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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:38:04 UTC

Update Date

2021-09-23 21:38:06 UTC

HMDB ID

HMDB0302904

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pelargonidin 3,5-di-O-glucoside

Description

Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin .

Structure

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


  Mrv0541 05061307172D          

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

HMDB0302904
     RDKit          3D
Pelargonidin 3,5-di-O-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.3063   -3.2111    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -2.0284    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.5646    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -1.3345    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.7800   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.5963   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4577   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.0102    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9311    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.4616    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.1077    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -0.5401    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.2056   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -1.9640   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.3197   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -1.1069   -2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -3.2071    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.8813    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9361    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -3.4445    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.5005    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -1.1887    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.4061    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    3.7816    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    4.6739    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    4.1782    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    3.2620    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.6310    0.1361 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3368    2.8188   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    3.4117   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    4.8136   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    5.4910   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    4.8107   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    5.4945   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    3.4429   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7469   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.3264   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.5879   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.7698   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.3875   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.7109   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.4126   -1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -3.2578    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2687    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -2.1944    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.6788   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.1830   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.0589    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.1191    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -1.3779    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.7996   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -2.9391   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.4423   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.8985   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -4.6078    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -3.5134    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.4363    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.3630    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -1.1538    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.0646    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    4.9981    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    5.2236    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    5.3955   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    6.5744   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840    5.7148   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.8627   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.6810   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.2819   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.0682   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.2776   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -4.3667   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.6743   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -2.9107   -1.5098 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 29  7  1  0
 36 30  1  0
 27  9  1  0
 21 12  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
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 26 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
M  CHG  1  28   1
M  END


  Mrv0541 05061307172D          

 42 46  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 14  1  0  0  0  0
 38 25  2  0  0  0  0
 39 15  1  0  0  0  0
 39 26  1  0  0  0  0
 40 16  1  0  0  0  0
 40 27  1  0  0  0  0
 41 17  1  0  0  0  0
 41 26  1  0  0  0  0
 42 18  1  0  0  0  0
 42 27  1  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
HMDB0302904

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1

> <INCHI_KEY>
SLCKJKWFULXZBD-UHFFFAOYSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.2276120732687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-1.9919000000000002

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369900666728402

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6600037875215214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
146.42100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302904
     RDKit          3D
Pelargonidin 3,5-di-O-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.3063   -3.2111    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -2.0284    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.5646    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -1.3345    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.7800   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.5963   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4577   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.0102    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9311    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.4616    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.1077    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -0.5401    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.2056   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -1.9640   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.3197   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -1.1069   -2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -3.2071    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.8813    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9361    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -3.4445    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.5005    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -1.1887    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.4061    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    3.7816    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    4.6739    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    4.1782    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    3.2620    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.6310    0.1361 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3368    2.8188   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    3.4117   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    4.8136   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    5.4910   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    4.8107   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    5.4945   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    3.4429   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7469   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.3264   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.5879   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.7698   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.3875   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.7109   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.4126   -1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -3.2578    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2687    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -2.1944    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.6788   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.1830   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.0589    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.1191    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -1.3779    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.7996   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -2.9391   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.4423   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.8985   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -4.6078    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -3.5134    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.4363    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.3630    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -1.1538    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.0646    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    4.9981    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    5.2236    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    5.3955   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    6.5744   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840    5.7148   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.8627   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.6810   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.2819   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.0682   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.2776   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -4.3667   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.6743   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -2.9107   -1.5098 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 29  7  1  0
 36 30  1  0
 27  9  1  0
 21 12  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
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 26 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
M  CHG  1  28   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5   12   14                                                       
CONECT    6   12   15                                                       
CONECT    7   13   16                                                       
CONECT    8   17   28                                                       
CONECT    9   18   29                                                       
CONECT   10    1    2   25                                                  
CONECT   11    3    4   30                                                  
CONECT   12    5    6   31                                                  
CONECT   13    7   14   15                                                  
CONECT   14    5   13   38                                                  
CONECT   15    6   13   39                                                  
CONECT   16    7   25   40                                                  
CONECT   17    8   19   41                                                  
CONECT   18    9   20   42                                                  
CONECT   19   17   21   32                                                  
CONECT   20   18   22   33                                                  
CONECT   21   19   23   34                                                  
CONECT   22   20   24   35                                                  
CONECT   23   21   26   36                                                  
CONECT   24   22   27   37                                                  
CONECT   25   10   16   38                                                  
CONECT   26   23   39   41                                                  
CONECT   27   24   40   42                                                  
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   14   25                                                       
CONECT   39   15   26                                                       
CONECT   40   16   27                                                       
CONECT   41   17   26                                                       
CONECT   42   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302904
HETATM    1  O1  UNL     1      -4.306  -3.211   1.912  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.921  -2.028   1.444  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.148  -1.565   0.228  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.841  -1.334   0.648  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.038  -0.780  -0.363  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.079   0.596  -0.318  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.071   1.458  -0.093  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.242   1.010   0.138  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.240   1.931   0.363  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.541   1.462   0.591  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.719   0.108   0.572  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.940  -0.540   0.778  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.241  -1.206  -0.414  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.421  -1.964  -0.270  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.884  -2.320  -1.663  1.00  0.00           C  
HETATM   16  O6  UNL     1       6.119  -1.107  -2.343  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.025  -3.207   0.496  1.00  0.00           C  
HETATM   18  O7  UNL     1       6.135  -3.881   0.997  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.988  -2.936   1.535  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.726  -3.445   1.192  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.891  -1.500   1.949  1.00  0.00           C  
HETATM   22  O9  UNL     1       4.830  -1.189   2.929  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.511   2.406   0.811  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.235   3.782   0.812  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.273   4.674   1.043  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.941   4.178   0.582  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.916   3.262   0.353  1.00  0.00           C  
HETATM   28  O11 UNL     1      -0.302   3.631   0.136  1.00  0.00           O1+
HETATM   29  C18 UNL     1      -1.337   2.819  -0.091  1.00  0.00           C  
HETATM   30  C19 UNL     1      -2.643   3.412  -0.316  1.00  0.00           C  
HETATM   31  C20 UNL     1      -2.732   4.814  -0.278  1.00  0.00           C  
HETATM   32  C21 UNL     1      -3.913   5.491  -0.476  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.083   4.811  -0.724  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.278   5.494  -0.924  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.006   3.443  -0.763  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.794   2.747  -0.560  1.00  0.00           C  
HETATM   37  C25 UNL     1      -2.452  -1.326  -1.725  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.497  -0.588  -2.270  1.00  0.00           O  
HETATM   39  C26 UNL     1      -2.860  -2.770  -1.529  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.124  -3.387  -2.747  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.199  -2.711  -0.779  1.00  0.00           C  
HETATM   42  O15 UNL     1      -5.207  -2.413  -1.681  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.488  -3.258   2.867  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.797  -1.269   2.264  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.982  -2.194   1.256  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.646  -0.679  -0.173  1.00  0.00           H  
HETATM   47  H5  UNL     1      -1.030  -1.183  -0.185  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.466  -0.059   0.139  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.804   0.119   0.968  1.00  0.00           H  
HETATM   50  H8  UNL     1       6.199  -1.378   0.259  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.041  -2.800  -2.184  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.804  -2.939  -1.643  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.474  -0.442  -1.706  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.567  -3.899  -0.267  1.00  0.00           H  
HETATM   55  H13 UNL     1       5.807  -4.608   1.565  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.295  -3.513   2.457  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.582  -3.436   0.217  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.891  -1.363   2.428  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.439  -1.154   3.837  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.522   2.065   0.990  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.780   4.998   0.216  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.692   5.224   0.575  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.829   5.396  -0.084  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.980   6.574  -0.446  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.884   5.715  -0.141  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.905   2.863  -0.956  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.799   1.681  -0.602  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.564  -1.282  -2.378  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.834  -1.068  -3.053  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.088  -3.278  -0.935  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.113  -4.367  -2.653  1.00  0.00           H  
HETATM   72  H30 UNL     1      -4.380  -3.674  -0.305  1.00  0.00           H  
HETATM   73  H31 UNL     1      -6.034  -2.911  -1.510  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   37   47
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   48
CONECT    9   10   10   27
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   49
CONECT   13   14
CONECT   14   15   17   50
CONECT   15   16   51   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   21   56
CONECT   20   57
CONECT   21   22   58
CONECT   22   59
CONECT   23   24   24   60
CONECT   24   25   26
CONECT   25   61
CONECT   26   27   27   62
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   36
CONECT   31   32   63
CONECT   32   33   33   64
CONECT   33   34   35
CONECT   34   65
CONECT   35   36   36   66
CONECT   36   67
CONECT   37   38   39   68
CONECT   38   69
CONECT   39   40   41   70
CONECT   40   71
CONECT   41   42   72
CONECT   42   73
END

HMDB0302904
     RDKit          3D
Pelargonidin 3,5-di-O-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.3063   -3.2111    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -2.0284    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -1.5646    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -1.3345    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.7800   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.5963   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4577   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.0102    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9311    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.4616    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.1077    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -0.5401    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.2056   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -1.9640   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.3197   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -1.1069   -2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -3.2071    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.8813    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9361    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -3.4445    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.5005    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -1.1887    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.4061    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    3.7816    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    4.6739    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    4.1782    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    3.2620    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.6310    0.1361 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3368    2.8188   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    3.4117   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    4.8136   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    5.4910   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    4.8107   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    5.4945   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    3.4429   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7469   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.3264   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.5879   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.7698   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.3875   -2.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.7109   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.4126   -1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -3.2578    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2687    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -2.1944    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.6788   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.1830   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.0589    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    0.1191    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -1.3779    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.7996   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -2.9391   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.4423   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.8985   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -4.6078    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -3.5134    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.4363    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.3630    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -1.1538    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.0646    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    4.9981    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    5.2236    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    5.3955   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    6.5744   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840    5.7148   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    2.8627   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.6810   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.2819   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.0682   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.2776   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -4.3667   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.6743   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -2.9107   -1.5098 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  3  1  0
 29  7  1  0
 36 30  1  0
 27  9  1  0
 21 12  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
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 26 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Monardin	HMDB
Pelargonidin 3,5-di-beta-D-glucopyranoside	HMDB
Pelargonidin 3,5-di-beta-D-glucoside	HMDB
Pelargonidin 3,5-diglucoside	HMDB
Pelargonidin 3,5-O-diglucoside	HMDB
Pelargonin?	HMDB
Punicin	HMDB
Salvinin?	HMDB

Chemical Formula

C₂₇H₃₁O₁₅

Average Molecular Weight

595.526

Monoisotopic Molecular Weight

595.166295322

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1

InChI Key

SLCKJKWFULXZBD-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0302904)
Extracellular (HMDB: HMDB0302904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0302904)

Source

Exogenous

Food

Food (HMDB: HMDB0302904)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Endogenous

Plant

Plant (HMDB: HMDB0302904)
Fabaceae (HMDB: HMDB0302904)

Not Available

Nutrient (HMDB: HMDB0302904)

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	-0.03	ALOGPS
logP	-2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.42 m³·mol⁻¹	ChemAxon
Polarizability	57.23 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]+	230.45	32859911
AllCCS	[M+H-H2O]+	229.152	32859911
AllCCS	[M+Na]+	231.948	32859911
AllCCS	[M+NH4]+	231.619	32859911
AllCCS	[M-H]-	224.712	32859911
AllCCS	[M+Na-2H]-	226.687	32859911
AllCCS	[M+HCOO]-	228.998	32859911
DeepCCS	[M+H]+	222.393	30932474
DeepCCS	[M-H]-	220.299	30932474
DeepCCS	[M-2H]-	253.537	30932474
DeepCCS	[M+Na]+	228.679	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3,5-di-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-3200290000-fe532b788bbd3b5c1c55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pelargonidin 3,5-di-O-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0f7k-5600019000-9bfbe34f78724f25c912	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 10V, Positive-QTOF	splash10-0002-0100090000-d94cb821b08dff209302	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 20V, Positive-QTOF	splash10-002f-1300090000-f244bfc01288bd309b67	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 40V, Positive-QTOF	splash10-03dl-6900110000-232e91e00a2fb6bce629	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 10V, Negative-QTOF	splash10-0006-1200090000-f61e126c43ba63b0a318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 20V, Negative-QTOF	splash10-0006-4600090000-ce17e67ab86a777a6911	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3,5-di-O-glucoside 40V, Negative-QTOF	splash10-0006-9100300000-b7fcc6d38e753cf91e35	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pelargonin

METLIN ID

Not Available

PubChem Compound

4999763

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 Pelargonidin 3,5-di-O-glucoside (HMDB0302904)

MOL for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

3D MOL for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

3D SDF for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

3D-SDF for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

PDB for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

3D PDB for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

SMILES for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

INCHI for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

Structure for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

3D Structure for HMDB0302904 (Pelargonidin 3,5-di-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra