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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:29:03 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039118

Secondary Accession Numbers

HMDB39118

Metabolite Identification

Common Name

Delphinidin 3-sophoroside 5-glucoside

Description

Delphinidin 3-sophoroside 5-glucoside, also known as delphinidin 5-glucoside 3-sophoroside, 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. Delphinidin 3-sophoroside 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, delphinidin 3-sophoroside 5-glucoside has been detected, but not quantified in, common pea and pulses. This could make delphinidin 3-sophoroside 5-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310522D          

 55 60  0  0  0  0            999 V2000
    5.0013   -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
    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
    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   -1.6500    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
    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
    5.7158   -2.4750    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
    0.0000   -1.6500    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
    5.0013   -3.7125    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    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  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 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  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  9  1  0  0  0  0
 29 16  2  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  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
 37 10  1  0  0  0  0
 38 12  1  0  0  0  0
 39 13  1  0  0  0  0
 40 20  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 28  1  0  0  0  0
 49 14  2  0  0  0  0
 49 29  1  0  0  0  0
 50 15  1  0  0  0  0
 50 31  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 17  1  0  0  0  0
 52 31  1  0  0  0  0
 53 18  1  0  0  0  0
 53 32  1  0  0  0  0
 54 19  1  0  0  0  0
 54 33  1  0  0  0  0
 55 30  1  0  0  0  0
 55 32  1  0  0  0  0
M  CHG  1  49   1
M  END

HMDB0039118
     RDKit          3D
Delphinidin 3-sophoroside 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -6.8059   -3.7100   -3.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -2.7408   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -3.3380   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.3049   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.2440   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.0806   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.1321    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.1404    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.8700    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    0.7922    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    1.9168    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.9266    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.8811    1.7939 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.8910    2.9878    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    4.1646    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    4.7137    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    5.9000    3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    6.3945    4.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    6.5727    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    7.7867    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    6.0708    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    6.7248    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    4.8609    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.0367    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.9753   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.9973   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    3.0208   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    3.2517   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    3.4339   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    4.4873    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    2.0842   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.7618   -2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.9260   -2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.2060   -3.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.6612   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.0681   -0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.2609   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2673   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -2.7574    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.5318    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -4.6442   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.5371    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -4.8053    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -2.8546    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4451    0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.3700    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7454    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.9644    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.9436    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -3.4822   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -3.4355    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.6938   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -5.4299   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -4.3663   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -5.5020   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7401   -3.4409   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -1.9938   -3.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601   -2.2023   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -3.8744   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -2.3588   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -0.9735    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    1.2382    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    2.7120    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    4.1508    3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    5.8907    5.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    8.2344    3.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    7.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    4.5206   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    2.3023    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    4.2124   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    3.7218   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.5527   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    4.2630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    2.4532   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    2.3679   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.0343   -3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.3668   -3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.1082   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.4609   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.8968    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -3.8901    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -2.8366   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -4.8659   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -3.5834    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -5.4433    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.9603    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.9094    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.9519    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.8643    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.1923   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -3.4128   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -4.2721    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -5.3036    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -6.3701   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -4.0327   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -5.4590   -3.1565 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  2  0
  5 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  3  1  0
 49  7  1  0
 49 12  1  0
 23 15  1  0
 35 26  1  0
 46 37  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  0
 16 64  1  0
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 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
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 35 78  1  0
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 40 81  1  0
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 41 83  1  0
 42 84  1  0
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 46 88  1  0
 47 89  1  0
 48 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
M  CHG  1  13   1
M  END


  Mrv0541 05061310522D          

 55 60  0  0  0  0            999 V2000
    5.0013   -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
    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
    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   -1.6500    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
    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
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 15  4  2  0  0  0  0
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 17  6  1  0  0  0  0
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 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
 37 10  1  0  0  0  0
 38 12  1  0  0  0  0
 39 13  1  0  0  0  0
 40 20  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 28  1  0  0  0  0
 49 14  2  0  0  0  0
 49 29  1  0  0  0  0
 50 15  1  0  0  0  0
 50 31  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 17  1  0  0  0  0
 52 31  1  0  0  0  0
 53 18  1  0  0  0  0
 53 32  1  0  0  0  0
 54 19  1  0  0  0  0
 54 33  1  0  0  0  0
 55 30  1  0  0  0  0
 55 32  1  0  0  0  0
M  CHG  1  49   1
M  END
> <DATABASE_ID>
HMDB0039118

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1

> <INCHI_KEY>
JKIDZSBNUJBLGC-UHFFFAOYSA-O

> <FORMULA>
C33H41O22

> <MOLECULAR_WEIGHT>
789.6654

> <EXACT_MASS>
789.208947996

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
74.47880239074217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.677400000000002

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582556073211774

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612639697489741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
371.9700000000001

> <JCHEM_REFRACTIVITY>
182.79610000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+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-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039118
     RDKit          3D
Delphinidin 3-sophoroside 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -6.8059   -3.7100   -3.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -2.7408   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -3.3380   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.3049   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.2440   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.0806   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.1321    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.1404    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.8700    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    0.7922    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    1.9168    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.9266    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.8811    1.7939 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.8910    2.9878    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    4.1646    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    4.7137    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    5.9000    3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    6.3945    4.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    6.5727    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    7.7867    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    6.0708    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    6.7248    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    4.8609    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.0367    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.9753   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1633    3.0208   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    3.2517   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9119    2.0842   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.7618   -2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    0.6612   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0708   -2.7574    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.5318    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -4.6442   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.5371    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -4.8053    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -2.8546    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4451    0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.3700    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7454    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.9644    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.9436    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7500   -3.4355    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.6938   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -5.4299   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -4.3663   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -5.5020   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0754    1.2382    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3748    8.2344    3.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    7.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    4.5206   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    2.3023    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    4.2124   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    3.7218   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.5527   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    4.2630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    2.4532   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    2.3679   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.0343   -3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.3668   -3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.1082   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.4609   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.8968    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -3.8901    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -2.8366   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -4.8659   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -3.5834    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -5.4433    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.9603    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.9094    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.9519    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.8643    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.1923   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -3.4128   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -4.2721    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -5.3036    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -6.3701   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -4.0327   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -5.4590   -3.1565 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  2  0
  5 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  3  1  0
 49  7  1  0
 49 12  1  0
 23 15  1  0
 35 26  1  0
 46 37  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  0
 16 64  1  0
 18 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 39 80  1  0
 40 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
 47 89  1  0
 48 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   6.160   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   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      10.669  -4.620   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       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   50  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    9   12                                                       
CONECT    2    9   13                                                       
CONECT    3   10   14                                                       
CONECT    4   10   15                                                       
CONECT    5   11   16                                                       
CONECT    6   17   34                                                       
CONECT    7   18   35                                                       
CONECT    8   19   36                                                       
CONECT    9    1    2   29                                                  
CONECT   10    3    4   37                                                  
CONECT   11    5   14   15                                                  
CONECT   12    1   20   38                                                  
CONECT   13    2   20   39                                                  
CONECT   14    3   11   49                                                  
CONECT   15    4   11   50                                                  
CONECT   16    5   29   51                                                  
CONECT   17    6   21   52                                                  
CONECT   18    7   22   53                                                  
CONECT   19    8   23   54                                                  
CONECT   20   12   13   40                                                  
CONECT   21   17   24   41                                                  
CONECT   22   18   25   42                                                  
CONECT   23   19   26   43                                                  
CONECT   24   21   27   44                                                  
CONECT   25   22   28   45                                                  
CONECT   26   23   30   46                                                  
CONECT   27   24   31   47                                                  
CONECT   28   25   32   48                                                  
CONECT   29    9   16   49                                                  
CONECT   30   26   33   55                                                  
CONECT   31   27   50   52                                                  
CONECT   32   28   53   55                                                  
CONECT   33   30   51   54                                                  
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   14   29                                                       
CONECT   50   15   31                                                       
CONECT   51   16   33                                                       
CONECT   52   17   31                                                       
CONECT   53   18   32                                                       
CONECT   54   19   33                                                       
CONECT   55   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0039118
HETATM    1  O1  UNL     1      -6.806  -3.710  -3.404  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.915  -2.741  -2.969  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.571  -3.338  -2.569  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.750  -2.305  -2.169  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.599  -2.244  -0.779  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.935  -1.081  -0.434  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.430  -0.132   0.432  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.657  -0.140   1.033  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.033   0.870   1.893  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.303   0.792   2.464  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.201   1.917   2.181  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.960   1.927   1.574  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.104   2.881   1.794  1.00  0.00           O1+
HETATM   14  C9  UNL     1      -0.891   2.988   1.271  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.175   4.165   1.708  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.448   4.714   2.952  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.095   5.900   3.374  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.225   6.394   4.643  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.940   6.573   2.537  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.532   7.787   2.900  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.247   6.071   1.287  1.00  0.00           C  
HETATM   22  O8  UNL     1       2.091   6.725   0.423  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.667   4.861   0.909  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.400   2.037   0.398  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.771   1.975  -0.199  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.952   1.997  -0.715  1.00  0.00           C  
HETATM   27  O10 UNL     1       2.163   3.021  -1.661  1.00  0.00           O  
HETATM   28  C18 UNL     1       3.483   3.252  -1.947  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.418   3.434  -0.802  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.083   4.487   0.013  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.912   2.084  -2.834  1.00  0.00           C  
HETATM   32  O12 UNL     1       5.245   1.762  -2.644  1.00  0.00           O  
HETATM   33  C21 UNL     1       2.983   0.926  -2.675  1.00  0.00           C  
HETATM   34  O13 UNL     1       1.879   1.206  -3.536  1.00  0.00           O  
HETATM   35  C22 UNL     1       2.411   0.661  -1.350  1.00  0.00           C  
HETATM   36  O14 UNL     1       3.043  -0.068  -0.426  1.00  0.00           O  
HETATM   37  C23 UNL     1       2.467  -1.261  -0.054  1.00  0.00           C  
HETATM   38  O15 UNL     1       3.322  -2.267  -0.403  1.00  0.00           O  
HETATM   39  C24 UNL     1       4.071  -2.757   0.616  1.00  0.00           C  
HETATM   40  C25 UNL     1       5.253  -3.532   0.129  1.00  0.00           C  
HETATM   41  O16 UNL     1       4.939  -4.644  -0.639  1.00  0.00           O  
HETATM   42  C26 UNL     1       3.211  -3.537   1.615  1.00  0.00           C  
HETATM   43  O17 UNL     1       3.030  -4.805   1.107  1.00  0.00           O  
HETATM   44  C27 UNL     1       1.846  -2.855   1.678  1.00  0.00           C  
HETATM   45  O18 UNL     1       0.965  -3.445   0.780  1.00  0.00           O  
HETATM   46  C28 UNL     1       2.029  -1.370   1.372  1.00  0.00           C  
HETATM   47  O19 UNL     1       2.828  -0.745   2.296  1.00  0.00           O  
HETATM   48  C29 UNL     1      -1.313   0.964   0.122  1.00  0.00           C  
HETATM   49  C30 UNL     1      -2.537   0.944   0.707  1.00  0.00           C  
HETATM   50  C31 UNL     1      -2.808  -3.482  -0.315  1.00  0.00           C  
HETATM   51  O20 UNL     1      -2.750  -3.436   1.058  1.00  0.00           O  
HETATM   52  C32 UNL     1      -3.572  -4.694  -0.782  1.00  0.00           C  
HETATM   53  O21 UNL     1      -2.742  -5.430  -1.647  1.00  0.00           O  
HETATM   54  C33 UNL     1      -4.831  -4.366  -1.523  1.00  0.00           C  
HETATM   55  O22 UNL     1      -5.345  -5.502  -2.175  1.00  0.00           O  
HETATM   56  H1  UNL     1      -7.740  -3.441  -3.163  1.00  0.00           H  
HETATM   57  H2  UNL     1      -5.797  -1.994  -3.793  1.00  0.00           H  
HETATM   58  H3  UNL     1      -6.360  -2.202  -2.094  1.00  0.00           H  
HETATM   59  H4  UNL     1      -4.168  -3.874  -3.474  1.00  0.00           H  
HETATM   60  H5  UNL     1      -4.593  -2.359  -0.338  1.00  0.00           H  
HETATM   61  H6  UNL     1      -5.327  -0.974   0.809  1.00  0.00           H  
HETATM   62  H7  UNL     1      -7.075   1.238   1.953  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.460   2.712   2.840  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.124   4.151   3.586  1.00  0.00           H  
HETATM   65  H10 UNL     1      -0.856   5.891   5.261  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.375   8.234   3.783  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.503   7.609   0.717  1.00  0.00           H  
HETATM   68  H13 UNL     1       0.904   4.521  -0.087  1.00  0.00           H  
HETATM   69  H14 UNL     1       2.713   2.302   0.101  1.00  0.00           H  
HETATM   70  H15 UNL     1       3.506   4.212  -2.538  1.00  0.00           H  
HETATM   71  H16 UNL     1       5.425   3.722  -1.266  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.635   2.553  -0.193  1.00  0.00           H  
HETATM   73  H18 UNL     1       3.766   4.263   0.914  1.00  0.00           H  
HETATM   74  H19 UNL     1       3.841   2.453  -3.878  1.00  0.00           H  
HETATM   75  H20 UNL     1       5.897   2.368  -3.020  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.446   0.034  -3.169  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.433   0.367  -3.780  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.426   0.108  -1.553  1.00  0.00           H  
HETATM   79  H24 UNL     1       1.518  -1.461  -0.638  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.494  -1.897   1.200  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.904  -3.890   0.967  1.00  0.00           H  
HETATM   82  H27 UNL     1       5.939  -2.837  -0.443  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.764  -4.866  -1.170  1.00  0.00           H  
HETATM   84  H29 UNL     1       3.696  -3.583   2.588  1.00  0.00           H  
HETATM   85  H30 UNL     1       3.750  -5.443   1.311  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.462  -2.960   2.695  1.00  0.00           H  
HETATM   87  H32 UNL     1       1.513  -3.909   0.069  1.00  0.00           H  
HETATM   88  H33 UNL     1       0.975  -0.952   1.484  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.385  -0.864   3.195  1.00  0.00           H  
HETATM   90  H35 UNL     1      -1.009   0.192  -0.544  1.00  0.00           H  
HETATM   91  H36 UNL     1      -1.805  -3.413  -0.798  1.00  0.00           H  
HETATM   92  H37 UNL     1      -3.128  -4.272   1.423  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.807  -5.304   0.139  1.00  0.00           H  
HETATM   94  H39 UNL     1      -2.758  -6.370  -1.313  1.00  0.00           H  
HETATM   95  H40 UNL     1      -5.601  -4.033  -0.768  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.237  -5.459  -3.156  1.00  0.00           H  
CONECT    1    2   56
CONECT    2    3   57   58
CONECT    3    4   54   59
CONECT    4    5
CONECT    5    6   50   60
CONECT    6    7
CONECT    7    8    8   49
CONECT    8    9   61
CONECT    9   10   11   11
CONECT   10   62
CONECT   11   12   63
CONECT   12   13   13   49
CONECT   13   14
CONECT   14   15   24   24
CONECT   15   16   16   23
CONECT   16   17   64
CONECT   17   18   19   19
CONECT   18   65
CONECT   19   20   21
CONECT   20   66
CONECT   21   22   23   23
CONECT   22   67
CONECT   23   68
CONECT   24   25   48
CONECT   25   26
CONECT   26   27   35   69
CONECT   27   28
CONECT   28   29   31   70
CONECT   29   30   71   72
CONECT   30   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   35   76
CONECT   34   77
CONECT   35   36   78
CONECT   36   37
CONECT   37   38   46   79
CONECT   38   39
CONECT   39   40   42   80
CONECT   40   41   81   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   46   86
CONECT   45   87
CONECT   46   47   88
CONECT   47   89
CONECT   48   49   49   90
CONECT   50   51   52   91
CONECT   51   92
CONECT   52   53   54   93
CONECT   53   94
CONECT   54   55   95
CONECT   55   96
END

HMDB0039118
     RDKit          3D
Delphinidin 3-sophoroside 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -6.8059   -3.7100   -3.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -2.7408   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -3.3380   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.3049   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -2.2440   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.0806   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.1321    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.1404    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.8700    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    0.7922    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    1.9168    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.9266    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.8811    1.7939 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.8910    2.9878    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    4.1646    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    4.7137    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    5.9000    3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    6.3945    4.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    6.5727    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    7.7867    2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    6.0708    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    6.7248    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    4.8609    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.0367    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.9753   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.9973   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    3.0208   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    3.2517   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    3.4339   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    4.4873    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    2.0842   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.7618   -2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.9260   -2.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.2060   -3.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.6612   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.0681   -0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.2609   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2673   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -2.7574    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.5318    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -4.6442   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.5371    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -4.8053    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -2.8546    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4451    0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.3700    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.7454    2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.9644    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.9436    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -3.4822   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -3.4355    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.6938   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -5.4299   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -4.3663   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -5.5020   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7401   -3.4409   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7975   -1.9938   -3.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601   -2.2023   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -3.8744   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -2.3588   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -0.9735    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    1.2382    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    2.7120    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    4.1508    3.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    5.8907    5.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    8.2344    3.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    7.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    4.5206   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    2.3023    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    4.2124   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    3.7218   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.5527   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    4.2630    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    2.4532   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    2.3679   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.0343   -3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.3668   -3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.1082   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.4609   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.8968    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -3.8901    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -2.8366   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -4.8659   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -3.5834    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -5.4433    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.9603    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.9094    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.9519    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -0.8643    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.1923   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -3.4128   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -4.2721    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -5.3036    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -6.3701   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -4.0327   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -5.4590   -3.1565 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  2  0
  5 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  3  1  0
 49  7  1  0
 49 12  1  0
 23 15  1  0
 35 26  1  0
 46 37  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  0
 16 64  1  0
 18 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 39 80  1  0
 40 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
 47 89  1  0
 48 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
M  CHG  1  13   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Delphinidin 3-sophoroside-5-glucoside	HMDB
Delphinidin 5-glucoside 3-sophoroside	HMDB

Chemical Formula

C₃₃H₄₁O₂₂

Average Molecular Weight

789.6654

Monoisotopic Molecular Weight

789.208947996

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

Traditional Name

CAS Registry Number

36547-37-2

SMILES

OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1

InChI Key

JKIDZSBNUJBLGC-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
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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: HMDB0039118)
Cytoplasm (HMDB: HMDB0039118)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039118)

Source

Exogenous

Food

Food (HMDB: HMDB0039118)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039118)
Fabaceae (HMDB: HMDB0039118)

Not Available

Nutrient (HMDB: HMDB0039118)

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	5.88 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-4.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	371.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.8 m³·mol⁻¹	ChemAxon
Polarizability	74.48 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]+	273.791	30932474
DeepCCS	[M-H]-	271.717	30932474
DeepCCS	[M-2H]-	305.114	30932474
DeepCCS	[M+Na]+	279.704	30932474
AllCCS	[M+H]+	255.6	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	255.7	32859911
AllCCS	[M+Na]+	255.8	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	259.4	32859911
AllCCS	[M+HCOO]-	263.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	6328.4	Standard polar	33892256
Delphinidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	6662.6	Standard non polar	33892256
Delphinidin 3-sophoroside 5-glucoside	OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	7274.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 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 - Delphinidin 3-sophoroside 5-glucoside GC-MS (TMS_1_14) - 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 - Delphinidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-0006-0100000900-04831fb7fef5d6deece7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-014r-0301000900-64d068ec4ea3c9adf120	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-03di-4900001100-61c626c7f32312743897	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 10V, Negative-QTOF	splash10-000i-1211000900-658db80a139cdf1d9445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 20V, Negative-QTOF	splash10-002r-4912000700-01fe4e062c69afabf823	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 40V, Negative-QTOF	splash10-004l-8920001000-ee757cda98852790842f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 10V, Positive-QTOF	splash10-00g0-0000005900-464b86531601992ae078	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 20V, Positive-QTOF	splash10-004i-0100109400-72b2acf97a1207d33c8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-sophoroside 5-glucoside 40V, Positive-QTOF	splash10-01ti-3600109100-3e02f089f1778d883054	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018628

KNApSAcK ID

C00006716

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

74977047

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 Delphinidin 3-sophoroside 5-glucoside (HMDB0039118)

MOL for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

3D MOL for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

3D SDF for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

3D-SDF for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

PDB for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

3D PDB for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

SMILES for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

INCHI for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

Structure for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

3D Structure for HMDB0039118 (Delphinidin 3-sophoroside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra