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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:41:16 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041763

Secondary Accession Numbers

HMDB41763

Metabolite Identification

Common Name

Peonidin 3-diglucoside 5-glucoside

Description

Peonidin 3-diglucoside 5-glucoside 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. Based on a literature review a significant number of articles have been published on Peonidin 3-diglucoside 5-glucoside.

Structure

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

  Mrv0541 02271201312D          

 55 60  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 28 16  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 12  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
M  CHG  1  22   1
M  END

HMDB0041763
     RDKit          3D
Peonidin 3-diglucoside 5-glucoside
 98103  0  0  0  0  0  0  0  0999 V2000
    2.1390    5.4396   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.4650   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    6.2194   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    4.8869   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6009   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    3.2788   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.1756   -0.7833 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.5046    2.0609   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    2.0191   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    0.8571   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    0.7862   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.3223   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.3254   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.4330   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -2.7363   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2142   -2.9988   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.3781   -1.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0206   -4.8244   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -4.5118   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -5.1961   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3243   -5.9657    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -4.2816    1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0569   -3.6786    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -3.2173    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7263   -3.7510    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.8952   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.9282   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.1487   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.1914   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.1791   -0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3199    1.4239    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.4887    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6604    1.1991    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.5235    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -0.3061    1.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5131   -1.6149    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.2896    1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4490   -3.7992    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -4.1116    2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.8422    2.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9332   -2.5142    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -0.3774    1.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8316    0.2785    3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.2680    0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    0.1641   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.6415    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2474   -1.5570    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.2665   -1.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2371   -0.3584   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.1210   -1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7625    1.1651   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    5.6873   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    7.0028   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    7.2648   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.5701   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    4.8400    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    5.7995   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    4.7083   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.1256   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    2.9408   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996    1.6189   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.2481   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -3.3877   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -4.5620   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -5.9320   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -4.2887   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -4.4155   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017   -5.8702   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -6.0787    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -4.8310    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891   -4.4125    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -2.3936    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -3.2680    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.0149   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2100    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.0603    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.9178    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    2.0206    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -0.4146   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -1.9968    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -4.0521    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -4.2960    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -4.0911    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -2.0205    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -1.9081    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -0.1983    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    1.1542    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.3682    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.0092   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.2879    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.0530   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.0075   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5694   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.9352   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    2.0841   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    5.5018   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    7.8288   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    9.3170   -1.0711 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 44 35  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 22 70  1  1
 23 71  1  0
 24 72  1  1
 25 73  1  0
 27 74  1  0
 30 75  1  1
 32 76  1  1
 33 77  1  0
 33 78  1  0
 35 79  1  6
 37 80  1  6
 38 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  1
 41 85  1  0
 42 86  1  6
 43 87  1  0
 44 88  1  1
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  1
 51 95  1  0
 52 96  1  0
 53 97  1  0
 55 98  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02271201312D          

 55 60  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 28 16  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 12  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0041763

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-36,39-47H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1

> <INCHI_KEY>
CTPVRNHONLVYJU-ZZEFOAGVSA-O

> <FORMULA>
C34H43O21

> <MOLECULAR_WEIGHT>
787.6926

> <EXACT_MASS>
787.229683438

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
75.18456489202607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-4.3613000000000035

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.398737628131801

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661495807911997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
340.74

> <JCHEM_REFRACTIVITY>
185.29750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041763
     RDKit          3D
Peonidin 3-diglucoside 5-glucoside
 98103  0  0  0  0  0  0  0  0999 V2000
    2.1390    5.4396   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.4650   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    6.2194   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    4.8869   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6009   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    3.2788   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.1756   -0.7833 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.5046    2.0609   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    2.0191   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    0.8571   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    0.7862   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.3223   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.3254   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.4330   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -2.7363   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2142   -2.9988   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.3781   -1.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0206   -4.8244   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -4.5118   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -5.1961   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3243   -5.9657    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -4.2816    1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0569   -3.6786    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -3.2173    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7263   -3.7510    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.8952   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.9282   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.1487   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.1914   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.1791   -0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3199    1.4239    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.4887    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6604    1.1991    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.5235    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -0.3061    1.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5131   -1.6149    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.2896    1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4490   -3.7992    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -4.1116    2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.8422    2.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9332   -2.5142    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -0.3774    1.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8316    0.2785    3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.2680    0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    0.1641   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.6415    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2474   -1.5570    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.2665   -1.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2371   -0.3584   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.1210   -1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7625    1.1651   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    5.6873   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    7.0028   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    7.2648   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.5701   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    4.8400    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    5.7995   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    4.7083   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.1256   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    2.9408   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996    1.6189   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.2481   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -3.3877   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -4.5620   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -5.9320   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -4.2887   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -4.4155   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017   -5.8702   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -6.0787    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -4.8310    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891   -4.4125    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -2.3936    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -3.2680    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.0149   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2100    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.0603    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.9178    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    2.0206    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -0.4146   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -1.9968    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -4.0521    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -4.2960    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -4.0911    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -2.0205    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -1.9081    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -0.1983    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    1.1542    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.3682    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.0092   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.2879    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.0530   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.0075   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5694   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.9352   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    2.0841   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    5.5018   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    7.8288   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    9.3170   -1.0711 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 44 35  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 22 70  1  1
 23 71  1  0
 24 72  1  1
 25 73  1  0
 27 74  1  0
 30 75  1  1
 32 76  1  1
 33 77  1  0
 33 78  1  0
 35 79  1  6
 37 80  1  6
 38 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  1
 41 85  1  0
 42 86  1  6
 43 87  1  0
 44 88  1  1
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  1
 51 95  1  0
 52 96  1  0
 53 97  1  0
 55 98  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   2.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   3.710   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   4.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.020   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   6.790   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   6.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   4.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   3.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   2.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   1.400   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   1.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   2.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   1.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -0.140   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002   2.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   3.710   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336   4.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   4.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   3.710   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   4.480   0.000  0.00  0.00           O+1
HETATM   23  O   UNK     0      -9.336  -0.140   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.669  -0.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -2.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -3.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -2.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -0.910   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -3.220   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.336  -4.760   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003  -3.220   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.003  -0.140   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337  -0.910   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667  -0.910   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667  -2.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -3.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -2.450   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -0.910   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.140   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -0.140   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -3.220   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -4.760   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  -3.220   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -4.760   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335  -7.070   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  -8.610   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -9.380   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -8.610   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667  -7.070   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001  -6.300   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334  -6.300   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  -9.380   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001 -10.920   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.668  -9.380   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.668 -10.920   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   39                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   28                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   10                                                       
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   16   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   12   38   34                                                  
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   44                                                       
CONECT   44   43   50                                                       
CONECT   45   46   50                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   44   49   45                                                  
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54   46   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0041763
HETATM    1  C1  UNL     1       2.139   5.440  -0.679  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.206   6.465  -0.779  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.163   6.219  -0.806  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.590   4.887  -0.719  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.934   4.601  -0.741  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.513   3.279  -0.635  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.835   3.176  -0.783  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.505   2.061  -0.716  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.873   2.019  -0.882  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.598   0.857  -0.817  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.957   0.786  -0.980  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.886  -0.322  -0.568  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.519  -0.325  -0.395  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.748  -1.433  -0.144  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.182  -2.736  -0.096  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.214  -2.999  -1.053  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.145  -4.378  -1.290  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.021  -4.824  -2.417  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.338  -4.512  -2.116  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.420  -5.196  -0.066  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.324  -5.966   0.322  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.806  -4.282   1.065  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.057  -3.679   0.859  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.721  -3.217   1.207  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.726  -3.751   2.021  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.820   0.895  -0.473  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.453   0.928  -0.310  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.762   2.149  -0.390  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.398   2.191  -0.233  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.520   1.179  -0.047  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.320   1.424   1.046  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.360   0.489   1.237  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.660   1.199   1.459  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.724   0.523   1.698  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.518  -0.306   1.040  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.513  -1.615   1.535  1.00  0.00           O  
HETATM   37  C24 UNL     1       6.621  -2.290   1.085  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.449  -3.799   1.162  1.00  0.00           C  
HETATM   39  O14 UNL     1       6.223  -4.112   2.494  1.00  0.00           O  
HETATM   40  C26 UNL     1       7.763  -1.842   2.003  1.00  0.00           C  
HETATM   41  O15 UNL     1       8.933  -2.514   1.735  1.00  0.00           O  
HETATM   42  C27 UNL     1       7.918  -0.377   1.775  1.00  0.00           C  
HETATM   43  O16 UNL     1       7.832   0.279   3.030  1.00  0.00           O  
HETATM   44  C28 UNL     1       6.923   0.268   0.890  1.00  0.00           C  
HETATM   45  O17 UNL     1       7.311   0.164  -0.433  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.299  -0.641   0.307  1.00  0.00           C  
HETATM   47  O18 UNL     1       1.247  -1.557   0.690  1.00  0.00           O  
HETATM   48  C30 UNL     1       2.103  -0.266  -1.147  1.00  0.00           C  
HETATM   49  O19 UNL     1       3.237  -0.358  -1.916  1.00  0.00           O  
HETATM   50  C31 UNL     1       1.491   1.121  -1.267  1.00  0.00           C  
HETATM   51  O20 UNL     1       0.762   1.165  -2.439  1.00  0.00           O  
HETATM   52  C32 UNL     1      -2.774   5.687  -0.851  1.00  0.00           C  
HETATM   53  C33 UNL     1      -2.385   7.003  -0.938  1.00  0.00           C  
HETATM   54  C34 UNL     1      -1.018   7.265  -0.913  1.00  0.00           C  
HETATM   55  O21 UNL     1      -0.563   8.570  -0.997  1.00  0.00           O  
HETATM   56  H1  UNL     1       1.933   4.840   0.236  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.184   5.800  -0.610  1.00  0.00           H  
HETATM   58  H3  UNL     1       2.017   4.708  -1.522  1.00  0.00           H  
HETATM   59  H4  UNL     1       0.132   4.126  -0.646  1.00  0.00           H  
HETATM   60  H5  UNL     1      -6.388   2.941  -1.073  1.00  0.00           H  
HETATM   61  H6  UNL     1      -8.500   1.619  -1.161  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.462  -1.248  -0.507  1.00  0.00           H  
HETATM   63  H8  UNL     1      -3.350  -3.388  -0.486  1.00  0.00           H  
HETATM   64  H9  UNL     1      -4.073  -4.562  -1.586  1.00  0.00           H  
HETATM   65  H10 UNL     1      -5.862  -5.932  -2.517  1.00  0.00           H  
HETATM   66  H11 UNL     1      -5.654  -4.289  -3.334  1.00  0.00           H  
HETATM   67  H12 UNL     1      -7.803  -4.416  -3.007  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.302  -5.870  -0.251  1.00  0.00           H  
HETATM   69  H14 UNL     1      -4.318  -6.079   1.322  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.825  -4.831   2.029  1.00  0.00           H  
HETATM   71  H16 UNL     1      -7.689  -4.413   0.656  1.00  0.00           H  
HETATM   72  H17 UNL     1      -5.211  -2.394   1.791  1.00  0.00           H  
HETATM   73  H18 UNL     1      -3.660  -3.268   2.888  1.00  0.00           H  
HETATM   74  H19 UNL     1      -1.930   0.015  -0.119  1.00  0.00           H  
HETATM   75  H20 UNL     1      -0.015   0.210   0.012  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.098   0.060   2.270  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.503   1.918   2.375  1.00  0.00           H  
HETATM   78  H23 UNL     1       3.774   2.021   0.655  1.00  0.00           H  
HETATM   79  H24 UNL     1       5.167  -0.415  -0.030  1.00  0.00           H  
HETATM   80  H25 UNL     1       6.905  -1.997   0.061  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.560  -4.052   0.551  1.00  0.00           H  
HETATM   82  H27 UNL     1       7.339  -4.296   0.723  1.00  0.00           H  
HETATM   83  H28 UNL     1       7.095  -4.091   2.962  1.00  0.00           H  
HETATM   84  H29 UNL     1       7.392  -2.020   3.037  1.00  0.00           H  
HETATM   85  H30 UNL     1       9.654  -1.908   1.443  1.00  0.00           H  
HETATM   86  H31 UNL     1       8.974  -0.198   1.394  1.00  0.00           H  
HETATM   87  H32 UNL     1       8.328   1.154   2.993  1.00  0.00           H  
HETATM   88  H33 UNL     1       6.910   1.368   1.120  1.00  0.00           H  
HETATM   89  H34 UNL     1       7.292   1.009  -0.909  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.176  -1.288   0.371  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.031  -2.053  -0.150  1.00  0.00           H  
HETATM   92  H37 UNL     1       1.360  -1.007  -1.566  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.494   0.569  -2.185  1.00  0.00           H  
HETATM   94  H39 UNL     1       2.209   1.935  -1.124  1.00  0.00           H  
HETATM   95  H40 UNL     1       0.849   2.084  -2.825  1.00  0.00           H  
HETATM   96  H41 UNL     1      -3.854   5.502  -0.872  1.00  0.00           H  
HETATM   97  H42 UNL     1      -3.070   7.829  -1.020  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.232   9.317  -1.071  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   62
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   63
CONECT   16   17
CONECT   17   18   20   64
CONECT   18   19   65   66
CONECT   19   67
CONECT   20   21   22   68
CONECT   21   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   72
CONECT   25   73
CONECT   26   27
CONECT   27   28   28   74
CONECT   28   29
CONECT   29   30
CONECT   30   31   50   75
CONECT   31   32
CONECT   32   33   46   76
CONECT   33   34   77   78
CONECT   34   35
CONECT   35   36   44   79
CONECT   36   37
CONECT   37   38   40   80
CONECT   38   39   81   82
CONECT   39   83
CONECT   40   41   42   84
CONECT   41   85
CONECT   42   43   44   86
CONECT   43   87
CONECT   44   45   88
CONECT   45   89
CONECT   46   47   48   90
CONECT   47   91
CONECT   48   49   50   92
CONECT   49   93
CONECT   50   51   94
CONECT   51   95
CONECT   52   53   96
CONECT   53   54   54   97
CONECT   54   55
CONECT   55   98
END

HMDB0041763
     RDKit          3D
Peonidin 3-diglucoside 5-glucoside
 98103  0  0  0  0  0  0  0  0999 V2000
    2.1390    5.4396   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.4650   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    6.2194   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    4.8869   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    4.6009   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    3.2788   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.1756   -0.7833 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.5046    2.0609   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    2.0191   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    0.8571   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    0.7862   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.3223   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.3254   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.4330   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -2.7363   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2142   -2.9988   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.3781   -1.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0206   -4.8244   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -4.5118   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -5.1961   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3243   -5.9657    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -4.2816    1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0569   -3.6786    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -3.2173    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7263   -3.7510    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.8952   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.9282   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.1487   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.1914   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.1791   -0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3199    1.4239    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.4887    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6604    1.1991    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.5235    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -0.3061    1.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5131   -1.6149    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.2896    1.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4490   -3.7992    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -4.1116    2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.8422    2.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9332   -2.5142    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -0.3774    1.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8316    0.2785    3.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.2680    0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    0.1641   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.6415    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2474   -1.5570    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.2665   -1.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2371   -0.3584   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.1210   -1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7625    1.1651   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    5.6873   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    7.0028   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    7.2648   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    8.5701   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    4.8400    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    5.7995   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    4.7083   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.1256   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    2.9408   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996    1.6189   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.2481   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -3.3877   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -4.5620   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -5.9320   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -4.2887   -3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8031   -4.4155   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017   -5.8702   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -6.0787    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -4.8310    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891   -4.4125    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -2.3936    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -3.2680    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.0149   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2100    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.0603    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.9178    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    2.0206    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -0.4146   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046   -1.9968    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -4.0521    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -4.2960    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -4.0911    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -2.0205    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -1.9081    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -0.1983    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    1.1542    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.3682    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.0092   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -1.2879    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.0530   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.0075   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5694   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.9352   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    2.0841   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    5.5018   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    7.8288   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    9.3170   -1.0711 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 44 35  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  6
 21 69  1  0
 22 70  1  1
 23 71  1  0
 24 72  1  1
 25 73  1  0
 27 74  1  0
 30 75  1  1
 32 76  1  1
 33 77  1  0
 33 78  1  0
 35 79  1  6
 37 80  1  6
 38 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  1
 41 85  1  0
 42 86  1  6
 43 87  1  0
 44 88  1  1
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  1
 51 95  1  0
 52 96  1  0
 53 97  1  0
 55 98  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Peonidin 3-O-diglucoside 5-O-glucoside	HMDB

Chemical Formula

C₃₄H₄₃O₂₁

Average Molecular Weight

787.6926

Monoisotopic Molecular Weight

787.229683438

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-36,39-47H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 17542615)

Cellular substructure

Extracellular (HMDB: HMDB0041763)
Cytoplasm (HMDB: HMDB0041763)

Source

Exogenous

Exogenous (HMDB: HMDB0041763)

Food

Food (HMDB: HMDB0041763)

Endogenous

Plant

Plant (HMDB: HMDB0041763)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041763)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.13 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-4.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	340.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.3 m³·mol⁻¹	ChemAxon
Polarizability	75.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.201	30932474
DeepCCS	[M-H]-	249.548	30932474
DeepCCS	[M-2H]-	283.583	30932474
DeepCCS	[M+Na]+	257.358	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	258.2	32859911
AllCCS	[M+NH4]+	258.5	32859911
AllCCS	[M+Na]+	258.5	32859911
AllCCS	[M-H]-	255.2	32859911
AllCCS	[M+Na-2H]-	259.3	32859911
AllCCS	[M+HCOO]-	263.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-diglucoside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	5914.9	Standard polar	33892256
Peonidin 3-diglucoside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	6287.3	Standard non polar	33892256
Peonidin 3-diglucoside 5-glucoside	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1	7046.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-diglucoside 5-glucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 10V, Positive-QTOF	splash10-0o91-0013907300-824a4f106737da1dffbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 20V, Positive-QTOF	splash10-0w29-0118904000-57a8221b57582c2ccc07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 40V, Positive-QTOF	splash10-0w29-0549301000-842ac52b4bbda3f1d622	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 10V, Positive-QTOF	splash10-016r-0000104900-5194def8646b8f19b89b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 20V, Positive-QTOF	splash10-0fvr-2302206900-2328baba429b80bcb0d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-diglucoside 5-glucoside 40V, Positive-QTOF	splash10-0002-1900712000-b2dc6dff37cff432d404	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 736	17542615	details

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

FDB029934

KNApSAcK ID

Not Available

Chemspider ID

8065632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753202

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Peonidin 3-diglucoside 5-glucoside (HMDB0041763)

MOL for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

3D MOL for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

3D SDF for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

3D-SDF for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

PDB for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

3D PDB for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

SMILES for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

INCHI for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

Structure for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

3D Structure for HMDB0041763 (Peonidin 3-diglucoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra