MiMeDB: Showing metabocard for Delphinidin 3-sambubioside (MMDBc0053055)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:12:58 UTC

Update Date

2025-01-16 05:30:45 UTC

Metabolite ID

MMDBc0053055

Metabolite Identification

Common Name

Delphinidin 3-sambubioside

Description

Delphinidin 3-sambubioside is found in black chokeberry. Delphinidin 3-sambubioside is isolated from Hibiscus sabdariffa (roselle).

Structure

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


  Mrv1652309042000392D          

 42 46  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
    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
    2.8579    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
    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
    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
    5.0013   -2.8875    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
    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
    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
    7.8592    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
    5.0013    2.0625    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
    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    5.0013   -3.7125    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
    6.4302   -2.8875    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
    4.2868    3.3000    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
    7.1447    0.0000    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
    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
    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
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 39 15  2  0  0  0  0
 39 23  1  0  0  0  0
 40 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 24  1  0  0  0  0
 42 25  1  0  0  0  0
M  CHG  1  39   1
M  END

HMDB0038003
     RDKit          3D
Delphinidin 3-sambubioside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.1575    4.8088   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    3.8898   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    3.1780   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.3081    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9707    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.5714   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.0033    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1946    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.7769    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.9743    4.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5643    4.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.5563    5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -1.9489    4.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -2.5378    5.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.7442    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1639    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.9774    1.2622 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.9954   -0.4188    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2886   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.1493   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.2495   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.6945   -4.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.0836   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    0.0173   -4.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.5318   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.8761   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.6188   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.5708   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.4946   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.7490   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -0.7349   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -2.0141   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -2.3215   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.2415   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2900    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.7646    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0840    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.0831    1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3005   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5329   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.6159   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.5315   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    5.5321   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    3.2217   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    4.4765    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.9761   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.4603    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.1084    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.7083    5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7159    6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -2.8252    5.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.0394    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    0.4179   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.7706   -5.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.2374   -4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.2039   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.9784   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.5197   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.5619   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.0918   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -2.7750   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -3.3405    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -2.8334   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -0.3388    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.0509    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -2.0189    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.3589    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.7470   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.7085   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.5148   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    3.3234   -3.1401 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 27 19  1  0
 37 30  1  0
 16  9  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  17   1
M  END


  Mrv1652309042000392D          

 42 46  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
    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
    2.8579    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
    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
    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
    5.0013   -2.8875    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
    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
    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
    7.8592    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
    5.0013    2.0625    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
    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    5.0013   -3.7125    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
    6.4302   -2.8875    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
    4.2868    3.3000    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
    7.1447    0.0000    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
    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
    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
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 39 15  2  0  0  0  0
 39 23  1  0  0  0  0
 40 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 24  1  0  0  0  0
 42 25  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
MMDBc0053055

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1

> <INCHI_KEY>
TWYYVOVDSNRIJM-UHFFFAOYSA-O

> <FORMULA>
C26H29O16

> <MOLECULAR_WEIGHT>
597.4989

> <EXACT_MASS>
597.14555988

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39435726168077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.3416000000000003

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.293529135205345

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366606855198211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
144.6892

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038003
     RDKit          3D
Delphinidin 3-sambubioside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.1575    4.8088   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    3.8898   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    3.1780   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.3081    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9707    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.5714   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.0033    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1946    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.7769    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.9743    4.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5643    4.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.5563    5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -1.9489    4.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -2.5378    5.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.7442    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1639    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.9774    1.2622 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.9954   -0.4188    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2886   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.1493   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.2495   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.6945   -4.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.0836   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    0.0173   -4.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.5318   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.8761   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.6188   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.5708   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.4946   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.7490   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -0.7349   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -2.0141   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -2.3215   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.2415   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2900    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.7646    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0840    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.0831    1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3005   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5329   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.6159   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.5315   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    5.5321   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    3.2217   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    4.4765    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.9761   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.4603    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.1084    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.7083    5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7159    6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -2.8252    5.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.0394    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    0.4179   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.7706   -5.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.2374   -4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.2039   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.9784   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.5197   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.5619   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.0918   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -2.7750   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -3.3405    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -2.8334   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -0.3388    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.0509    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -2.0189    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.3589    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.7470   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.7085   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.5148   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    3.3234   -3.1401 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 27 19  1  0
 37 30  1  0
 16  9  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   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      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   11                                                       
CONECT    4    9   15                                                       
CONECT    5   10   16                                                       
CONECT    6   17   27                                                       
CONECT    7   14   38                                                       
CONECT    8    1    2   23                                                  
CONECT    9    3    4   28                                                  
CONECT   10    5   11   15                                                  
CONECT   11    3   10   29                                                  
CONECT   12    1   18   30                                                  
CONECT   13    2   18   31                                                  
CONECT   14    7   19   32                                                  
CONECT   15    4   10   39                                                  
CONECT   16    5   23   40                                                  
CONECT   17    6   20   41                                                  
CONECT   18   12   13   33                                                  
CONECT   19   14   22   34                                                  
CONECT   20   17   21   35                                                  
CONECT   21   20   24   36                                                  
CONECT   22   19   25   37                                                  
CONECT   23    8   16   39                                                  
CONECT   24   21   26   42                                                  
CONECT   25   22   38   42                                                  
CONECT   26   24   40   41                                                  
CONECT   27    6                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38    7   25                                                       
CONECT   39   15   23                                                       
CONECT   40   16   26                                                       
CONECT   41   17   26                                                       
CONECT   42   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0038003
HETATM    1  O1  UNL     1      -2.157   4.809  -1.384  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.943   3.890  -0.357  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.621   3.178  -0.483  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.462   2.308   0.541  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.435   0.971   0.216  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.861   0.571  -0.059  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.747  -0.003   0.800  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.436  -0.195   2.126  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.341  -0.777   2.990  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.036  -0.974   4.332  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.788  -0.564   4.771  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.946  -1.556   5.186  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.177  -1.949   4.704  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.109  -2.538   5.550  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.470  -1.744   3.352  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.557  -1.164   2.509  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.833  -0.977   1.262  1.00  0.00           O1+
HETATM   18  C12 UNL     1       2.995  -0.419   0.378  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.475  -0.289  -0.987  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.721   0.149  -2.026  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.307   0.249  -3.290  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.562   0.694  -4.370  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.631  -0.084  -3.519  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.207   0.017  -4.773  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.409  -0.532  -2.467  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.741  -0.876  -2.655  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.813  -0.619  -1.249  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.362   0.571  -0.860  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.681   0.495  -0.452  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.235  -0.749  -0.447  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.322  -0.735  -1.326  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.853  -2.014  -1.439  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.629  -2.321  -0.181  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.007  -2.242  -0.445  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.312  -1.290   0.853  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.704  -1.765   2.120  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.813  -1.084   0.927  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.580  -0.083   1.848  1.00  0.00           O  
HETATM   39  C25 UNL     1      -1.135   1.300  -2.116  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.325   1.533  -2.834  1.00  0.00           O  
HETATM   41  C26 UNL     1      -0.506   2.616  -1.851  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.940   3.531  -2.836  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.495   5.532  -1.398  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.814   3.222  -0.357  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.974   4.476   0.585  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.169   3.976  -0.386  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.746   0.460   1.189  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.493   0.108   2.527  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.566  -0.708   5.747  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.714  -1.716   6.245  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.006  -2.825   5.204  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.423  -2.039   2.942  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.684   0.418  -1.945  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.974   0.771  -5.287  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.175  -0.237  -4.887  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.324  -1.204  -1.901  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.459  -0.978  -0.433  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.101  -0.520  -1.091  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.566  -1.562  -0.773  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.554  -2.092  -2.301  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.065  -2.775  -1.644  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.380  -3.341   0.214  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.166  -2.833  -1.229  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.860  -0.339   0.670  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.163  -1.051   2.640  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.376  -2.019   1.303  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.061  -0.359   2.626  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.488   0.747  -2.847  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.085   1.708  -2.241  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.604   2.515  -2.094  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.835   3.323  -3.140  1.00  0.00           H  
CONECT    1    2   43
CONECT    2    3   44   45
CONECT    3    4   41   46
CONECT    4    5
CONECT    5    6   28   47
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   48
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   49
CONECT   12   13   13   50
CONECT   13   14   15
CONECT   14   51
CONECT   15   16   16   52
CONECT   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   53
CONECT   21   22   23   23
CONECT   22   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   57
CONECT   28   29   39   58
CONECT   29   30
CONECT   30   31   37   59
CONECT   31   32
CONECT   32   33   60   61
CONECT   33   34   35   62
CONECT   34   63
CONECT   35   36   37   64
CONECT   36   65
CONECT   37   38   66
CONECT   38   67
CONECT   39   40   41   68
CONECT   40   69
CONECT   41   42   70
CONECT   42   71
END

HMDB0038003
     RDKit          3D
Delphinidin 3-sambubioside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.1575    4.8088   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    3.8898   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    3.1780   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.3081    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9707    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.5714   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.0033    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1946    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.7769    2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -0.9743    4.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5643    4.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.5563    5.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -1.9489    4.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -2.5378    5.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.7442    3.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1639    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.9774    1.2622 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.9954   -0.4188    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2886   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.1493   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.2495   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.6945   -4.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.0836   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    0.0173   -4.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.5318   -2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -0.8761   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.6188   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.5708   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.4946   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.7490   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -0.7349   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -2.0141   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -2.3215   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0066   -2.2415   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2900    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.7646    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.0840    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.0831    1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.3005   -2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5329   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.6159   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.5315   -2.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    5.5321   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    3.2217   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    4.4765    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.9761   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.4603    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    0.1084    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.7083    5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7159    6.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -2.8252    5.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.0394    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    0.4179   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.7706   -5.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.2374   -4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.2039   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.9784   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.5197   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.5619   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -2.0918   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -2.7750   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -3.3405    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -2.8334   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -0.3388    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -1.0509    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -2.0189    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.3589    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.7470   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.7085   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.5148   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    3.3234   -3.1401 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 18  7  1  0
 27 19  1  0
 37 30  1  0
 16  9  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 20 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
M  CHG  1  17   1
M  END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₉O₁₆

Average Mass

597.4989

Monoisotopic Mass

597.14555988

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1

InChI Key

TWYYVOVDSNRIJM-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

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
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
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.38 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	56.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g29-4310190000-07034cbfde8669968cf9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-5501019000-7ed86a8099f4e9eefe53	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, positive	splash10-0udi-0009030000-f6e83589594565a0796a	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, negative	splash10-0udi-0009030000-ec619dcf5b9d8e6ba8d4	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0200090000-0c92e8c6397f35d91f16	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1620090000-c207bb922678ddd956b6	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-6901010000-b36cd6dcb86812366448	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2621090000-3f796cc854cc29b6b220	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-2900010000-2c908969f74e5185990e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-56165ef0ad8c103e578e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0001190000-f46cb434278f5c4314e6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-0306950000-a079fc43dd5f4deecc0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01dr-8694030000-0334554a2b4efe2589d2	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0038003

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB017201

KNApSAcK ID

C00006704

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

74977035

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Delphinidin 3-sambubioside (MMDBc0053055)

MOL for #<Metabolite:0x00007fca080249f8>

3D MOL for #<Metabolite:0x00007fca080249f8>

3D SDF for #<Metabolite:0x00007fca080249f8>

3D-SDF for #<Metabolite:0x00007fca080249f8>

PDB for #<Metabolite:0x00007fca080249f8>

3D PDB for #<Metabolite:0x00007fca080249f8>

SMILES for #<Metabolite:0x00007fca080249f8>

INCHI for #<Metabolite:0x00007fca080249f8>

Structure for #<Metabolite:0x00007fca080249f8>

3D Structure for #<Metabolite:0x00007fca080249f8>