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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:26:32 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033687

Secondary Accession Numbers

HMDB33687

Metabolite Identification

Common Name

Pelargonidin 3-sophoroside 5-glucoside

Description

Pelargonidin 3-sophoroside 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. Pelargonidin 3-sophoroside 5-glucoside has been detected, but not quantified in, several different foods, such as brassicas, poppies (Papaver), root vegetables, and scarlet beans (Phaseolus coccineus). This could make pelargonidin 3-sophoroside 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pelargonidin 3-sophoroside 5-glucoside.

Structure

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


  Mrv0541 05061307172D          

 53 58  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 29 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 15  1  0  0  0  0
 47 29  2  0  0  0  0
 48 16  1  0  0  0  0
 48 31  1  0  0  0  0
 49 17  1  0  0  0  0
 49 33  1  0  0  0  0
 50 18  1  0  0  0  0
 50 31  1  0  0  0  0
 51 19  1  0  0  0  0
 51 32  1  0  0  0  0
 52 20  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 32  1  0  0  0  0
M  CHG  1  47   1
M  END

HMDB0033687
     RDKit          3D
Pelargonidin 3-sophoroside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.2044    3.5525    2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.4374    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    2.8442    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.8047    1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.3638    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.3562    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.8570   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2503   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.5289   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.9388   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3934   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.9714   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -3.7396   -1.3863 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6174   -3.4341   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -4.4890   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -4.3838   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -5.4571   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -6.7214   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -7.8568   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -6.8707   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -5.8063   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.1882   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.7621   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.3738    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -2.0995    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.7144    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -2.8265    3.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -3.1805    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.3971    2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6390    3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.5285    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.8201    1.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.0692    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8829   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    1.4738   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.8623   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.3367   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    4.7718   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    5.3017   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    2.4931   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    3.3279   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8017   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.8260   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.1656   -2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.7946   -3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.3367   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.7296   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.5118   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    2.2349   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    3.8315   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    3.9996    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3734    5.1788    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0472   -3.6925    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.4926    4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -3.0998    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4417    0.6173    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8011    3.2822    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1980    1.7430   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662    3.4148   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    2.4993   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2330    2.6134   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    2.2927   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    4.6159   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8738    4.3426    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    5.8573    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
M  CHG  1  13   1
M  END


  Mrv0541 05061307172D          

 53 58  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 11  1  0  0  0  0
 29 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 15  1  0  0  0  0
 47 29  2  0  0  0  0
 48 16  1  0  0  0  0
 48 31  1  0  0  0  0
 49 17  1  0  0  0  0
 49 33  1  0  0  0  0
 50 18  1  0  0  0  0
 50 31  1  0  0  0  0
 51 19  1  0  0  0  0
 51 32  1  0  0  0  0
 52 20  1  0  0  0  0
 52 33  1  0  0  0  0
 53 30  1  0  0  0  0
 53 32  1  0  0  0  0
M  CHG  1  47   1
M  END
> <DATABASE_ID>
HMDB0033687

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1

> <INCHI_KEY>
XPMFXZDODDEKIK-UHFFFAOYSA-O

> <FORMULA>
C33H41O20

> <MOLECULAR_WEIGHT>
757.6666

> <EXACT_MASS>
757.219118752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
72.72604125539146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-4.108600000000003

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369895923711994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660000527169341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922648019497

> <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

> <JCHEM_REFRACTIVITY>
178.83430000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]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

$$$$

HMDB0033687
     RDKit          3D
Pelargonidin 3-sophoroside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.2044    3.5525    2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.4374    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    2.8442    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.8047    1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.3638    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.3562    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.8570   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2503   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.5289   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.9388   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3934   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.9714   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -3.7396   -1.3863 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6174   -3.4341   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -4.4890   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -4.3838   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -5.4571   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -6.7214   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -7.8568   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -6.8707   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -5.8063   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.1882   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.7621   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.3738    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -2.0995    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.7144    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -2.8265    3.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -3.1805    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.3971    2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6390    3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.5285    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.8201    1.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.0692    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8829   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    1.4738   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.8623   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.3367   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    4.7718   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    5.3017   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    2.4931   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    3.3279   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8017   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.8260   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.1656   -2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.7946   -3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.3367   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.7296   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.5118   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    2.2349   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    3.8315   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    3.9996    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.0851    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    5.1788    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858    3.1982    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    1.6669    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    2.0603    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    3.1376    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    0.9918    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6108   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -3.4107   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -4.3866   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -3.4228   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.3359   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -8.2849   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -7.9050   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -6.0186   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -1.6869   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.6878    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -3.6925    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.4926    4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -3.0998    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.1537    3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.6963    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6173    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    1.8602    2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.0938    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.1333   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    3.2822    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    5.4044   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.8564   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    6.2728   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980    1.7430   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662    3.4148   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    2.4993   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    0.5830   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.0768   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0225   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.3561    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    2.6134   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    2.2927   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    4.6159   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.5865    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    4.3426    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    5.8573    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 22 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  3  1  0
 47  7  1  0
 47 12  1  0
 21 15  1  0
 33 24  1  0
 44 35  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  5 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
M  CHG  1  13   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   13   15                                                       
CONECT    6   13   16                                                       
CONECT    7   14   17                                                       
CONECT    8   18   34                                                       
CONECT    9   19   35                                                       
CONECT   10   20   36                                                       
CONECT   11    1    2   29                                                  
CONECT   12    3    4   37                                                  
CONECT   13    5    6   38                                                  
CONECT   14    7   15   16                                                  
CONECT   15    5   14   47                                                  
CONECT   16    6   14   48                                                  
CONECT   17    7   29   49                                                  
CONECT   18    8   21   50                                                  
CONECT   19    9   22   51                                                  
CONECT   20   10   23   52                                                  
CONECT   21   18   24   39                                                  
CONECT   22   19   25   40                                                  
CONECT   23   20   26   41                                                  
CONECT   24   21   27   42                                                  
CONECT   25   22   28   43                                                  
CONECT   26   23   30   44                                                  
CONECT   27   24   31   45                                                  
CONECT   28   25   32   46                                                  
CONECT   29   11   17   47                                                  
CONECT   30   26   33   53                                                  
CONECT   31   27   48   50                                                  
CONECT   32   28   51   53                                                  
CONECT   33   30   49   52                                                  
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   15   29                                                       
CONECT   48   16   31                                                       
CONECT   49   17   33                                                       
CONECT   50   18   31                                                       
CONECT   51   19   32                                                       
CONECT   52   20   33                                                       
CONECT   53   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0033687
HETATM    1  O1  UNL     1       7.204   3.552   2.591  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.439   2.437   2.203  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.987   2.844   2.036  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.184   1.805   1.655  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.395   1.364   0.349  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.491   0.356   0.054  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.800  -0.857  -0.470  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.076  -1.250  -0.791  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.231  -2.529  -1.325  1.00  0.00           C  
HETATM   10  O4  UNL     1       6.525  -2.939  -1.654  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.196  -3.393  -1.541  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.908  -2.971  -1.207  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.883  -3.740  -1.386  1.00  0.00           O1+
HETATM   14  C9  UNL     1       0.617  -3.434  -1.101  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.333  -4.489  -1.402  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.665  -4.384  -1.621  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.511  -5.457  -1.812  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.000  -6.721  -1.785  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.805  -7.857  -1.972  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.664  -6.871  -1.568  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.171  -5.806  -1.379  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.308  -2.188  -0.554  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.858  -1.762  -0.214  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.065  -1.374   0.108  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.527  -2.100   1.231  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.142  -1.714   2.448  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.345  -2.827   3.159  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.207  -3.180   2.485  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.513  -0.397   2.659  1.00  0.00           C  
HETATM   30  O10 UNL     1      -0.175  -0.639   3.068  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.462   0.528   1.513  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.836   1.820   1.956  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.375   0.069   0.417  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.304   0.883  -0.705  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.536   1.474  -0.910  1.00  0.00           C  
HETATM   36  O13 UNL     1      -3.454   2.862  -0.752  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.724   3.337  -0.447  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.845   4.772  -0.869  1.00  0.00           C  
HETATM   39  O14 UNL     1      -6.106   5.302  -0.583  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.821   2.493  -0.996  1.00  0.00           C  
HETATM   41  O15 UNL     1      -6.928   3.328  -1.231  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.512   1.802  -2.290  1.00  0.00           C  
HETATM   43  O16 UNL     1      -6.509   0.826  -2.512  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.141   1.166  -2.263  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.352   1.795  -3.254  1.00  0.00           O  
HETATM   46  C29 UNL     1       1.443  -1.337  -0.358  1.00  0.00           C  
HETATM   47  C30 UNL     1       2.710  -1.730  -0.681  1.00  0.00           C  
HETATM   48  C31 UNL     1       4.282   2.512  -0.652  1.00  0.00           C  
HETATM   49  O18 UNL     1       3.238   2.235  -1.547  1.00  0.00           O  
HETATM   50  C32 UNL     1       3.991   3.832  -0.019  1.00  0.00           C  
HETATM   51  O19 UNL     1       2.635   4.000   0.256  1.00  0.00           O  
HETATM   52  C33 UNL     1       4.848   4.085   1.196  1.00  0.00           C  
HETATM   53  O20 UNL     1       4.373   5.179   1.918  1.00  0.00           O  
HETATM   54  H1  UNL     1       8.086   3.198   2.865  1.00  0.00           H  
HETATM   55  H2  UNL     1       6.573   1.667   2.969  1.00  0.00           H  
HETATM   56  H3  UNL     1       6.888   2.060   1.258  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.646   3.138   3.073  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.431   0.992   0.293  1.00  0.00           H  
HETATM   59  H6  UNL     1       5.937  -0.611  -0.644  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.034  -3.411  -0.897  1.00  0.00           H  
HETATM   61  H8  UNL     1       4.312  -4.387  -1.953  1.00  0.00           H  
HETATM   62  H9  UNL     1      -2.119  -3.423  -1.704  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.572  -5.336  -1.984  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.228  -8.285  -1.144  1.00  0.00           H  
HETATM   65  H12 UNL     1      -0.286  -7.905  -1.551  1.00  0.00           H  
HETATM   66  H13 UNL     1       1.215  -6.019  -1.216  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.893  -1.687  -0.651  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.099  -1.688   3.077  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.047  -3.693   3.302  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.057  -2.493   4.191  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.622  -3.100   3.032  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.948   0.154   3.549  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.095  -0.696   4.042  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.442   0.617   1.091  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.657   1.860   2.947  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.428   0.094   0.845  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.239   1.133  -0.130  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.801   3.282   0.669  1.00  0.00           H  
HETATM   79  H26 UNL     1      -4.108   5.404  -0.309  1.00  0.00           H  
HETATM   80  H27 UNL     1      -4.692   4.856  -1.972  1.00  0.00           H  
HETATM   81  H28 UNL     1      -6.096   6.273  -0.687  1.00  0.00           H  
HETATM   82  H29 UNL     1      -6.198   1.743  -0.239  1.00  0.00           H  
HETATM   83  H30 UNL     1      -7.466   3.415  -0.406  1.00  0.00           H  
HETATM   84  H31 UNL     1      -5.607   2.499  -3.170  1.00  0.00           H  
HETATM   85  H32 UNL     1      -6.957   0.583  -1.653  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.152   0.077  -2.395  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.472   2.022  -2.852  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.299  -0.356   0.051  1.00  0.00           H  
HETATM   89  H36 UNL     1       5.233   2.613  -1.204  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.609   2.293  -2.460  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.266   4.616  -0.787  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.463   3.586   1.130  1.00  0.00           H  
HETATM   93  H40 UNL     1       5.874   4.343   0.834  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.950   5.857   1.332  1.00  0.00           H  
CONECT    1    2   54
CONECT    2    3   55   56
CONECT    3    4   52   57
CONECT    4    5
CONECT    5    6   48   58
CONECT    6    7
CONECT    7    8    8   47
CONECT    8    9   59
CONECT    9   10   11   11
CONECT   10   60
CONECT   11   12   61
CONECT   12   13   13   47
CONECT   13   14
CONECT   14   15   22   22
CONECT   15   16   16   21
CONECT   16   17   62
CONECT   17   18   18   63
CONECT   18   19   20
CONECT   19   64
CONECT   20   21   21   65
CONECT   21   66
CONECT   22   23   46
CONECT   23   24
CONECT   24   25   33   67
CONECT   25   26
CONECT   26   27   29   68
CONECT   27   28   69   70
CONECT   28   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   76
CONECT   34   35
CONECT   35   36   44   77
CONECT   36   37
CONECT   37   38   40   78
CONECT   38   39   79   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
CONECT   46   47   47   88
CONECT   48   49   50   89
CONECT   49   90
CONECT   50   51   52   91
CONECT   51   92
CONECT   52   53   93
CONECT   53   94
END

HMDB0033687
     RDKit          3D
Pelargonidin 3-sophoroside 5-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    7.2044    3.5525    2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    2.4374    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    2.8442    2.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.8047    1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.3638    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.3562    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.8570   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2503   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.5289   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.9388   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3934   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.9714   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -3.7396   -1.3863 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.6174   -3.4341   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -4.4890   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -4.3838   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -5.4571   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -6.7214   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -7.8568   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -6.8707   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -5.8063   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.1882   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.7621   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.3738    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -2.0995    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.7144    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -2.8265    3.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -3.1805    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.3971    2.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6390    3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.5285    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.8201    1.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.0692    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8829   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    1.4738   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.8623   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.3367   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    4.7718   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    5.3017   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    2.4931   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    3.3279   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8017   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.8260   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.1656   -2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.7946   -3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.3367   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.7296   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.5118   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    2.2349   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    3.8315   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    3.9996    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.0851    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    5.1788    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858    3.1982    2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    1.6669    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    2.0603    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    3.1376    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313    0.9918    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6108   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -3.4107   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -4.3866   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -3.4228   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.3359   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -8.2849   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -7.9050   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -6.0186   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -1.6869   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.6878    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -3.6925    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -2.4926    4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -3.0998    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.1537    3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.6963    4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.6173    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    1.8602    2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.0938    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    1.1333   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    3.2822    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    5.4044   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.8564   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    6.2728   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980    1.7430   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662    3.4148   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    2.4993   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    0.5830   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.0768   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0225   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.3561    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    2.6134   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    2.2927   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    4.6159   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.5865    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    4.3426    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    5.8573    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 22 46  1  0
 46 47  2  0
  5 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  3  1  0
 47  7  1  0
 47 12  1  0
 21 15  1  0
 33 24  1  0
 44 35  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  5 58  1  0
  8 59  1  0
 10 60  1  0
 11 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
M  CHG  1  13   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pelargonidin-3-sophoroside-5-glucoside	HMDB
Rubrobrassicin	HMDB

Chemical Formula

C₃₃H₄₁O₂₀

Average Molecular Weight

757.6666

Monoisotopic Molecular Weight

757.219118752

IUPAC Name

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

Traditional Name

CAS Registry Number

75093-88-8

SMILES

OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1

InChI Key

XPMFXZDODDEKIK-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-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
7-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033687)
Cytoplasm (HMDB: HMDB0033687)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033687)

Source

Exogenous

Exogenous (HMDB: HMDB0033687)

Food

Food (HMDB: HMDB0033687)

Herb and spice

Oilseed crop

Poppy (FooDB: FOOD00127)

Pulse

Bean

Scarlet bean (FooDB: FOOD00132)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0033687)
Fabaceae (HMDB: HMDB0033687)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033687)

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	4.99 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.83 m³·mol⁻¹	ChemAxon
Polarizability	72.73 Å³	ChemAxon
Number of Rings	6	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]+	262.818	30932474
DeepCCS	[M-H]-	260.993	30932474
DeepCCS	[M-2H]-	294.274	30932474
DeepCCS	[M+Na]+	268.464	30932474
AllCCS	[M+H]+	253.7	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	253.9	32859911
AllCCS	[M+Na]+	254.0	32859911
AllCCS	[M-H]-	249.3	32859911
AllCCS	[M+Na-2H]-	253.0	32859911
AllCCS	[M+HCOO]-	257.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.25 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4576 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	432.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1069.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	391.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	392.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1129.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	176.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1109.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	636.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	642.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	441.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pelargonidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5890.5	Standard polar	33892256
Pelargonidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	6339.7	Standard non polar	33892256
Pelargonidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	7071.0	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 - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	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 - Pelargonidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-0a4i-0100000900-829326b743b4d290c972	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-0a4r-0301000900-fc4827e0bdfcccce810f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-03dl-4900010100-f719c774cc0984687e1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 10V, Negative-QTOF	splash10-0a4i-1211000900-c385214a6e0747f31528	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 20V, Negative-QTOF	splash10-0r93-4912000700-f876d44b2e05e0329315	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 40V, Negative-QTOF	splash10-004l-9820001000-548ae2adc7244e36d7b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-052s-0000150900-a67ee29d7c2ccfb940bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-002b-0100190200-f134dac12eb19d1aabae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-05p2-5730390000-888913dd493e3b728633	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011790

KNApSAcK ID

C00006647

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

74976872

PDB ID

Not Available

ChEBI ID

176307

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 Pelargonidin 3-sophoroside 5-glucoside (HMDB0033687)

MOL for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

3D MOL for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

3D SDF for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

3D-SDF for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

PDB for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

3D PDB for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

SMILES for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

INCHI for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

Structure for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

3D Structure for HMDB0033687 (Pelargonidin 3-sophoroside 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra