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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:41:10 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041762

Secondary Accession Numbers

HMDB41762

Metabolite Identification

Common Name

Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside

Description

Naringenin 4'-O-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Naringenin 4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02271201312D          

 67 73  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
   -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
   -0.7145    0.7500    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
    1.4289   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0749    0.0000 O   0  0  0  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
    2.1434   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -6.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -6.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1999    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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 27 15  1  1  0  0  0
 22 23  1  0  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 39 33  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 40  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
 66 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0041762
     RDKit          3D
Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glu...
116122  0  0  0  0  0  0  0  0999 V2000
   -5.8712   -7.2147    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -7.5988   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -6.6383   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -5.2959   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -4.3346   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -2.9388   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -2.6885   -0.8186 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1348   -1.5297   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570   -1.3308   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -0.0815   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991    0.1430   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124    0.9679   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.8242   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.8073    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    3.0913    0.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9628    4.1029   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    5.1405   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7189    6.1889   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    6.7984   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    5.6579    1.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3802    5.5778    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    4.9384    2.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9176    5.5486    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    3.4608    1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8531    2.7372    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.4680   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.6719    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.9702    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.0170    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -2.8776    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1591   -2.6481    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -3.8580    2.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0268   -3.8135    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -5.0118    4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -4.3867    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1102   -5.6786    2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -4.3873    0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6657   -4.7312   -0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -2.9626    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0635   -2.5347   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.6292   -1.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5934   -0.2685   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.4481   -1.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5001    1.8765   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.6348   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    2.3201    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.3561    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    3.0683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    4.0933    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    4.8635    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540    5.9002   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    6.6771   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    6.4464    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458    7.2215    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    5.4264    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    5.1573    2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458    4.6396    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.3943   -2.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6962    1.2558   -2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -1.0387   -2.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6544   -1.2411   -3.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.8975   -2.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1633   -3.2043   -2.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -4.8140   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -6.1511   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -7.0948   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -8.4267   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -6.4504   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945   -6.8531    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -8.0994    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -4.9849    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -2.2037   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0657    0.0579   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824    1.9620   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    3.2098    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    4.6210   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    7.0050   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    5.7808   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    7.4846   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    6.7281    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149    5.2651    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    5.0919    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    6.5267    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    3.1180    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779    3.1995    3.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.1425    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -3.9539    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -4.6029    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.9784    4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -3.5631    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -5.6609    4.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -3.7633    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -5.7708    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -5.0679    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -5.2275   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282   -0.0375   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0311    2.3798   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 89  1  0
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 52104  1  0
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 58108  1  6
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 60110  1  1
 61111  1  0
 62112  1  6
 63113  1  0
 64114  1  0
 65115  1  0
 67116  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02271201312D          

 67 73  0  0  1  0            999 V2000
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 50 40  1  1  0  0  0
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 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0041762

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[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/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(36(56)32(52)28(14-45)65-43)67-42-38(58)35(55)33(53)29(66-42)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
HFNKXOBZVJNMRG-FRWPPZSRSA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.8348

> <EXACT_MASS>
949.261377496

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
90.71925932456776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-1.2320000000000046

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.337462644727445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263281523082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
387.27000000000004

> <JCHEM_REFRACTIVITY>
228.82700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041762
     RDKit          3D
Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glu...
116122  0  0  0  0  0  0  0  0999 V2000
   -5.8712   -7.2147    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -7.5988   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -6.6383   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -5.2959   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -4.3346   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -2.9388   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -2.6885   -0.8186 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1348   -1.5297   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570   -1.3308   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -0.0815   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991    0.1430   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
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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                                  
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HETATM   62  O   UNK     0       9.336 -14.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.003 -12.460   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.668  -9.380   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.668  -7.840   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.335  -7.070   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001  -7.840   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   21                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   27                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   10                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   15   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   11   39                                                       
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   33   38   34                                                  
CONECT   40   38   50                                                       
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
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   40   49   45                                                  
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54   46   55                                                       
CONECT   55   54   66                                                       
CONECT   56   57   61                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56   64                                                  
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   61   65                                                       
CONECT   65   64   66                                                       
CONECT   66   55   65   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0041762
HETATM    1  C1  UNL     1      -5.871  -7.215   0.548  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.658  -7.599  -0.065  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.709  -6.638  -0.437  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.865  -5.296  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.911  -4.335  -0.621  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.297  -2.939  -0.453  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.567  -2.688  -0.819  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -5.135  -1.530  -0.764  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.457  -1.331  -1.150  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.993  -0.081  -1.058  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.299   0.143  -1.432  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.212   0.968  -0.583  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.915   0.824  -0.195  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.100   1.807   0.283  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.504   3.091   0.570  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.963   4.103  -0.260  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.904   5.140  -0.179  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.719   6.189  -1.228  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.472   6.798  -1.134  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.052   5.658   1.212  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.380   5.578   1.688  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.153   4.938   2.199  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.918   5.549   2.306  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.077   3.461   1.992  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.853   2.737   2.904  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.369  -0.468  -0.295  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.098  -0.672   0.082  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.470  -1.970   0.025  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.202  -2.017   0.453  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.263  -2.878   0.818  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.159  -2.648   2.202  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.663  -3.858   2.618  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.027  -3.813   4.100  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.533  -5.012   4.556  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.833  -4.387   1.874  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.110  -5.679   2.238  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.550  -4.387   0.352  1.00  0.00           C  
HETATM   38  O14 UNL     1       2.666  -4.731  -0.347  1.00  0.00           O  
HETATM   39  C25 UNL     1       1.046  -2.963   0.100  1.00  0.00           C  
HETATM   40  O15 UNL     1       1.063  -2.535  -1.200  1.00  0.00           O  
HETATM   41  C26 UNL     1       2.073  -1.629  -1.455  1.00  0.00           C  
HETATM   42  O16 UNL     1       1.593  -0.268  -1.455  1.00  0.00           O  
HETATM   43  C27 UNL     1       2.797   0.448  -1.262  1.00  0.00           C  
HETATM   44  C28 UNL     1       2.500   1.876  -0.930  1.00  0.00           C  
HETATM   45  O17 UNL     1       3.676   2.635  -0.653  1.00  0.00           O  
HETATM   46  C29 UNL     1       4.495   2.320   0.425  1.00  0.00           C  
HETATM   47  O18 UNL     1       4.169   1.356   1.141  1.00  0.00           O  
HETATM   48  C30 UNL     1       5.691   3.068   0.730  1.00  0.00           C  
HETATM   49  C31 UNL     1       6.120   4.093   0.022  1.00  0.00           C  
HETATM   50  C32 UNL     1       7.332   4.863   0.320  1.00  0.00           C  
HETATM   51  C33 UNL     1       7.654   5.900  -0.556  1.00  0.00           C  
HETATM   52  C34 UNL     1       8.792   6.677  -0.312  1.00  0.00           C  
HETATM   53  C35 UNL     1       9.605   6.446   0.773  1.00  0.00           C  
HETATM   54  O19 UNL     1      10.746   7.221   1.021  1.00  0.00           O  
HETATM   55  C36 UNL     1       9.291   5.426   1.638  1.00  0.00           C  
HETATM   56  O20 UNL     1      10.070   5.157   2.731  1.00  0.00           O  
HETATM   57  C37 UNL     1       8.146   4.640   1.397  1.00  0.00           C  
HETATM   58  C38 UNL     1       3.606   0.394  -2.571  1.00  0.00           C  
HETATM   59  O21 UNL     1       4.696   1.256  -2.429  1.00  0.00           O  
HETATM   60  C39 UNL     1       4.051  -1.039  -2.751  1.00  0.00           C  
HETATM   61  O22 UNL     1       4.654  -1.241  -3.986  1.00  0.00           O  
HETATM   62  C40 UNL     1       2.774  -1.897  -2.722  1.00  0.00           C  
HETATM   63  O23 UNL     1       3.163  -3.204  -2.840  1.00  0.00           O  
HETATM   64  C41 UNL     1      -1.791  -4.814  -1.196  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.582  -6.151  -1.407  1.00  0.00           C  
HETATM   66  C43 UNL     1      -2.531  -7.095  -1.035  1.00  0.00           C  
HETATM   67  O24 UNL     1      -2.340  -8.427  -1.234  1.00  0.00           O  
HETATM   68  H1  UNL     1      -6.380  -6.450  -0.094  1.00  0.00           H  
HETATM   69  H2  UNL     1      -5.694  -6.853   1.593  1.00  0.00           H  
HETATM   70  H3  UNL     1      -6.557  -8.099   0.662  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.814  -4.985   0.220  1.00  0.00           H  
HETATM   72  H5  UNL     1      -6.998  -2.204  -1.510  1.00  0.00           H  
HETATM   73  H6  UNL     1      -9.066   0.058  -0.775  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.682   1.962  -0.528  1.00  0.00           H  
HETATM   75  H8  UNL     1      -5.604   3.210   0.459  1.00  0.00           H  
HETATM   76  H9  UNL     1      -5.887   4.621  -0.426  1.00  0.00           H  
HETATM   77  H10 UNL     1      -5.477   7.005  -1.081  1.00  0.00           H  
HETATM   78  H11 UNL     1      -4.859   5.781  -2.262  1.00  0.00           H  
HETATM   79  H12 UNL     1      -3.438   7.485  -1.873  1.00  0.00           H  
HETATM   80  H13 UNL     1      -4.779   6.728   1.233  1.00  0.00           H  
HETATM   81  H14 UNL     1      -6.915   5.265   0.904  1.00  0.00           H  
HETATM   82  H15 UNL     1      -4.638   5.092   3.215  1.00  0.00           H  
HETATM   83  H16 UNL     1      -3.011   6.527   2.114  1.00  0.00           H  
HETATM   84  H17 UNL     1      -3.032   3.118   2.109  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.778   3.200   3.775  1.00  0.00           H  
HETATM   86  H19 UNL     1      -2.493   0.142   0.448  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.644  -3.954   0.943  1.00  0.00           H  
HETATM   88  H21 UNL     1      -0.171  -4.603   2.523  1.00  0.00           H  
HETATM   89  H22 UNL     1       1.740  -2.978   4.329  1.00  0.00           H  
HETATM   90  H23 UNL     1       0.128  -3.563   4.724  1.00  0.00           H  
HETATM   91  H24 UNL     1       0.855  -5.661   4.874  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.744  -3.763   1.999  1.00  0.00           H  
HETATM   93  H26 UNL     1       3.022  -5.771   2.662  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.696  -5.068   0.232  1.00  0.00           H  
HETATM   95  H28 UNL     1       2.366  -5.227  -1.173  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.812  -2.342   0.680  1.00  0.00           H  
HETATM   97  H30 UNL     1       2.788  -1.594  -0.579  1.00  0.00           H  
HETATM   98  H31 UNL     1       3.428  -0.038  -0.509  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.844   1.954  -0.033  1.00  0.00           H  
HETATM  100  H33 UNL     1       2.031   2.380  -1.813  1.00  0.00           H  
HETATM  101  H34 UNL     1       6.311   2.799   1.602  1.00  0.00           H  
HETATM  102  H35 UNL     1       5.494   4.348  -0.837  1.00  0.00           H  
HETATM  103  H36 UNL     1       7.020   6.082  -1.410  1.00  0.00           H  
HETATM  104  H37 UNL     1       9.059   7.487  -0.979  1.00  0.00           H  
HETATM  105  H38 UNL     1      10.936   7.969   0.342  1.00  0.00           H  
HETATM  106  H39 UNL     1       9.820   4.401   3.351  1.00  0.00           H  
HETATM  107  H40 UNL     1       7.905   3.843   2.081  1.00  0.00           H  
HETATM  108  H41 UNL     1       3.007   0.774  -3.405  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.567   0.784  -2.638  1.00  0.00           H  
HETATM  110  H43 UNL     1       4.705  -1.308  -1.912  1.00  0.00           H  
HETATM  111  H44 UNL     1       5.653  -1.289  -3.887  1.00  0.00           H  
HETATM  112  H45 UNL     1       2.193  -1.542  -3.619  1.00  0.00           H  
HETATM  113  H46 UNL     1       3.812  -3.286  -3.574  1.00  0.00           H  
HETATM  114  H47 UNL     1      -1.037  -4.134  -1.532  1.00  0.00           H  
HETATM  115  H48 UNL     1      -0.674  -6.534  -1.870  1.00  0.00           H  
HETATM  116  H49 UNL     1      -3.020  -9.099  -0.970  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   74
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   75
CONECT   16   17
CONECT   17   18   20   76
CONECT   18   19   77   78
CONECT   19   79
CONECT   20   21   22   80
CONECT   21   81
CONECT   22   23   24   82
CONECT   23   83
CONECT   24   25   84
CONECT   25   85
CONECT   26   27
CONECT   27   28   28   86
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   87
CONECT   31   32
CONECT   32   33   35   88
CONECT   33   34   89   90
CONECT   34   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   96
CONECT   40   41
CONECT   41   42   62   97
CONECT   42   43
CONECT   43   44   58   98
CONECT   44   45   99  100
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49   49  101
CONECT   49   50  102
CONECT   50   51   51   57
CONECT   51   52  103
CONECT   52   53   53  104
CONECT   53   54   55
CONECT   54  105
CONECT   55   56   57   57
CONECT   56  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63  112
CONECT   63  113
CONECT   64   65  114
CONECT   65   66   66  115
CONECT   66   67
CONECT   67  116
END

HMDB0041762
     RDKit          3D
Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glu...
116122  0  0  0  0  0  0  0  0999 V2000
   -5.8712   -7.2147    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -7.5988   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -6.6383   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -5.2959   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -4.3346   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -2.9388   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -2.6885   -0.8186 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.1348   -1.5297   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570   -1.3308   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -0.0815   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991    0.1430   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124    0.9679   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.8242   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.8073    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    3.0913    0.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9628    4.1029   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    5.1405   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7189    6.1889   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    6.7984   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    5.6579    1.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3802    5.5778    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    4.9384    2.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9176    5.5486    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    3.4608    1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8531    2.7372    2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.4680   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.6719    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.9702    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.0170    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -2.8776    0.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1591   -2.6481    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -3.8580    2.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0268   -3.8135    4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -5.0118    4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -4.3867    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1102   -5.6786    2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -4.3873    0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6657   -4.7312   -0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -2.9626    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0635   -2.5347   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.6292   -1.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5934   -0.2685   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.4481   -1.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5001    1.8765   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.6348   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    2.3201    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.3561    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    3.0683    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    4.0933    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    4.8635    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540    5.9002   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    6.6771   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    6.4464    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458    7.2215    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    5.4264    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    5.1573    2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458    4.6396    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.3943   -2.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6962    1.2558   -2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -1.0387   -2.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6544   -1.2411   -3.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.8975   -2.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1633   -3.2043   -2.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -4.8140   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -6.1511   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -7.0948   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -8.4267   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -6.4504   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945   -6.8531    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -8.0994    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -4.9849    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -2.2037   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0657    0.0579   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824    1.9620   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    3.2098    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    4.6210   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    7.0050   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    5.7808   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    7.4846   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    6.7281    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149    5.2651    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    5.0919    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    6.5267    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    3.1180    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779    3.1995    3.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.1425    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -3.9539    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -4.6029    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.9784    4.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -3.5631    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -5.6609    4.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -3.7633    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -5.7708    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -5.0679    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -5.2275   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -2.3423    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -1.5941   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -0.0375   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.9542   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.3798   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    2.7992    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    4.3482   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197    6.0823   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    7.4871   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    7.9689    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197    4.4010    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    3.8433    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.7740   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672    0.7838   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.3079   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -1.2885   -3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.5418   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -3.2856   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -4.1338   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -6.5336   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -9.0989   -0.9700 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
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 12 13  1  0
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 15 16  1  0
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 64114  1  0
 65115  1  0
 67116  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Peonidin 3-O-(2-O-(6-O-(e)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-O-beta-D-glucoside	HMDB
Peonidin 3-(2-(6-(e)-caffeoyl-b-D-glucosyl)-b-D-glucoside) 5-b-D-glucoside	Generator
Peonidin 3-(2-(6-(e)-caffeoyl-β-D-glucosyl)-β-D-glucoside) 5-β-D-glucoside	Generator

Chemical Formula

C₄₃H₄₉O₂₄

Average Molecular Weight

949.8348

Monoisotopic Molecular Weight

949.261377496

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[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/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(36(56)32(52)28(14-45)65-43)67-42-38(58)35(55)33(53)29(66-42)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

InChI Key

HFNKXOBZVJNMRG-FRWPPZSRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Chromone
O-glycosyl compound
Chromane
1-benzopyran
Benzopyran
Phenol ether
Aryl ketone
Phenoxy compound
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Oxane
Benzenoid
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041762)

Excreta

Biofluid or Excreta

Urine (PMID: 15277754)

Cellular substructure

Extracellular (HMDB: HMDB0041762)
Cytoplasm (HMDB: HMDB0041762)

Source

Exogenous

Food

Food (HMDB: HMDB0041762)

Endogenous

Plant

Plant (HMDB: HMDB0041762)

Not Available

Nutrient (HMDB: HMDB0041762)

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	0.52 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	387.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	228.83 m³·mol⁻¹	ChemAxon
Polarizability	90.72 Å³	ChemAxon
Number of Rings	7	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]+	277.223	30932474
DeepCCS	[M-H]-	275.499	30932474
DeepCCS	[M-2H]-	309.531	30932474
DeepCCS	[M+Na]+	283.552	30932474
AllCCS	[M+H]+	279.4	32859911
AllCCS	[M+H-H2O]+	279.9	32859911
AllCCS	[M+NH4]+	278.9	32859911
AllCCS	[M+Na]+	278.7	32859911
AllCCS	[M-H]-	269.5	32859911
AllCCS	[M+Na-2H]-	274.8	32859911
AllCCS	[M+HCOO]-	280.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 10V, Positive-QTOF	splash10-03dj-0102903202-bddd5cd4837a2ae6900e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 20V, Positive-QTOF	splash10-0ik9-0204902000-dfce147e7b663dd1a2f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 40V, Positive-QTOF	splash10-0ik9-0425900000-a44dbc7c3b5e0b96ace0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 10V, Positive-QTOF	splash10-01t9-0100209002-e8943122ca969a2d1737	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 20V, Positive-QTOF	splash10-056r-0401139002-c1555897e111baa754ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside 40V, Positive-QTOF	splash10-0002-0900111101-8f984a935fd8a284c029	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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 738	15277754	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

FDB029929

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91312540

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-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside (HMDB0041762)

MOL for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

3D MOL for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

3D SDF for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

3D-SDF for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

PDB for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

3D PDB for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

SMILES for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

INCHI for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

Structure for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

3D Structure for HMDB0041762 (Peonidin 3-(2-(6-(E)-caffeoyl-beta-D-glucosyl)-beta-D-glucoside) 5-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra