5273.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5304.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5225.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5279.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #52	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5315.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	5254.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5315.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5333.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #56	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5287.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #57	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5243.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5250.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #59	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5260.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C=C23)C(O)C(O)C1O	5312.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5271.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5261.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #62	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5256.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5265.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5234.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	5261.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	5337.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5276.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5301.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5294.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O[Si](C)(C)C)C(O)C1O	5281.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	5326.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C)C1O	5239.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C	5268.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	6026.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	6079.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6092.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6078.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	6051.2	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)OC(CO)C(O)C1O	6047.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C1O	6050.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C1O	6050.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	6164.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	6141.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6196.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	6173.4	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	6193.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6140.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6122.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6144.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6194.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6176.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6152.5	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O	6124.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6137.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C=C(OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(C3=CC=C(O)C=C3)=[O+]C2=C1	6161.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	6175.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	6116.8	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	6104.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1	6124.6	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C(C)(C)C)C1O	6134.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	6138.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C1O[Si](C)(C)C(C)(C)C	6104.7	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C=C23)C(O)C(O)C1O	6141.3	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C=C23)C(O)C(O)C1O	6148.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6137.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6131.1	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6109.9	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	6135.0	Semi standard non polar	33892256
3-Caffeoylpelargonidin 5-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C=C1O	6118.4	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 - 3-Caffeoylpelargonidin 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-8700190000-e65f1edee1f25bc9f146	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0fek-8910207000-9d0fdbd9aa4048d065ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS ("3-Caffeoylpelargonidin 5-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 10V, Positive-QTOF	splash10-0002-0200092000-bfff6400455199ebbcdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 20V, Positive-QTOF	splash10-0udi-2750079000-4e350e73abe000d8f66e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 40V, Positive-QTOF	splash10-03dl-5910000000-ae6f85c38b830deb895d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 10V, Negative-QTOF	splash10-0006-1200091000-2b9ede951800630b70f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 20V, Negative-QTOF	splash10-0006-7900073000-d51dd04a31c71a2bc1a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 40V, Negative-QTOF	splash10-0006-9200000000-255138123466bf90475d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 10V, Positive-QTOF	splash10-01rb-0500980000-80bb8b4aee67bdc2be3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 20V, Positive-QTOF	splash10-014i-0201900000-0b09938fa5633989305c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Caffeoylpelargonidin 5-glucoside 40V, Positive-QTOF	splash10-01dr-3931510000-0a5f9b4bda73bcff7e25	2021-09-25	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

FDB017301

KNApSAcK ID

C00054687

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752292

PDB ID

Not Available

ChEBI ID

168661

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Caffeoylpelargonidin 5-glucoside (HMDB0038087)

MOL for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

3D MOL for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

3D SDF for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

3D-SDF for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

PDB for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

3D PDB for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

SMILES for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

INCHI for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

Structure for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

3D Structure for HMDB0038087 (3-Caffeoylpelargonidin 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra