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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:27:44 UTC

Update Date

2021-09-23 03:27:44 UTC

HMDB ID

HMDB0301898

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-caffeoyl-rutinoside 5-glucoside

Description

Peonidin 3-caffeoyl-rutinoside 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Peonidin 3-caffeoyl-rutinoside 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-caffeoyl-rutinoside 5-glucoside can be found in potato, which makes peonidin 3-caffeoyl-rutinoside 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212262D          

 66 72  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -3.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9720   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2575   -4.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5431   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -7.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -7.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0812   -7.3659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -6.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -7.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957  -11.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812  -11.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812  -12.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957  -12.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102  -12.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102  -11.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957  -13.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332  -12.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957  -10.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -9.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -9.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -8.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -8.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 50  1  0  0  0  0
 38 18  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 34 40  1  1  0  0  0
 35 41  1  6  0  0  0
 36 42  1  1  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  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
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 47 52  1  6  0  0  0
 46 65  1  1  0  0  0
 45 53  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  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
 54 59  1  0  0  0  0
 57 60  1  0  0  0  0
 56 61  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301898
     RDKit          3D
Peonidin 3-caffeoyl-rutinoside 5-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   -0.5319   -3.1038   -4.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -2.1780   -5.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.0089   -5.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.5147   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6441   -4.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.1698   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    2.2075   -3.6454 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0369    2.7431   -2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    3.8164   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    4.4047   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    5.4865   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    3.9448   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.8599   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    2.4241    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    1.9086    2.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6097    1.3357    2.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795    0.2014    3.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5370   -0.3631    3.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    0.5482    4.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.6727    4.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0465    0.0921    4.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    2.1832    4.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4674    2.6132    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    2.8427    3.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5392    2.9014    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    2.3074   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.2541   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.6949   -2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.3277   -1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.9562   -0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2836   -0.2624    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.6783    1.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2098    0.1257    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.2127    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.6792    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1502   -0.4439    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.5705    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -1.7561    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.4975    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8103   -1.0490    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -1.7470   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -2.8709   -0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -1.2730   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -0.1264    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    0.4035    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530    1.6503    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294    2.1594    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661    1.3867    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8570    1.8571    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    0.1607    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   -0.5871   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414   -0.3228   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -0.5414   -0.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8211   -0.7654   -1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.7634   -0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7707   -1.9865   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.1157    1.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3575   -2.3328    2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -3.0220    0.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4407   -3.9204    0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -2.3526   -0.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8132   -3.1055   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.3888   -5.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    0.9237   -6.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.2576   -6.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.7225   -7.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -3.2045   -4.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -3.0040   -3.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -4.1314   -5.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.1670   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    4.1496   -3.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488    5.3651   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107    4.3945    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    1.0367    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.5776    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725   -0.6582    3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -1.2788    4.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006    0.8942    4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    0.3266    5.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.8340    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    2.4346    5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4734    3.6008    4.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    3.8135    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.1755    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    0.8883   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.8770    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -0.2499    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.3573    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.1241    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -1.7088    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -2.4500    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.0929    3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -2.5562    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.8525    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -2.4871   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -1.9104   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    0.4921    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127    2.2357    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458    3.1220    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975    2.7501    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1925   -1.5054   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60110  1  0
 61111  1  6
 62112  1  0
 63113  1  0
 64114  1  0
 66115  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241212262D          

 66 72  0  0  0  0            999 V2000
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 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301898

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,28-,29-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1

> <INCHI_KEY>
SCVFLLBHUQLDKD-NWPQTXLWSA-O

> <FORMULA>
C43H49O23

> <MOLECULAR_WEIGHT>
933.8354

> <EXACT_MASS>
933.266462874

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07221002203796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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>
1.69

> <JCHEM_LOGP>
-0.14640000000000386

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.337430930872925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660265760921759

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915458548520688

> <JCHEM_POLAR_SURFACE_AREA>
367.04

> <JCHEM_REFRACTIVITY>
227.28330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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

$$$$

HMDB0301898
     RDKit          3D
Peonidin 3-caffeoyl-rutinoside 5-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   -0.5319   -3.1038   -4.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -2.1780   -5.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.0089   -5.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.5147   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6441   -4.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.1698   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    2.2075   -3.6454 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0369    2.7431   -2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    3.8164   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    4.4047   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    5.4865   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    3.9448   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.8599   -0.2936 C   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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   64  C   UNK     0      -0.152 -16.830   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.485 -16.060   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.182 -16.060   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   21                                                  
CONECT   17    2                                                            
CONECT   18    4   38                                                       
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   26                                                            
CONECT   30   23   50                                                       
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   18   33   37                                                  
CONECT   39   37                                                            
CONECT   40   34   43                                                       
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   40                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   65                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   30   49                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   45                                                            
CONECT   54   55   59   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   54   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   46   64                                                       
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0301898
HETATM    1  C1  UNL     1      -0.532  -3.104  -4.596  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.695  -2.178  -5.603  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.385  -1.009  -5.641  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.097  -0.515  -4.559  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.791   0.644  -4.579  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.511   1.170  -3.431  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.351   2.207  -3.645  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -5.037   2.743  -2.670  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.898   3.816  -2.923  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.633   4.405  -1.924  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.491   5.486  -2.222  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.537   3.945  -0.645  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.689   2.860  -0.294  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.593   2.424   0.912  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.418   1.909   2.065  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.610   1.336   2.635  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.279   0.201   3.378  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.537  -0.363   3.953  1.00  0.00           C  
HETATM   19  O6  UNL     1      -8.180   0.548   4.795  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.299   0.673   4.431  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.047   0.092   4.243  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.243   2.183   4.496  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.467   2.613   5.025  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.932   2.843   3.189  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.539   2.901   3.061  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.965   2.307  -1.378  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.127   1.254  -1.100  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.395   0.695  -2.174  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.587  -0.328  -1.835  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.377  -0.956  -0.600  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.284  -0.262   0.010  1.00  0.00           O  
HETATM   32  C21 UNL     1      -1.198  -0.678   1.344  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.210   0.126   2.142  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.979   0.213   1.598  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.895  -0.679   1.295  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.150  -0.444   1.896  1.00  0.00           O  
HETATM   37  C24 UNL     1       3.930  -1.570   1.665  1.00  0.00           C  
HETATM   38  C25 UNL     1       4.987  -1.756   2.718  1.00  0.00           C  
HETATM   39  C26 UNL     1       4.492  -1.498   0.256  1.00  0.00           C  
HETATM   40  O14 UNL     1       5.810  -1.049   0.318  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.903  -1.747  -0.156  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.670  -2.871  -0.664  1.00  0.00           O  
HETATM   43  C28 UNL     1       8.274  -1.273  -0.107  1.00  0.00           C  
HETATM   44  C29 UNL     1       8.645  -0.126   0.389  1.00  0.00           C  
HETATM   45  C30 UNL     1       9.995   0.403   0.465  1.00  0.00           C  
HETATM   46  C31 UNL     1      10.253   1.650   1.015  1.00  0.00           C  
HETATM   47  C32 UNL     1      11.529   2.159   1.075  1.00  0.00           C  
HETATM   48  C33 UNL     1      12.566   1.387   0.566  1.00  0.00           C  
HETATM   49  O16 UNL     1      13.857   1.857   0.606  1.00  0.00           O  
HETATM   50  C34 UNL     1      12.330   0.161   0.023  1.00  0.00           C  
HETATM   51  O17 UNL     1      13.403  -0.587  -0.479  1.00  0.00           O  
HETATM   52  C35 UNL     1      11.041  -0.323  -0.023  1.00  0.00           C  
HETATM   53  C36 UNL     1       3.616  -0.541  -0.550  1.00  0.00           C  
HETATM   54  O18 UNL     1       3.821  -0.765  -1.898  1.00  0.00           O  
HETATM   55  C37 UNL     1       2.179  -0.763  -0.215  1.00  0.00           C  
HETATM   56  O19 UNL     1       1.771  -1.987  -0.729  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.320  -2.116   1.591  1.00  0.00           C  
HETATM   58  O20 UNL     1      -2.358  -2.333   2.559  1.00  0.00           O  
HETATM   59  C39 UNL     1      -1.516  -3.022   0.439  1.00  0.00           C  
HETATM   60  O21 UNL     1      -0.441  -3.920   0.274  1.00  0.00           O  
HETATM   61  C40 UNL     1      -1.890  -2.353  -0.817  1.00  0.00           C  
HETATM   62  O22 UNL     1      -2.813  -3.105  -1.572  1.00  0.00           O  
HETATM   63  C41 UNL     1      -2.792   1.389  -5.762  1.00  0.00           C  
HETATM   64  C42 UNL     1      -2.100   0.924  -6.837  1.00  0.00           C  
HETATM   65  C43 UNL     1      -1.394  -0.258  -6.810  1.00  0.00           C  
HETATM   66  O23 UNL     1      -0.694  -0.722  -7.913  1.00  0.00           O  
HETATM   67  H1  UNL     1       0.520  -3.204  -4.204  1.00  0.00           H  
HETATM   68  H2  UNL     1      -1.205  -3.004  -3.746  1.00  0.00           H  
HETATM   69  H3  UNL     1      -0.778  -4.131  -5.027  1.00  0.00           H  
HETATM   70  H4  UNL     1      -2.061  -1.167  -3.666  1.00  0.00           H  
HETATM   71  H5  UNL     1      -5.944   4.150  -3.949  1.00  0.00           H  
HETATM   72  H6  UNL     1      -8.449   5.365  -2.484  1.00  0.00           H  
HETATM   73  H7  UNL     1      -7.111   4.394   0.163  1.00  0.00           H  
HETATM   74  H8  UNL     1      -4.693   1.037   2.124  1.00  0.00           H  
HETATM   75  H9  UNL     1      -5.792  -0.578   2.763  1.00  0.00           H  
HETATM   76  H10 UNL     1      -8.273  -0.658   3.175  1.00  0.00           H  
HETATM   77  H11 UNL     1      -7.333  -1.279   4.554  1.00  0.00           H  
HETATM   78  H12 UNL     1      -9.001   0.894   4.395  1.00  0.00           H  
HETATM   79  H13 UNL     1      -5.721   0.327   5.411  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.212  -0.834   3.891  1.00  0.00           H  
HETATM   81  H15 UNL     1      -4.462   2.435   5.265  1.00  0.00           H  
HETATM   82  H16 UNL     1      -6.473   3.601   4.917  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.422   3.814   3.158  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.068   2.176   3.534  1.00  0.00           H  
HETATM   85  H19 UNL     1      -4.040   0.888  -0.101  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.248  -0.877   0.051  1.00  0.00           H  
HETATM   87  H21 UNL     1      -2.234  -0.250   1.731  1.00  0.00           H  
HETATM   88  H22 UNL     1      -0.083  -0.357   3.179  1.00  0.00           H  
HETATM   89  H23 UNL     1      -0.662   1.124   2.444  1.00  0.00           H  
HETATM   90  H24 UNL     1       1.638  -1.709   1.583  1.00  0.00           H  
HETATM   91  H25 UNL     1       3.232  -2.450   1.773  1.00  0.00           H  
HETATM   92  H26 UNL     1       4.451  -2.093   3.640  1.00  0.00           H  
HETATM   93  H27 UNL     1       5.655  -2.556   2.386  1.00  0.00           H  
HETATM   94  H28 UNL     1       5.593  -0.852   2.897  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.360  -2.487  -0.209  1.00  0.00           H  
HETATM   96  H30 UNL     1       9.046  -1.910  -0.509  1.00  0.00           H  
HETATM   97  H31 UNL     1       7.824   0.492   0.790  1.00  0.00           H  
HETATM   98  H32 UNL     1       9.413   2.236   1.409  1.00  0.00           H  
HETATM   99  H33 UNL     1      11.746   3.122   1.498  1.00  0.00           H  
HETATM  100  H34 UNL     1      14.097   2.750   0.991  1.00  0.00           H  
HETATM  101  H35 UNL     1      13.192  -1.505  -0.882  1.00  0.00           H  
HETATM  102  H36 UNL     1      10.926  -1.310  -0.469  1.00  0.00           H  
HETATM  103  H37 UNL     1       3.934   0.514  -0.347  1.00  0.00           H  
HETATM  104  H38 UNL     1       3.084  -1.225  -2.357  1.00  0.00           H  
HETATM  105  H39 UNL     1       1.587   0.027  -0.747  1.00  0.00           H  
HETATM  106  H40 UNL     1       1.337  -1.876  -1.619  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.402  -2.479   2.146  1.00  0.00           H  
HETATM  108  H42 UNL     1      -2.139  -3.113   3.122  1.00  0.00           H  
HETATM  109  H43 UNL     1      -2.384  -3.715   0.702  1.00  0.00           H  
HETATM  110  H44 UNL     1      -0.175  -3.938  -0.689  1.00  0.00           H  
HETATM  111  H45 UNL     1      -1.002  -2.262  -1.529  1.00  0.00           H  
HETATM  112  H46 UNL     1      -2.500  -4.038  -1.642  1.00  0.00           H  
HETATM  113  H47 UNL     1      -3.346   2.306  -5.767  1.00  0.00           H  
HETATM  114  H48 UNL     1      -2.075   1.485  -7.784  1.00  0.00           H  
HETATM  115  H49 UNL     1      -0.199  -1.599  -7.840  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   63   63
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   13   73
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   74
CONECT   16   17
CONECT   17   18   20   75
CONECT   18   19   76   77
CONECT   19   78
CONECT   20   21   22   79
CONECT   21   80
CONECT   22   23   24   81
CONECT   23   82
CONECT   24   25   83
CONECT   25   84
CONECT   26   27
CONECT   27   28   28   85
CONECT   28   29
CONECT   29   30
CONECT   30   31   61   86
CONECT   31   32
CONECT   32   33   57   87
CONECT   33   34   88   89
CONECT   34   35
CONECT   35   36   55   90
CONECT   36   37
CONECT   37   38   39   91
CONECT   38   92   93   94
CONECT   39   40   53   95
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44   96
CONECT   44   45   97
CONECT   45   46   46   52
CONECT   46   47   98
CONECT   47   48   48   99
CONECT   48   49   50
CONECT   49  100
CONECT   50   51   52   52
CONECT   51  101
CONECT   52  102
CONECT   53   54   55  103
CONECT   54  104
CONECT   55   56  105
CONECT   56  106
CONECT   57   58   59  107
CONECT   58  108
CONECT   59   60   61  109
CONECT   60  110
CONECT   61   62  111
CONECT   62  112
CONECT   63   64  113
CONECT   64   65   65  114
CONECT   65   66
CONECT   66  115
END

HMDB0301898
     RDKit          3D
Peonidin 3-caffeoyl-rutinoside 5-glucoside
115121  0  0  0  0  0  0  0  0999 V2000
   -0.5319   -3.1038   -4.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -2.1780   -5.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.0089   -5.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.5147   -4.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.6441   -4.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.1698   -3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    2.2075   -3.6454 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.0369    2.7431   -2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    3.8164   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    4.4047   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    5.4865   -2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    3.9448   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    2.8599   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    2.4241    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    1.9086    2.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6097    1.3357    2.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795    0.2014    3.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5370   -0.3631    3.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    0.5482    4.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.6727    4.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0465    0.0921    4.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    2.1832    4.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4674    2.6132    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    2.8427    3.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5392    2.9014    3.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    2.3074   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.2541   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.6949   -2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.3277   -1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.9562   -0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2836   -0.2624    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.6783    1.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2098    0.1257    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.2127    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.6792    1.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1502   -0.4439    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.5705    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -1.7561    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.4975    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8103   -1.0490    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -1.7470   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -2.8709   -0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -1.2730   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -0.1264    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    0.4035    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530    1.6503    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294    2.1594    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661    1.3867    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8570    1.8571    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    0.1607    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1987   -1.5986   -7.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉O₂₃

Average Molecular Weight

933.8354

Monoisotopic Molecular Weight

933.266462874

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,28-,29-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1

InChI Key

SCVFLLBHUQLDKD-NWPQTXLWSA-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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Oxane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301898)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	-0.15	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	227.28 m³·mol⁻¹	ChemAxon
Polarizability	91.07 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
AllCCS	[M+H]+	278.424	32859911
AllCCS	[M+H-H2O]+	278.879	32859911
AllCCS	[M+Na]+	277.811	32859911
AllCCS	[M+NH4]+	277.954	32859911
AllCCS	[M-H]-	268.552	32859911
AllCCS	[M+Na-2H]-	273.833	32859911
AllCCS	[M+HCOO]-	279.637	32859911
DeepCCS	[M+H]+	279.524	30932474
DeepCCS	[M-H]-	277.8	30932474
DeepCCS	[M-2H]-	311.833	30932474
DeepCCS	[M+Na]+	285.71	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 10V, Positive-QTOF	splash10-001i-0100000009-7d8a7c790fea2a55984a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 20V, Positive-QTOF	splash10-006x-0200000009-c5d153921d0396bb6414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 40V, Positive-QTOF	splash10-03dm-5900000103-526072b7f520b4589034	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 10V, Negative-QTOF	splash10-001i-1100000009-95cb0011abf93c22d47a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 20V, Negative-QTOF	splash10-001r-3500000009-f1b9929a778766b66409	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-caffeoyl-rutinoside 5-glucoside 40V, Negative-QTOF	splash10-0596-9200100001-fcb6c4e24d32d1945ce0	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001588

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

157009778

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Peonidin 3-caffeoyl-rutinoside 5-glucoside (HMDB0301898)

MOL for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

3D MOL for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

3D SDF for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

3D-SDF for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

PDB for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

3D PDB for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

SMILES for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

INCHI for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

Structure for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

3D Structure for HMDB0301898 (Peonidin 3-caffeoyl-rutinoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra