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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:33:21 UTC

Update Date

2021-09-24 03:33:21 UTC

HMDB ID

HMDB0303649

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-rutinoside

Description

Peonidin 3-rutinoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-rutinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-rutinoside can be found in a number of food items such as european plum, blackcurrant, lima bean, and french plantain, which makes peonidin 3-rutinoside a potential biomarker for the consumption of these food products.

Structure

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

Peonidin 3-O-rutinoside
  Mrv1652309241722282D          

 53 57  0  0  1  0            999 V2000
   -6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0012   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
 48 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  6  0  0  0
M  CHG  1  25   1
M  END

HMDB0303649
     RDKit          3D
Peonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -7.6827    3.5814    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    4.3692    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    3.7575   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    2.4123    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.7793   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    0.3391    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.2292    0.5783 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1508   -1.4992    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253   -1.9771    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -3.3174    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.8032    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -4.1886    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -3.6895    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -4.5544    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.3656    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.8075    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.4468   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.0922   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.5292   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4706    0.0661   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.5907   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6994    0.1421    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.4622    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.2101    0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8518    0.7131    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.4003    0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0752    1.2471   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    0.7772    1.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7518    0.6382    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.2680    2.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4620    0.1828    4.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.7234    2.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4120   -0.7771    3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.6623   -1.9568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -1.5362   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.2545   -2.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3311   -1.4036   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.3495   -2.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2124   -0.6861   -3.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.5299   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    3.9017   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    4.4774   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    5.8543   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    4.1893    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963    3.0769    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    2.7837    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    1.8450    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633   -1.3234    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -4.1531    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -5.2193    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -5.5455    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -2.4323   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.5958   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.6354   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.2625    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.1719   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.0641    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -0.6764    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    1.4318    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    2.2247   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.6646   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.7742    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   -0.2803    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.1527    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.5797    4.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -1.7553    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.3455    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3483   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.0247   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.2315   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.3836   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.7057   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.5163   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    2.0914   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    4.4565   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    6.4104   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 17  6  1  0
 38 19  1  0
 15  8  1  0
 32 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  1
 21 54  1  1
 22 55  1  0
 22 56  1  0
 24 57  1  1
 26 58  1  1
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  6
 33 67  1  0
 34 68  1  6
 35 69  1  0
 36 70  1  1
 37 71  1  0
 38 72  1  1
 39 73  1  0
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   7   1
M  END

Peonidin 3-O-rutinoside
  Mrv1652309241722282D          

 53 57  0  0  1  0            999 V2000
   -6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0012   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
 48 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  6  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
HMDB0303649

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1

> <INCHI_KEY>
ONQVTPMFYSRRLL-HUJUZFAXSA-O

> <FORMULA>
C28H33O15

> <MOLECULAR_WEIGHT>
609.5526

> <EXACT_MASS>
609.181945386

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.80628464277825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.6123999999999983

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538787108639916

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552464605778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
151.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303649
     RDKit          3D
Peonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -7.6827    3.5814    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    4.3692    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    3.7575   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    2.4123    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.7793   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    0.3391    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.2292    0.5783 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1508   -1.4992    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253   -1.9771    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -3.3174    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.8032    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -4.1886    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -3.6895    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -4.5544    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.3656    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.8075    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.4468   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.0922   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.5292   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4706    0.0661   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.5907   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6994    0.1421    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.4622    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.2101    0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8518    0.7131    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.4003    0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0752    1.2471   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    0.7772    1.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7518    0.6382    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.2680    2.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4620    0.1828    4.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.7234    2.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4120   -0.7771    3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.6623   -1.9568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -1.5362   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.2545   -2.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3311   -1.4036   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.3495   -2.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2124   -0.6861   -3.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.5299   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    3.9017   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    4.4774   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    5.8543   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    4.1893    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963    3.0769    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    2.7837    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    1.8450    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633   -1.3234    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -4.1531    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -5.2193    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -5.5455    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -2.4323   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.5958   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.6354   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.2625    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.1719   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.0641    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -0.6764    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    1.4318    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    2.2247   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.6646   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.7742    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   -0.2803    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.1527    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.5797    4.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -1.7553    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.3455    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3483   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.0247   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.2315   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.3836   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.7057   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.5163   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    2.0914   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    4.4565   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    6.4104   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 17  6  1  0
 38 19  1  0
 15  8  1  0
 32 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  1
 21 54  1  1
 22 55  1  0
 22 56  1  0
 24 57  1  1
 26 58  1  1
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  6
 33 67  1  0
 34 68  1  6
 35 69  1  0
 36 70  1  1
 37 71  1  0
 38 72  1  1
 39 73  1  0
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Peonidin 3-O-rutinoside                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0     -12.003  -8.470   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0     -10.669 -10.780   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      -9.336  -8.470   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   51                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   45                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   42                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   15   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27                                                       
CONECT   36   12   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    9   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    5   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48    2   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0303649
HETATM    1  C1  UNL     1      -7.683   3.581   0.830  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.647   4.369   0.274  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.443   3.758  -0.068  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.253   2.412   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.050   1.779  -0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.978   0.339   0.048  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.060  -0.229   0.578  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -5.151  -1.499   0.866  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.325  -1.977   1.414  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.486  -3.317   1.743  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.665  -3.803   2.294  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.422  -4.189   1.507  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.262  -3.690   0.961  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.212  -4.554   0.728  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.103  -2.366   0.635  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.974  -1.808   0.089  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.886  -0.447  -0.216  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.754   0.092  -0.760  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.571  -0.529  -1.091  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.471   0.066  -0.374  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.671  -0.591  -0.520  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.699   0.142   0.315  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.952  -0.462   0.223  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.902   0.210   0.990  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.852   0.713   0.141  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.147   0.400   0.442  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.075   1.247  -0.405  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.403   0.777   1.893  1.00  0.00           C  
HETATM   29  O9  UNL     1       8.752   0.638   2.130  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.665  -0.268   2.716  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.462   0.183   4.007  1.00  0.00           O  
HETATM   32  C22 UNL     1       5.402  -0.723   2.040  1.00  0.00           C  
HETATM   33  O11 UNL     1       4.412  -0.777   3.049  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.141  -0.662  -1.957  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.215  -1.536  -2.022  1.00  0.00           O  
HETATM   36  C24 UNL     1       1.022  -1.254  -2.778  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.331  -1.404  -4.106  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.194  -0.350  -2.559  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.212  -0.686  -3.414  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.041   2.530  -0.750  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.235   3.902  -0.949  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.422   4.477  -0.606  1.00  0.00           C  
HETATM   43  O15 UNL     1      -4.578   5.854  -0.820  1.00  0.00           O  
HETATM   44  H1  UNL     1      -8.580   4.189   1.019  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.296   3.077   1.741  1.00  0.00           H  
HETATM   46  H3  UNL     1      -7.941   2.784   0.107  1.00  0.00           H  
HETATM   47  H4  UNL     1      -6.092   1.845   0.563  1.00  0.00           H  
HETATM   48  H5  UNL     1      -7.163  -1.323   1.607  1.00  0.00           H  
HETATM   49  H6  UNL     1      -8.437  -4.153   1.725  1.00  0.00           H  
HETATM   50  H7  UNL     1      -5.581  -5.219   1.774  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.225  -5.545   0.931  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.136  -2.432  -0.109  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.522  -1.596  -0.896  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.647  -1.635  -0.143  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.380   0.263   1.355  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.825   1.172  -0.112  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.386   1.064   1.475  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.317  -0.676   0.306  1.00  0.00           H  
HETATM   59  H16 UNL     1       9.055   1.432   0.109  1.00  0.00           H  
HETATM   60  H17 UNL     1       7.659   2.225  -0.656  1.00  0.00           H  
HETATM   61  H18 UNL     1       8.295   0.665  -1.315  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.010   1.774   2.140  1.00  0.00           H  
HETATM   63  H20 UNL     1       9.003  -0.280   2.448  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.348  -1.153   2.775  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.508  -0.580   4.622  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.468  -1.755   1.638  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.709  -1.346   3.802  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.427   0.348  -2.342  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.174  -2.025  -2.896  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.754  -2.232  -2.286  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.449  -2.384  -4.283  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.063   0.706  -2.700  1.00  0.00           H  
HETATM   73  H30 UNL     1      -2.121  -0.516  -3.068  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.108   2.091  -1.023  1.00  0.00           H  
HETATM   75  H32 UNL     1      -2.399   4.456  -1.382  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.843   6.410  -1.214  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16
CONECT   16   17   17   52
CONECT   17   18
CONECT   18   19
CONECT   19   20   38   53
CONECT   20   21
CONECT   21   22   34   54
CONECT   22   23   55   56
CONECT   23   24
CONECT   24   25   32   57
CONECT   25   26
CONECT   26   27   28   58
CONECT   27   59   60   61
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   72
CONECT   39   73
CONECT   40   41   74
CONECT   41   42   42   75
CONECT   42   43
CONECT   43   76
END

HMDB0303649
     RDKit          3D
Peonidin 3-rutinoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -7.6827    3.5814    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    4.3692    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432    3.7575   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    2.4123    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    1.7793   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    0.3391    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.2292    0.5783 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1508   -1.4992    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253   -1.9771    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -3.3174    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.8032    2.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -4.1886    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -3.6895    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -4.5544    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.3656    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -1.8075    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.4468   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.0922   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.5292   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4706    0.0661   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.5907   -0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6994    0.1421    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.4622    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.2101    0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8518    0.7131    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.4003    0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0752    1.2471   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    0.7772    1.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7518    0.6382    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.2680    2.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4620    0.1828    4.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.7234    2.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4120   -0.7771    3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.6623   -1.9568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -1.5362   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -1.2545   -2.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3311   -1.4036   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.3495   -2.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2124   -0.6861   -3.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    2.5299   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    3.9017   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    4.4774   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    5.8543   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    4.1893    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963    3.0769    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9407    2.7837    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    1.8450    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633   -1.3234    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -4.1531    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -5.2193    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -5.5455    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -2.4323   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.5958   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.6354   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.2625    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.1719   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.0641    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -0.6764    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    1.4318    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    2.2247   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.6646   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.7742    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032   -0.2803    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.1527    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.5797    4.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -1.7553    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.3455    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.3483   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -2.0247   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.2315   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -2.3836   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.7057   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.5163   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    2.0914   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    4.4565   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    6.4104   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 17  6  1  0
 38 19  1  0
 15  8  1  0
 32 24  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  1
 21 54  1  1
 22 55  1  0
 22 56  1  0
 24 57  1  1
 26 58  1  1
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  6
 33 67  1  0
 34 68  1  6
 35 69  1  0
 36 70  1  1
 37 71  1  0
 38 72  1  1
 39 73  1  0
 40 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃O₁₅

Average Molecular Weight

609.5526

Monoisotopic Molecular Weight

609.181945386

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1

InChI Key

ONQVTPMFYSRRLL-HUJUZFAXSA-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
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303649)

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit

Tropical fruit

Banana (FooDB: FOOD00208)
French plantain (FooDB: FOOD00436)

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Herb and spice

Herb

Rose hip (FooDB: FOOD00446)

Cereal and cereal product

Cereal

Rye (FooDB: FOOD00169)
Common wheat (FooDB: FOOD00187)

Pulse

Bean

Lima bean (FooDB: FOOD00133)

Process

Not Available

Role

Not Available

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
logP	0.77	ALOGPS
logP	-0.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.61 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	234.137	32859911
AllCCS	[M+H-H2O]+	233.0	32859911
AllCCS	[M+Na]+	235.438	32859911
AllCCS	[M+NH4]+	235.153	32859911
AllCCS	[M-H]-	228.895	32859911
AllCCS	[M+Na-2H]-	231.281	32859911
AllCCS	[M+HCOO]-	234.037	32859911
DeepCCS	[M+H]+	219.795	30932474
DeepCCS	[M-H]-	217.591	30932474
DeepCCS	[M-2H]-	251.45	30932474
DeepCCS	[M+Na]+	225.913	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 10V, Positive-QTOF	splash10-03di-0201009000-35165c5057ba45d6bb14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 20V, Positive-QTOF	splash10-0a4j-1911037000-15a0b5bfa50bd74d83d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 40V, Positive-QTOF	splash10-06rb-6911000000-2a57b843ae06734e0466	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 10V, Negative-QTOF	splash10-0a4i-4421009000-b7fe8c15d6d8790205dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 20V, Negative-QTOF	splash10-06r2-5911002000-5e4b07cb097b86e01be9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-rutinoside 40V, Negative-QTOF	splash10-0c04-9520000000-709c5bb35b480dc0683e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB017305

KNApSAcK ID

Not Available

Chemspider ID

30780113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Peonidin 3-rutinoside (HMDB0303649)

MOL for HMDB0303649 (Peonidin 3-rutinoside)

3D MOL for HMDB0303649 (Peonidin 3-rutinoside)

3D SDF for HMDB0303649 (Peonidin 3-rutinoside)

3D-SDF for HMDB0303649 (Peonidin 3-rutinoside)

PDB for HMDB0303649 (Peonidin 3-rutinoside)

3D PDB for HMDB0303649 (Peonidin 3-rutinoside)

SMILES for HMDB0303649 (Peonidin 3-rutinoside)

INCHI for HMDB0303649 (Peonidin 3-rutinoside)

Structure for HMDB0303649 (Peonidin 3-rutinoside)

3D Structure for HMDB0303649 (Peonidin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra