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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:26:08 UTC

Update Date

2021-09-23 03:26:08 UTC

HMDB ID

HMDB0301895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin acetyl 3,5-diglucoside

Description

Peonidin acetyl 3,5-diglucoside 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 acetyl 3,5-diglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin acetyl 3,5-diglucoside can be found in common grape, which makes peonidin acetyl 3,5-diglucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212262D          

 47 51  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
    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
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 O   0  0  0  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
  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 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 43  1  6  0  0  0
 27 28  1  1  0  0  0
 37 18  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  1  0  0  0
 34 40  1  6  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
 29 47  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301895
     RDKit          3D
Peonidin acetyl 3,5-diglucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
    1.9235    7.6805   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    7.7130   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    6.5112   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    5.3148   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1004   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    2.9027   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0374   -0.6523 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.8088    2.0972   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.3722   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.3583   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.6421   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0526   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.2464   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.4652   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.7918   -0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2041   -3.5609    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -4.7598    0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2719   -5.4824    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -6.7196    2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -4.7575    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4034   -5.8291    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -3.4916    2.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5265   -2.4930    2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -3.2225    0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9507   -4.4796    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.8074   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.5772   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.6247   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.4116    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1696    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6536    0.1547   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.5547   -0.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5712   -0.3445   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.0357   -2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -2.4111   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -3.1491   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -3.0890   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.0460    0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7981   -0.8048    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.2896    1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8907    1.6699    1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.2063    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5727   -1.6385    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.1644   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    5.3496   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    6.5476   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    7.7223   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    7.1366   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    8.7071   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    7.1571    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    5.3881   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.3925   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.5901   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -0.6837   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -3.1076   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -5.4833    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.8922    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -5.5865    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -6.7861    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.8808    3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -5.6547    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.6271    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -2.8573    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.5662    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -4.3909   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.4363    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.6761   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -1.6188   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.7092   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.7337   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -2.4119   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -3.7377   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -3.7898   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.0209   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -0.4247   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1904    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.0980    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.0815    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.9307    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    3.2807   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    5.3732   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    7.6988   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 28  6  1  0
 42 30  1  0
 26  8  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  6
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  1
 23 63  1  0
 24 64  1  1
 25 65  1  0
 27 66  1  0
 30 67  1  6
 32 68  1  1
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  6
 39 75  1  0
 40 76  1  1
 41 77  1  0
 42 78  1  1
 43 79  1  0
 44 80  1  0
 45 81  1  0
 47 82  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02241212262D          

 47 51  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
    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
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 O   0  0  0  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
  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 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 43  1  6  0  0  0
 27 28  1  1  0  0  0
 37 18  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  1  0  0  0
 34 40  1  6  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
 29 47  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301895

> <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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

> <INCHI_KEY>
KOJLDSZARRTMAS-FYBHVKCMSA-O

> <FORMULA>
C30H35O17

> <MOLECULAR_WEIGHT>
667.5887

> <EXACT_MASS>
667.187424694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29188468428923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)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>
0.64

> <JCHEM_LOGP>
-1.815500000000001

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.398774972152655

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661496503691934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
267.65999999999997

> <JCHEM_REFRACTIVITY>
162.03570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)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

$$$$

HMDB0301895
     RDKit          3D
Peonidin acetyl 3,5-diglucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
    1.9235    7.6805   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    7.7130   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    6.5112   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    5.3148   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1004   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    2.9027   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0374   -0.6523 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.8088    2.0972   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.3722   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.3583   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.6421   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0526   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.2464   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.4652   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.7918   -0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2041   -3.5609    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -4.7598    0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2719   -5.4824    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -6.7196    2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -4.7575    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4034   -5.8291    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -3.4916    2.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5265   -2.4930    2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -3.2225    0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9507   -4.4796    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.8074   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.5772   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.6247   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.4116    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1696    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6536    0.1547   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.5547   -0.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5712   -0.3445   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.0357   -2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -2.4111   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -3.1491   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -3.0890   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.0460    0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7981   -0.8048    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.2896    1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8907    1.6699    1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.2063    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5727   -1.6385    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.1644   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    5.3496   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    6.5476   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    7.7223   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    7.1366   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    8.7071   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    7.1571    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    5.3881   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.3925   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.5901   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -0.6837   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -3.1076   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -5.4833    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.8922    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -5.5865    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -6.7861    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.8808    3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -5.6547    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.6271    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -2.8573    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.5662    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -4.3909   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.4363    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.6761   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -1.6188   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.7092   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.7337   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -2.4119   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -3.7377   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -3.7898   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.0209   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -0.4247   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1904    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.0980    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.0815    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.9307    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    3.2807   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    5.3732   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    7.6988   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 28  6  1  0
 42 30  1  0
 26  8  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  6
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  1
 23 63  1  0
 24 64  1  1
 25 65  1  0
 27 66  1  0
 30 67  1  6
 32 68  1  1
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  6
 39 75  1  0
 40 76  1  1
 41 77  1  0
 42 78  1  1
 43 79  1  0
 44 80  1  0
 45 81  1  0
 47 82  1  0
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                                  
HETATM    1  C   UNK     0      -5.280  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.614  -2.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.614  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.946  -3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946  -2.255   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.613  -1.485   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -2.613  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.279  -3.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.279  -2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.055  -1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.388   0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.055   0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.388  -2.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.722  -1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.722   0.055   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.947  -1.485   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.280  -6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.388   2.365   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.722   3.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.056   0.825   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.055  -7.232   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.825  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365  -8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.135  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365  -5.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.825  -5.899   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.055  -4.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.055  -9.900   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.135  -9.900   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.675  -7.232   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.947  -6.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.281  -6.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.281  -8.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.947  -9.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.614  -8.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.614  -6.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.280  -9.185   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.615  -6.105   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.615  -9.185   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.947 -10.725   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.948  -6.875   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.135  -4.565   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.819 -12.210   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.485 -11.440   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.152 -12.210   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.485  -9.900   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   37                                                       
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   43                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   47                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   18   32   36                                                  
CONECT   38   36                                                            
CONECT   39   33   42                                                       
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   39                                                            
CONECT   43   26                                                            
CONECT   44   45                                                            
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   29   45                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0301895
HETATM    1  C1  UNL     1       1.924   7.681  -0.846  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.536   7.713  -0.945  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.212   6.511  -0.815  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.481   5.315  -0.656  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.193   4.100  -0.520  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.617   2.903  -0.439  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.936   3.037  -0.652  1.00  0.00           O1+
HETATM    8  C6  UNL     1       2.809   2.097  -0.627  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.160   2.372  -0.885  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.093   1.358  -0.872  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.452   1.642  -1.135  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.759   0.053  -0.610  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.416  -0.246  -0.344  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.014  -1.465  -0.079  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.243  -2.792  -0.033  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.204  -3.561   0.405  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.548  -4.760   0.943  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.272  -5.482   1.493  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.684  -6.720   2.007  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.476  -4.757   2.123  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.403  -5.829   2.054  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.307  -3.492   2.097  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.527  -2.493   2.647  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.556  -3.223   0.631  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.951  -4.480   0.092  1.00  0.00           O  
HETATM   26  C17 UNL     1       2.467   0.807  -0.364  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.115   0.577  -0.131  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.207   1.625  -0.172  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.149   1.412   0.043  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.797   0.170   0.098  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.654   0.155  -0.997  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.810  -0.555  -0.888  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.571  -0.344  -2.201  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.778  -1.036  -2.280  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.888  -2.411  -2.233  1.00  0.00           C  
HETATM   36  C24 UNL     1      -7.175  -3.149  -2.331  1.00  0.00           C  
HETATM   37  O13 UNL     1      -4.836  -3.089  -2.102  1.00  0.00           O  
HETATM   38  C25 UNL     1      -4.716   0.046   0.177  1.00  0.00           C  
HETATM   39  O14 UNL     1      -5.798  -0.805   0.335  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.929   0.290   1.421  1.00  0.00           C  
HETATM   41  O15 UNL     1      -3.891   1.670   1.685  1.00  0.00           O  
HETATM   42  C27 UNL     1      -2.520  -0.206   1.328  1.00  0.00           C  
HETATM   43  O16 UNL     1      -2.573  -1.639   1.390  1.00  0.00           O  
HETATM   44  C28 UNL     1      -1.542   4.164  -0.550  1.00  0.00           C  
HETATM   45  C29 UNL     1      -2.246   5.350  -0.706  1.00  0.00           C  
HETATM   46  C30 UNL     1      -1.565   6.548  -0.842  1.00  0.00           C  
HETATM   47  O17 UNL     1      -2.283   7.722  -0.998  1.00  0.00           O  
HETATM   48  H1  UNL     1       2.428   7.137  -1.641  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.364   8.707  -0.700  1.00  0.00           H  
HETATM   50  H3  UNL     1       2.172   7.157   0.131  1.00  0.00           H  
HETATM   51  H4  UNL     1       1.559   5.388  -0.644  1.00  0.00           H  
HETATM   52  H5  UNL     1       4.415   3.393  -1.087  1.00  0.00           H  
HETATM   53  H6  UNL     1       6.745   1.590  -2.125  1.00  0.00           H  
HETATM   54  H7  UNL     1       5.544  -0.684  -0.627  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.470  -3.108  -1.126  1.00  0.00           H  
HETATM   56  H9  UNL     1       2.890  -5.483   0.136  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.867  -4.892   2.339  1.00  0.00           H  
HETATM   58  H11 UNL     1       0.539  -5.586   0.699  1.00  0.00           H  
HETATM   59  H12 UNL     1       1.466  -6.786   2.965  1.00  0.00           H  
HETATM   60  H13 UNL     1       2.977  -4.881   3.107  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.100  -5.655   2.752  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.282  -3.627   2.630  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.002  -2.857   3.417  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.390  -2.566   0.515  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.865  -4.391  -0.897  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.830  -0.436   0.084  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.049  -0.676  -0.117  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.603  -1.619  -0.749  1.00  0.00           H  
HETATM   69  H22 UNL     1      -3.898  -0.709  -3.018  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.766   0.734  -2.362  1.00  0.00           H  
HETATM   71  H24 UNL     1      -8.025  -2.412  -2.442  1.00  0.00           H  
HETATM   72  H25 UNL     1      -7.361  -3.738  -1.405  1.00  0.00           H  
HETATM   73  H26 UNL     1      -7.146  -3.790  -3.225  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.120   1.021  -0.242  1.00  0.00           H  
HETATM   75  H28 UNL     1      -6.591  -0.425  -0.126  1.00  0.00           H  
HETATM   76  H29 UNL     1      -4.438  -0.190   2.285  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.534   2.098   0.894  1.00  0.00           H  
HETATM   78  H31 UNL     1      -1.997   0.081   2.269  1.00  0.00           H  
HETATM   79  H32 UNL     1      -1.664  -1.931   1.590  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.135   3.281  -0.467  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.318   5.373  -0.717  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.291   7.699  -0.999  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   44   44
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   52
CONECT   10   11   12   12
CONECT   11   53
CONECT   12   13   54
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   55
CONECT   16   17
CONECT   17   18   20   56
CONECT   18   19   57   58
CONECT   19   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   64
CONECT   25   65
CONECT   26   27
CONECT   27   28   28   66
CONECT   28   29
CONECT   29   30
CONECT   30   31   42   67
CONECT   31   32
CONECT   32   33   38   68
CONECT   33   34   69   70
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   71   72   73
CONECT   38   39   40   74
CONECT   39   75
CONECT   40   41   42   76
CONECT   41   77
CONECT   42   43   78
CONECT   43   79
CONECT   44   45   80
CONECT   45   46   46   81
CONECT   46   47
CONECT   47   82
END

HMDB0301895
     RDKit          3D
Peonidin acetyl 3,5-diglucoside
 82 86  0  0  0  0  0  0  0  0999 V2000
    1.9235    7.6805   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    7.7130   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    6.5112   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    5.3148   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1004   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    2.9027   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0374   -0.6523 O   0  0  0  0  0  3  0  0  0  0  0  0
    2.8088    2.0972   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.3722   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.3583   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.6421   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0526   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.2464   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.4652   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.7918   -0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2041   -3.5609    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -4.7598    0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2719   -5.4824    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -6.7196    2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -4.7575    2.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4034   -5.8291    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -3.4916    2.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5265   -2.4930    2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -3.2225    0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9507   -4.4796    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.8074   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.5772   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.6247   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.4116    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1696    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6536    0.1547   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.5547   -0.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5712   -0.3445   -2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -1.0357   -2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -2.4111   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -3.1491   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -3.0890   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.0460    0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7981   -0.8048    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.2896    1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8907    1.6699    1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.2063    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5727   -1.6385    1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.1644   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    5.3496   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    6.5476   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    7.7223   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    7.1366   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    8.7071   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    7.1571    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    5.3881   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.3925   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.5901   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -0.6837   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -3.1076   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -5.4833    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.8922    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -5.5865    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -6.7861    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.8808    3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -5.6547    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.6271    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -2.8573    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.5662    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -4.3909   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -0.4363    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.6761   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -1.6188   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.7092   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.7337   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -2.4119   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -3.7377   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -3.7898   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.0209   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -0.4247   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.1904    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.0980    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.0815    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -1.9307    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    3.2807   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    5.3732   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    7.6988   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 28  6  1  0
 42 30  1  0
 26  8  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  6
 17 56  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  1
 23 63  1  0
 24 64  1  1
 25 65  1  0
 27 66  1  0
 30 67  1  6
 32 68  1  1
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  6
 39 75  1  0
 40 76  1  1
 41 77  1  0
 42 78  1  1
 43 79  1  0
 44 80  1  0
 45 81  1  0
 47 82  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅O₁₇

Average Molecular Weight

667.5887

Monoisotopic Molecular Weight

667.187424694

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

InChI Key

KOJLDSZARRTMAS-FYBHVKCMSA-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
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301895)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	-1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	267.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.04 m³·mol⁻¹	ChemAxon
Polarizability	64.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	242.844	32859911
AllCCS	[M+H-H2O]+	241.964	32859911
AllCCS	[M+Na]+	243.835	32859911
AllCCS	[M+NH4]+	243.62	32859911
AllCCS	[M-H]-	238.711	32859911
AllCCS	[M+Na-2H]-	241.658	32859911
AllCCS	[M+HCOO]-	245.016	32859911
DeepCCS	[M+H]+	237.582	30932474
DeepCCS	[M-H]-	235.739	30932474
DeepCCS	[M-2H]-	269.774	30932474
DeepCCS	[M+Na]+	243.724	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5859 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1411.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	353.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	450.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	286.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	729.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	279.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1713.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	561.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	198.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	577.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peonidin acetyl 3,5-diglucoside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5472.2	Semi standard non polar	33892256
Peonidin acetyl 3,5-diglucoside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	5471.8	Standard non polar	33892256
Peonidin acetyl 3,5-diglucoside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	7791.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 10V, Positive-QTOF	splash10-014i-1100009000-402b0f7e850add555f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 20V, Positive-QTOF	splash10-014j-2300009000-09c905c4ce3ac349e1f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 40V, Positive-QTOF	splash10-03dl-9600000000-c85e789339975baa64ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 10V, Negative-QTOF	splash10-0aor-9300006000-18f77145512eed621f82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 20V, Negative-QTOF	splash10-0a4i-9100001000-f291cf603897d1627fc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin acetyl 3,5-diglucoside 40V, Negative-QTOF	splash10-0a4i-9000000000-814c2a6792a6bfe4f5d6	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

FDB001585

KNApSAcK ID

Not Available

Chemspider ID

30780066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009776

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 acetyl 3,5-diglucoside (HMDB0301895)

MOL for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

3D MOL for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

3D SDF for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

3D-SDF for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

PDB for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

3D PDB for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

SMILES for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

INCHI for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

Structure for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

3D Structure for HMDB0301895 (Peonidin acetyl 3,5-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra