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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:16:14 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0037995

Secondary Accession Numbers

HMDB37995

Metabolite Identification

Common Name

Cyanidin 3-sophorotrioside

Description

Cyanidin 3-sophorotrioside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-sophorotrioside has been detected, but not quantified in, brassicas. This could make cyanidin 3-sophorotrioside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyanidin 3-sophorotrioside.

Structure

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

  Mrv0541 05061310092D          

 54 59  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   -2.8875    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   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    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
    7.1447    3.3000    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
    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
    5.7158   -2.4750    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
    5.7158   -1.6500    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    7.8592    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
    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    0.0000   -1.6500    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    8.5737    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
    5.7158    2.4750    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
    7.1447   -1.6500    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302    2.0625    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  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 10  1  0  0  0  0
 28 17  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 11  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 16  2  0  0  0  0
 48 28  1  0  0  0  0
 49 17  1  0  0  0  0
 49 32  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 31  1  0  0  0  0
 54 29  1  0  0  0  0
 54 33  1  0  0  0  0
M  CHG  1  48   1
M  END

HMDB0037995
     RDKit          3D
Cyanidin 3-sophorotrioside
 95100  0  0  0  0  0  0  0  0999 V2000
    4.8825    4.6319    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.3629    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    3.2307    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    2.0186    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2346    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.0205    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.0195    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -2.0421   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.5569   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -2.2443   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.6614    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.6457   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.3631   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.4149   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    1.4396   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    1.4840   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    0.4688   -4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    2.5405   -4.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    3.5515   -3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    4.6370   -3.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.5318   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    2.4735   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.4034   -0.3487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9457    1.4309    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    1.5934    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.6062    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.8647    3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.1453    4.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.4189    5.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.1533    3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    4.4508    3.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    2.8852    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.7177    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -2.9668   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -4.0637   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -4.2213   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -3.4428   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -4.7079   -2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -3.5866   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -4.4659   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9975   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -3.4845   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -4.8768    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -4.9566    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.6464    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -3.4671    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -1.8213    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0203    2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.9627   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.4826   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    3.1631   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    2.7815   -2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.6175   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    3.1369   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    5.0489    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    3.2948    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    2.5456    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.0119    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.1889   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -0.6703   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.4782   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.6025   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.4788    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3963   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.3515   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    2.5696   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    5.4663   -4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    4.3156   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.4294    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0482    4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.6931    6.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    4.7227    4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.7011    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.0790   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -5.0084    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -3.7726    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -4.6005   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.7563   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.4166   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.0554   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -4.1270    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.6637   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -5.5704   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -5.1656    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -5.7948    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.9062    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.7201    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -2.4349    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.5670    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.3807   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    3.3809    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.0058   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.2208   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    4.7449   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    3.8599   -0.8562 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
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  5 49  1  0
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 53  3  1  0
 47  7  1  0
 39 10  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  1 55  1  0
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  3 58  1  0
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  7 60  1  0
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 14 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 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
 54 95  1  0
M  CHG  1  23   1
M  END

  Mrv0541 05061310092D          

 54 59  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   -2.8875    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   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    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
    7.1447    3.3000    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
    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
    5.7158   -2.4750    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
    5.7158   -1.6500    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    7.8592    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
    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    0.0000   -1.6500    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    8.5737    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
    5.7158    2.4750    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
    7.1447   -1.6500    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302    2.0625    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  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 10  1  0  0  0  0
 28 17  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 11  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 16  2  0  0  0  0
 48 28  1  0  0  0  0
 49 17  1  0  0  0  0
 49 32  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 31  1  0  0  0  0
 54 29  1  0  0  0  0
 54 33  1  0  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
HMDB0037995

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-18-21(41)24(44)27(47)31(50-18)53-30-26(46)23(43)20(9-36)52-33(30)54-29-25(45)22(42)19(8-35)51-32(29)49-17-6-12-14(39)4-11(37)5-16(12)48-28(17)10-1-2-13(38)15(40)3-10/h1-6,18-27,29-36,41-47H,7-9H2,(H3-,37,38,39,40)/p+1

> <INCHI_KEY>
GXPKGBAKQQAADF-UHFFFAOYSA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.666

> <EXACT_MASS>
773.214033374

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1813018252962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-3.8464000000000027

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457956717979938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326635888782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890803

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
181.08410000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037995
     RDKit          3D
Cyanidin 3-sophorotrioside
 95100  0  0  0  0  0  0  0  0999 V2000
    4.8825    4.6319    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.3629    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    3.2307    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    2.0186    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2346    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.0205    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.0195    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -2.0421   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.5569   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -2.2443   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.6614    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.6457   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.3631   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.4149   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    1.4396   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    1.4840   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    0.4688   -4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    2.5405   -4.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    3.5515   -3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    4.6370   -3.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.5318   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    2.4735   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.4034   -0.3487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9457    1.4309    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    1.5934    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.6062    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.8647    3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.1453    4.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.4189    5.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.1533    3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    4.4508    3.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    2.8852    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.7177    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -2.9668   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -4.0637   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -4.2213   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -3.4428   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -4.7079   -2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -3.5866   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -4.4659   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9975   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -3.4845   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -4.8768    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -4.9566    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.6464    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -3.4671    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -1.8213    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0203    2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.9627   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.4826   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    3.1631   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    2.7815   -2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.6175   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    3.1369   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    5.0489    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    3.2948    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    2.5456    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.0119    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.1889   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -0.6703   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.4782   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.6025   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.4788    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3963   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.3515   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    2.5696   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    5.4663   -4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    4.3156   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.4294    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0482    4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.6931    6.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    4.7227    4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.7011    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.0790   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -5.0084    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -3.7726    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -4.6005   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.7563   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.4166   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.0554   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -4.1270    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.6637   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -5.5704   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -5.1656    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -5.7948    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.9062    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.7201    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -2.4349    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.5670    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.3807   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    3.3809    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.0058   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.2208   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    4.7449   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    3.8599   -0.8562 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  5 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  3  1  0
 47  7  1  0
 39 10  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  0
 14 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 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
 54 95  1  0
M  CHG  1  23   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  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   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      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   49  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   13                                                       
CONECT    3   10   15                                                       
CONECT    4   11   14                                                       
CONECT    5   11   16                                                       
CONECT    6   12   17                                                       
CONECT    7   18   34                                                       
CONECT    8   19   35                                                       
CONECT    9   20   36                                                       
CONECT   10    1    3   28                                                  
CONECT   11    4    5   37                                                  
CONECT   12    6   14   16                                                  
CONECT   13    2   15   38                                                  
CONECT   14    4   12   39                                                  
CONECT   15    3   13   40                                                  
CONECT   16    5   12   48                                                  
CONECT   17    6   28   49                                                  
CONECT   18    7   21   50                                                  
CONECT   19    8   22   51                                                  
CONECT   20    9   23   52                                                  
CONECT   21   18   24   41                                                  
CONECT   22   19   25   42                                                  
CONECT   23   20   26   43                                                  
CONECT   24   21   27   44                                                  
CONECT   25   22   29   45                                                  
CONECT   26   23   30   46                                                  
CONECT   27   24   31   47                                                  
CONECT   28   10   17   48                                                  
CONECT   29   25   32   54                                                  
CONECT   30   26   33   53                                                  
CONECT   31   27   50   53                                                  
CONECT   32   29   49   51                                                  
CONECT   33   30   52   54                                                  
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   16   28                                                       
CONECT   49   17   32                                                       
CONECT   50   18   31                                                       
CONECT   51   19   32                                                       
CONECT   52   20   33                                                       
CONECT   53   30   31                                                       
CONECT   54   29   33                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037995
HETATM    1  O1  UNL     1       4.882   4.632   1.490  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.380   3.363   1.805  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.065   3.231   1.024  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.463   2.019   1.250  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.315   1.235   0.107  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.873  -0.021   0.510  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.769  -1.020   0.262  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.187  -2.042  -0.694  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.036  -2.557  -0.126  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.132  -2.244  -0.795  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.130  -1.661   0.190  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.854  -0.646  -0.229  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.550   0.363  -0.574  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.972   0.415  -1.931  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.714   1.440  -2.445  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.120   1.484  -3.766  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.783   0.469  -4.632  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.868   2.541  -4.242  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.199   3.551  -3.366  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.963   4.637  -3.840  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.809   3.532  -2.052  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.059   2.473  -1.570  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.667   2.403  -0.349  1.00  0.00           O1+
HETATM   24  C16 UNL     1      -2.946   1.431   0.207  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.630   1.593   1.624  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.275   0.606   2.489  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.909   0.865   3.809  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.894   2.145   4.304  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.527   2.419   5.630  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.253   3.153   3.443  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.245   4.451   3.922  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.609   2.885   2.147  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.989  -2.718   0.607  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.883  -2.967  -0.418  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.868  -4.064  -0.042  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.709  -4.221  -1.131  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.152  -3.443  -1.674  1.00  0.00           C  
HETATM   38  O13 UNL     1      -2.585  -4.708  -2.067  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.705  -3.587  -1.264  1.00  0.00           C  
HETATM   40  O14 UNL     1      -0.695  -4.466  -0.153  1.00  0.00           O  
HETATM   41  O15 UNL     1       3.094  -2.997  -1.071  1.00  0.00           O  
HETATM   42  C27 UNL     1       3.970  -3.484  -0.174  1.00  0.00           C  
HETATM   43  C28 UNL     1       3.647  -4.877   0.359  1.00  0.00           C  
HETATM   44  O16 UNL     1       2.441  -4.957   0.999  1.00  0.00           O  
HETATM   45  C29 UNL     1       4.371  -2.646   0.983  1.00  0.00           C  
HETATM   46  O17 UNL     1       4.878  -3.467   1.988  1.00  0.00           O  
HETATM   47  C30 UNL     1       3.198  -1.821   1.468  1.00  0.00           C  
HETATM   48  O18 UNL     1       3.651  -1.020   2.510  1.00  0.00           O  
HETATM   49  C31 UNL     1       1.402   1.963  -0.817  1.00  0.00           C  
HETATM   50  O19 UNL     1       0.286   2.483  -0.119  1.00  0.00           O  
HETATM   51  C32 UNL     1       2.174   3.163  -1.341  1.00  0.00           C  
HETATM   52  O20 UNL     1       2.713   2.782  -2.591  1.00  0.00           O  
HETATM   53  C33 UNL     1       3.239   3.618  -0.405  1.00  0.00           C  
HETATM   54  O21 UNL     1       4.500   3.137  -0.824  1.00  0.00           O  
HETATM   55  H1  UNL     1       5.140   5.049   2.349  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.119   3.295   2.879  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.075   2.546   1.546  1.00  0.00           H  
HETATM   58  H4  UNL     1       2.405   4.012   1.506  1.00  0.00           H  
HETATM   59  H5  UNL     1       3.325   1.189  -0.353  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.707  -0.670  -0.219  1.00  0.00           H  
HETATM   61  H7  UNL     1       1.885  -1.478  -1.600  1.00  0.00           H  
HETATM   62  H8  UNL     1       0.025  -1.603  -1.689  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.534  -1.479   1.153  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.693  -0.396  -2.591  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.259  -0.351  -4.452  1.00  0.00           H  
HETATM   66  H12 UNL     1      -5.189   2.570  -5.296  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.556   5.466  -4.229  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.064   4.316  -1.365  1.00  0.00           H  
HETATM   69  H15 UNL     1      -2.297  -0.429   2.225  1.00  0.00           H  
HETATM   70  H16 UNL     1      -1.628   0.048   4.473  1.00  0.00           H  
HETATM   71  H17 UNL     1      -1.261   1.693   6.272  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.000   4.723   4.842  1.00  0.00           H  
HETATM   73  H19 UNL     1      -2.887   3.701   1.494  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.504  -2.079  -0.634  1.00  0.00           H  
HETATM   75  H21 UNL     1      -3.315  -5.008   0.080  1.00  0.00           H  
HETATM   76  H22 UNL     1      -4.466  -3.773   0.823  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.589  -4.601  -0.886  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.277  -2.756  -2.519  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.029  -5.417  -1.646  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.064  -4.055  -2.024  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.135  -4.127   0.578  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.935  -3.664  -0.751  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.648  -5.570  -0.518  1.00  0.00           H  
HETATM   84  H30 UNL     1       4.491  -5.166   1.034  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.383  -5.795   1.482  1.00  0.00           H  
HETATM   86  H32 UNL     1       5.140  -1.906   0.641  1.00  0.00           H  
HETATM   87  H33 UNL     1       5.806  -3.720   1.755  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.367  -2.435   1.853  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.480  -0.567   2.157  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.071   1.381  -1.684  1.00  0.00           H  
HETATM   91  H37 UNL     1       0.507   3.381   0.210  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.442   4.006  -1.506  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.503   2.221  -2.483  1.00  0.00           H  
HETATM   94  H40 UNL     1       3.292   4.745  -0.477  1.00  0.00           H  
HETATM   95  H41 UNL     1       5.163   3.860  -0.856  1.00  0.00           H  
CONECT    1    2   55
CONECT    2    3   56   57
CONECT    3    4   53   58
CONECT    4    5
CONECT    5    6   49   59
CONECT    6    7
CONECT    7    8   47   60
CONECT    8    9   41   61
CONECT    9   10
CONECT   10   11   39   62
CONECT   11   12   33   63
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   64
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   19   66
CONECT   19   20   21
CONECT   20   67
CONECT   21   22   22   68
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   69
CONECT   27   28   28   70
CONECT   28   29   30
CONECT   29   71
CONECT   30   31   32   32
CONECT   31   72
CONECT   32   73
CONECT   33   34
CONECT   34   35   37   74
CONECT   35   36   75   76
CONECT   36   77
CONECT   37   38   39   78
CONECT   38   79
CONECT   39   40   80
CONECT   40   81
CONECT   41   42
CONECT   42   43   45   82
CONECT   43   44   83   84
CONECT   44   85
CONECT   45   46   47   86
CONECT   46   87
CONECT   47   48   88
CONECT   48   89
CONECT   49   50   51   90
CONECT   50   91
CONECT   51   52   53   92
CONECT   52   93
CONECT   53   54   94
CONECT   54   95
END

HMDB0037995
     RDKit          3D
Cyanidin 3-sophorotrioside
 95100  0  0  0  0  0  0  0  0999 V2000
    4.8825    4.6319    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    3.3629    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    3.2307    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    2.0186    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2346    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.0205    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.0195    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -2.0421   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.5569   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -2.2443   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -1.6614    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.6457   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.3631   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.4149   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    1.4396   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    1.4840   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    0.4688   -4.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    2.5405   -4.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    3.5515   -3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631    4.6370   -3.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.5318   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    2.4735   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.4034   -0.3487 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9457    1.4309    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    1.5934    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.6062    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.8647    3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.1453    4.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    2.4189    5.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.1533    3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    4.4508    3.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    2.8852    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.7177    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -2.9668   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -4.0637   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -4.2213   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -3.4428   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -4.7079   -2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -3.5866   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -4.4659   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9975   -1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -3.4845   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -4.8768    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -4.9566    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.6464    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -3.4671    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -1.8213    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0203    2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.9627   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.4826   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    3.1631   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    2.7815   -2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.6175   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    3.1369   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    5.0489    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    3.2948    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    2.5456    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.0119    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    1.1889   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -0.6703   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.4782   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.6025   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.4788    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3963   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.3515   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    2.5696   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    5.4663   -4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    4.3156   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.4294    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.0482    4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.6931    6.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    4.7227    4.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    3.7011    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.0790   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -5.0084    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -3.7726    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -4.6005   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.7563   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.4166   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.0554   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -4.1270    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.6637   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -5.5704   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -5.1656    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -5.7948    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -1.9062    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.7201    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -2.4349    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.5670    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.3807   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    3.3809    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.0058   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.2208   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    4.7449   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    3.8599   -0.8562 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  5 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  3  1  0
 47  7  1  0
 39 10  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  5 59  1  0
  7 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  0
 14 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 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
 54 95  1  0
M  CHG  1  23   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₁

Average Molecular Weight

773.666

Monoisotopic Molecular Weight

773.214033374

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-18-21(41)24(44)27(47)31(50-18)53-30-26(46)23(43)20(9-36)52-33(30)54-29-25(45)22(42)19(8-35)51-32(29)49-17-6-12-14(39)4-11(37)5-16(12)48-28(17)10-1-2-13(38)15(40)3-10/h1-6,18-27,29-36,41-47H,7-9H2,(H3-,37,38,39,40)/p+1

InChI Key

GXPKGBAKQQAADF-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037995)
Cytoplasm (HMDB: HMDB0037995)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037995)

Source

Exogenous

Exogenous (HMDB: HMDB0037995)

Food

Food (HMDB: HMDB0037995)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037995)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037995)

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	7.28 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-3.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	351.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.08 m³·mol⁻¹	ChemAxon
Polarizability	73.18 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]+	268.555	30932474
DeepCCS	[M-H]-	266.66	30932474
DeepCCS	[M-2H]-	300.074	30932474
DeepCCS	[M+Na]+	274.315	30932474
AllCCS	[M+H]+	254.4	32859911
AllCCS	[M+H-H2O]+	254.2	32859911
AllCCS	[M+NH4]+	254.6	32859911
AllCCS	[M+Na]+	254.6	32859911
AllCCS	[M-H]-	251.8	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	259.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-sophorotrioside	OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	6500.2	Standard polar	33892256
Cyanidin 3-sophorotrioside	OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	6503.9	Standard non polar	33892256
Cyanidin 3-sophorotrioside	OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O	7137.8	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 - Cyanidin 3-sophorotrioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-sophorotrioside GC-MS (TBDMS_1_11) - 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 - Cyanidin 3-sophorotrioside 10V, Positive-QTOF	splash10-00di-0302100900-40e111d91b7f92b525bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 20V, Positive-QTOF	splash10-0fk9-1402100900-a0e665bf50ae7cf5587a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 40V, Positive-QTOF	splash10-03fr-2902000100-7c436bb37e281e7292b8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 10V, Negative-QTOF	splash10-00di-2524200900-7e652a234a73184ef436	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 20V, Negative-QTOF	splash10-0200-2903000100-8832a98a42303565612e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 40V, Negative-QTOF	splash10-004i-4911000000-786e775dd12987dc4c7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 10V, Positive-QTOF	splash10-0ab9-0000001900-457ab2657cbed1cf82b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 20V, Positive-QTOF	splash10-0c09-1110002900-002f5f651ae209a76446	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-sophorotrioside 40V, Positive-QTOF	splash10-05g1-6391001200-f4b0fda08ec3c6872cef	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017189

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752267

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 Cyanidin 3-sophorotrioside (HMDB0037995)

MOL for HMDB0037995 (Cyanidin 3-sophorotrioside)

3D MOL for HMDB0037995 (Cyanidin 3-sophorotrioside)

3D SDF for HMDB0037995 (Cyanidin 3-sophorotrioside)

3D-SDF for HMDB0037995 (Cyanidin 3-sophorotrioside)

PDB for HMDB0037995 (Cyanidin 3-sophorotrioside)

3D PDB for HMDB0037995 (Cyanidin 3-sophorotrioside)

SMILES for HMDB0037995 (Cyanidin 3-sophorotrioside)

INCHI for HMDB0037995 (Cyanidin 3-sophorotrioside)

Structure for HMDB0037995 (Cyanidin 3-sophorotrioside)

3D Structure for HMDB0037995 (Cyanidin 3-sophorotrioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra