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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:19 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038088

Secondary Accession Numbers

HMDB38088

Metabolite Identification

Common Name

3-Ferulylpelargonidin 5-glucoside

Description

3-Ferulylpelargonidin 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-Ferulylpelargonidin 5-glucoside has been detected, but not quantified in, root vegetables. This could make 3-ferulylpelargonidin 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ferulylpelargonidin 5-glucoside.

Structure

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

  Mrv0541 02241210122D          

 44 48  0  0  0  0            999 V2000
    0.7143   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8563    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 39  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  1  36   1
M  END

HMDB0038088
     RDKit          3D
3-Ferulylpelargonidin 5-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.3818   -0.9949    5.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -1.3827    4.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.2581    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.7591    2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.6186    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.0947    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.3216    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8390    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.2377    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.9124   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.3781   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    0.6839   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.1543   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.4233   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.7285   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.5548   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -1.1826    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.9143    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   -1.7222    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -2.0584   -0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.3881    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -4.0690    1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -3.9407    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -4.7041   -0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.9601    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -3.4155   -1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    0.9101   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.0952   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.5651   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.7727   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    2.3162   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    2.9352   -2.1906 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3664    2.5199   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    3.3692   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    4.6396   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    5.4849   -2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    5.1138   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    5.9287   -3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    3.8686   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    3.0034   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -0.9947    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -1.4983    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -1.6240    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733   -2.1276    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.3165    4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -1.3318    6.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    0.1199    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.4642    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.0291   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.2872    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.2304   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -1.4082   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -1.5552    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523   -0.6424    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191   -2.2981    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.9755   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -3.5675    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -4.2634    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -4.7130    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -5.5212    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -2.9490    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -4.3560   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.4292   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    3.2015   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    3.6793   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    4.9504   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    6.4630   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    6.5805   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.5158   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    2.0305   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -0.9002   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -1.8022   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -2.4153    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 33 11  1  0
 40 34  1  0
 31 13  1  0
 25 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1  32   1
M  END

  Mrv0541 02241210122D          

 44 48  0  0  0  0            999 V2000
    0.7143   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5730    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4293    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8563    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 39  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
HMDB0038088

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=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

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1

> <INCHI_KEY>
GZUZYVPUPAMAAX-UHFFFAOYSA-O

> <FORMULA>
C31H29O13

> <MOLECULAR_WEIGHT>
609.5542

> <EXACT_MASS>
609.160816014

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
59.831554757963694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1865999999999994

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.328282220924

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.636901654985301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387677

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999995

> <JCHEM_REFRACTIVITY>
162.2884

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038088
     RDKit          3D
3-Ferulylpelargonidin 5-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.3818   -0.9949    5.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -1.3827    4.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.2581    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.7591    2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.6186    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.0947    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.3216    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8390    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.2377    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.9124   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.3781   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    0.6839   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.1543   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.4233   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.7285   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.5548   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -1.1826    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.9143    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   -1.7222    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -2.0584   -0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.3881    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -4.0690    1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -3.9407    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -4.7041   -0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.9601    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -3.4155   -1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    0.9101   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.0952   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.5651   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.7727   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    2.3162   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    2.9352   -2.1906 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3664    2.5199   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    3.3692   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    4.6396   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    5.4849   -2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    5.1138   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    5.9287   -3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    3.8686   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    3.0034   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -0.9947    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -1.4983    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -1.6240    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733   -2.1276    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.3165    4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -1.3318    6.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    0.1199    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.4642    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.0291   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.2872    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.2304   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -1.4082   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -1.5552    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523   -0.6424    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191   -2.2981    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.9755   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -3.5675    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -4.2634    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -4.7130    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -5.5212    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -2.9490    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -4.3560   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.4292   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    3.2015   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    3.6793   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    4.9504   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    6.4630   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    6.5805   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.5158   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    2.0305   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -0.9002   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -1.8022   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -2.4153    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 33 11  1  0
 40 34  1  0
 31 13  1  0
 25 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1  32   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       1.333  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.001  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.155   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.000   1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   3.465   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.000   4.235   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.670   1.155   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.669   1.925   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.336   4.235   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002   3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.670   4.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.670   5.775   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.001   1.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.333   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.668   1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.000   1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.670   4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.670   1.155   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.337   1.155   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   1.925   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.337   4.235   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.000  -3.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.668  -2.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.333  -3.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.001  -2.695   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.333  -3.465   0.000  0.00  0.00           O+1
HETATM   37  C   UNK     0      -2.668  -2.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.000  -3.465   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  -2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.670  -3.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.333  -5.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.668  -5.775   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.000  -5.005   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   39                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   12   15   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    1   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   23   27                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   33   43                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35    2   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37    4   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    6   38   40                                                  
CONECT   40   39                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   32   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0038088
HETATM    1  C1  UNL     1       6.382  -0.995   5.104  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.285  -1.383   4.072  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.960  -1.258   2.736  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.737  -0.759   2.349  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.374  -0.619   1.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.088  -0.095   0.614  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.131   0.322   1.401  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.852   0.839   0.930  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.951   1.238   1.690  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.569   0.912  -0.434  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.411   1.378  -0.964  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.801   0.684  -0.770  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.956   1.154  -1.301  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.132   0.423  -1.073  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.108  -0.728  -0.331  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.245  -1.555  -0.061  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.833  -1.183   1.126  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.897  -1.914   1.494  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.164  -1.722   0.691  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.071  -2.058  -0.631  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.595  -3.388   1.701  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.808  -4.069   1.633  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.686  -3.941   0.655  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.379  -4.704  -0.314  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.776  -2.960   0.003  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.489  -3.416  -1.299  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.293   0.910  -1.617  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.287   2.095  -2.368  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.476   2.565  -2.907  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.103   2.773  -2.558  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.922   2.316  -2.029  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.791   2.935  -2.191  1.00  0.00           O1+
HETATM   33  C22 UNL     1       0.366   2.520  -1.694  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.517   3.369  -1.993  1.00  0.00           C  
HETATM   35  C24 UNL     1       1.309   4.640  -2.551  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.328   5.485  -2.893  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.638   5.114  -2.700  1.00  0.00           C  
HETATM   38  O12 UNL     1       4.712   5.929  -3.027  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.840   3.869  -2.153  1.00  0.00           C  
HETATM   40  C28 UNL     1       2.818   3.003  -1.802  1.00  0.00           C  
HETATM   41  C29 UNL     1       6.276  -0.995   0.063  1.00  0.00           C  
HETATM   42  C30 UNL     1       7.509  -1.498   0.401  1.00  0.00           C  
HETATM   43  C31 UNL     1       7.837  -1.624   1.742  1.00  0.00           C  
HETATM   44  O13 UNL     1       9.073  -2.128   2.136  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.358  -1.317   4.938  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.724  -1.332   6.092  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.419   0.120   5.105  1.00  0.00           H  
HETATM   48  H4  UNL     1       5.030  -0.464   3.136  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.872  -0.029  -0.458  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.276   0.287   2.469  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.817  -0.230  -0.194  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.956  -1.408  -0.889  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.184  -1.555   2.541  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.452  -0.642   0.833  1.00  0.00           H  
HETATM   55  H11 UNL     1      -8.019  -2.298   1.142  1.00  0.00           H  
HETATM   56  H12 UNL     1      -7.455  -2.975  -0.779  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.214  -3.567   2.741  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.173  -4.263   2.539  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.041  -4.713   1.182  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.686  -5.521   0.173  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.805  -2.949   0.567  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.126  -4.356  -1.202  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.231   0.429  -1.498  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.009   3.202  -2.312  1.00  0.00           H  
HETATM   65  H21 UNL     1      -3.119   3.679  -3.132  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.262   4.950  -2.709  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.127   6.463  -3.319  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.089   6.580  -2.344  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.857   3.516  -1.977  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.081   2.030  -1.388  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.026  -0.900  -1.008  1.00  0.00           H  
HETATM   72  H28 UNL     1       8.244  -1.802  -0.354  1.00  0.00           H  
HETATM   73  H29 UNL     1       9.766  -2.415   1.446  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7    7   49
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   51
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   52
CONECT   17   18
CONECT   18   19   21   53
CONECT   19   20   54   55
CONECT   20   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   25   59
CONECT   24   60
CONECT   25   26   61
CONECT   26   62
CONECT   27   28   28   63
CONECT   28   29   30
CONECT   29   64
CONECT   30   31   31   65
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   40
CONECT   35   36   66
CONECT   36   37   37   67
CONECT   37   38   39
CONECT   38   68
CONECT   39   40   40   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   43   43   72
CONECT   43   44
CONECT   44   73
END

HMDB0038088
     RDKit          3D
3-Ferulylpelargonidin 5-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.3818   -0.9949    5.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -1.3827    4.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.2581    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.7591    2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -0.6186    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.0947    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.3216    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.8390    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.2377    1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.9124   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.3781   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    0.6839   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.1543   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.4233   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.7285   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.5548   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -1.1826    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.9143    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   -1.7222    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -2.0584   -0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.3881    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -4.0690    1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -3.9407    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -4.7041   -0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.9601    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -3.4155   -1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    0.9101   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.0952   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    2.5651   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.7727   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    2.3162   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    2.9352   -2.1906 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.3664    2.5199   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    3.3692   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    4.6396   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    5.4849   -2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    5.1138   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    5.9287   -3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    3.8686   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    3.0034   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -0.9947    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -1.4983    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -1.6240    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733   -2.1276    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.3165    4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -1.3318    6.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    0.1199    5.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.4642    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.0291   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.2872    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.2304   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -1.4082   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -1.5552    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523   -0.6424    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191   -2.2981    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.9755   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -3.5675    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -4.2634    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -4.7130    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -5.5212    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -2.9490    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -4.3560   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.4292   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    3.2015   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    3.6793   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    4.9504   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    6.4630   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    6.5805   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.5158   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    2.0305   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -0.9002   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -1.8022   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -2.4153    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 33 11  1  0
 40 34  1  0
 31 13  1  0
 25 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉O₁₃

Average Molecular Weight

609.5542

Monoisotopic Molecular Weight

609.160816014

IUPAC Name

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

Traditional Name

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

CAS Registry Number

100595-04-8

SMILES

COC1=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

InChI Identifier

InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1

InChI Key

GZUZYVPUPAMAAX-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
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Styrene
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038088)
Cell membrane (HMDB: HMDB0038088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038088)

Source

Exogenous

Exogenous (HMDB: HMDB0038088)

Food

Food (HMDB: HMDB0038088)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038088)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038088)

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	0.024 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.29 m³·mol⁻¹	ChemAxon
Polarizability	59.83 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]+	231.532	30932474
DeepCCS	[M-H]-	229.636	30932474
DeepCCS	[M-2H]-	262.876	30932474
DeepCCS	[M+Na]+	237.397	30932474
AllCCS	[M+H]+	238.7	32859911
AllCCS	[M+H-H2O]+	237.4	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	235.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Ferulylpelargonidin 5-glucoside	COC1=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	7582.9	Standard polar	33892256
3-Ferulylpelargonidin 5-glucoside	COC1=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	5444.6	Standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside	COC1=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	5956.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5757.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #2	COC1=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	5738.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #3	COC1=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	5729.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #4	COC1=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	5741.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5800.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #6	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5783.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TMS,isomer #7	COC1=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[Si](C)(C)C	5811.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5520.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #10	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5501.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #11	COC1=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[Si](C)(C)C	5558.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #12	COC1=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	5493.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5502.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #14	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5477.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #15	COC1=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[Si](C)(C)C	5531.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #16	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5522.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #17	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5503.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #18	COC1=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[Si](C)(C)C	5562.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #19	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5572.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5509.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #20	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5604.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #21	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5603.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5529.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5542.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5540.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5577.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #7	COC1=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	5474.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #8	COC1=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	5494.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5520.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5350.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5349.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #11	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5340.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #12	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5397.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5338.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #14	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5382.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #15	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5380.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #16	COC1=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	5347.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #17	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5312.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #18	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5302.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #19	COC1=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[Si](C)(C)C	5355.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5394.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #20	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5326.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #21	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5321.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #22	COC1=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[Si](C)(C)C	5379.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #23	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5323.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #24	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5373.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #25	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5368.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #26	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5329.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #27	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5320.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #28	COC1=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[Si](C)(C)C	5375.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #29	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5303.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5343.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #30	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5342.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #31	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5339.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #32	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5324.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #33	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5381.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #34	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5373.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #35	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5406.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5331.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5388.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5358.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5322.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5311.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5364.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5285.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5250.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #11	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5207.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #12	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5216.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5279.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #14	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5176.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #15	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5208.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #16	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5221.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #17	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5199.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #18	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5252.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #19	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5262.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5199.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #20	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5238.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #21	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5199.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #22	COC1=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[Si](C)(C)C)C=C2)=CC=C1O	5206.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #23	COC1=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[Si](C)(C)C	5264.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #24	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5164.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #25	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5210.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #26	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5226.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #27	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5181.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #28	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5228.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #29	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5239.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5205.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #30	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5239.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #31	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5176.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #32	COC1=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[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5222.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #33	COC1=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[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5238.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #34	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5216.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #35	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5233.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5270.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	5230.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5238.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5301.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5194.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,4TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5242.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6018.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #2	COC1=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	6016.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #3	COC1=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	5998.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #4	COC1=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	6019.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6056.9	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #6	COC1=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[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6036.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,1TBDMS,isomer #7	COC1=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[Si](C)(C)C(C)(C)C	6052.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6045.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #10	COC1=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[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6035.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #11	COC1=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[Si](C)(C)C(C)(C)C	6092.8	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #12	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6045.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #13	COC1=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[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6046.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #14	COC1=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[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6016.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #15	COC1=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[Si](C)(C)C(C)(C)C	6072.7	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #16	COC1=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[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6073.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #17	COC1=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[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6041.0	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #18	COC1=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[Si](C)(C)C(C)(C)C	6094.2	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #19	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6106.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6044.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #20	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6149.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #21	COC1=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[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6131.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6059.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6092.1	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6064.3	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6096.6	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6010.4	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2=CC3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6039.5	Semi standard non polar	33892256
3-Ferulylpelargonidin 5-glucoside,2TBDMS,isomer #9	COC1=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[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O	6067.9	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-Ferulylpelargonidin 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9300080000-e5b436b298931f67c45e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ferulylpelargonidin 5-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0829-7910116000-deec45850ee6b41e8cf5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 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-Ferulylpelargonidin 5-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ferulylpelargonidin 5-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ferulylpelargonidin 5-glucoside GC-MS (TMS_2_17) - 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-Ferulylpelargonidin 5-glucoside 10V, Positive-QTOF	splash10-03di-0100009000-899615743eef06d41ba0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 20V, Positive-QTOF	splash10-02ta-1530049000-1af6fbf639f67f0deb51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 40V, Positive-QTOF	splash10-03dl-4910000000-d19e31f036ed447e4f86	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 10V, Negative-QTOF	splash10-0a4i-1200009000-21730e54d468b330622a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 20V, Negative-QTOF	splash10-0a4i-5600009000-6bc59294d42e43ae9e20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 40V, Negative-QTOF	splash10-0596-9200000000-4c9c0bbc4ca5e9e70cf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 10V, Positive-QTOF	splash10-052e-0300984000-60d00a780167d834144b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 20V, Positive-QTOF	splash10-00kb-0101920000-03a5a2a842c1cb364aa9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ferulylpelargonidin 5-glucoside 40V, Positive-QTOF	splash10-0002-6832941000-36e50d07185fc642e282	2021-09-24	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

FDB017302

KNApSAcK ID

C00056317

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

131752293

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Ferulylpelargonidin 5-glucoside (HMDB0038088)

MOL for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

3D MOL for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

3D SDF for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

3D-SDF for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

PDB for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

3D PDB for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

SMILES for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

INCHI for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

Structure for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

3D Structure for HMDB0038088 (3-Ferulylpelargonidin 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra