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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:27:13 UTC

Update Date

2021-09-23 03:27:13 UTC

HMDB ID

HMDB0301897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peonidin 3-feruloyl-diglucoside 5-glucoside

Description

Peonidin 3-feruloyl-diglucoside 5-glucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Peonidin 3-feruloyl-diglucoside 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-feruloyl-diglucoside 5-glucoside can be found in sweet potato, which makes peonidin 3-feruloyl-diglucoside 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          

 68 74  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
    0.4418   -8.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -8.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -9.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418  -10.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -9.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -8.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418  -10.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871  -10.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -7.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -7.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -6.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -6.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -6.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -3.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1543   -2.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418   -1.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9168   -1.7310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5043   -2.4455    0.0000 C   0  0  2  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
    2.5043   -1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -3.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563  -11.3804    0.0000 C   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 62  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
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 29 54  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  1  0  0  0
 60 63  1  6  0  0  0
 57 64  1  1  0  0  0
 58 65  1  6  0  0  0
 59 66  1  1  0  0  0
 64 67  1  0  0  0  0
 49 68  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301897
     RDKit          3D
Peonidin 3-feruloyl-diglucoside 5-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
    0.1051    9.5832    7.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    9.5999    5.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    8.5368    4.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    7.3866    5.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    6.3377    4.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    6.3876    3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    5.2601    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    5.1943    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    3.9695    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    3.9233   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    2.8946    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    1.6736    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.8690   -0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8408    0.7098    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.2968    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2212   -1.2891    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.4388    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -3.4734    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -4.6796    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -5.7073   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -5.5846   -1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -5.2757   -2.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0263   -5.7760   -3.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -4.9438   -4.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8190   -5.1134   -4.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -4.8012   -3.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -5.3173   -5.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1110   -4.2688   -5.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -6.2919   -4.8471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9788   -7.5322   -4.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -5.7620   -3.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0623   -4.7009   -3.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -6.9091    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -7.0743    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -8.2614    2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141   -6.0360    2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -4.8259    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -3.8580    3.0349 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.8513   -2.6541    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -1.6776    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.1467    5.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.3186    6.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.0488    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.9146    7.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.5519    4.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.9288    4.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    2.4765    3.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.3153    3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.7089   -1.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1644    0.3708   -2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.0004   -3.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9023    0.8005   -2.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    2.0047   -3.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3300    3.0620   -2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    4.3245   -3.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.0923   -4.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2542    2.8788   -5.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.6835   -5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0358    0.6060   -6.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -0.0405   -4.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3280   -1.3471   -5.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.1274   -1.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9813   -2.5108   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.5003   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0122   -0.4484   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    7.5569    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    8.5979    3.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    9.7747    2.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   10.6002    7.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    8.8871    7.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    9.2030    7.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    7.3359    6.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    5.4402    5.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    4.3777    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    6.0311    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    1.8065    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    1.0655    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.3791   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.1882   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -3.3583   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -4.1567   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -3.8954   -3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -4.3438   -5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -6.1101   -4.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -4.2307   -3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -5.8342   -6.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4907   -3.2461    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.7152    7.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.9064    6.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3835    1.9641    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1215   -1.0917   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.3466   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.7714   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48101  1  0
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 60112  1  1
 61113  1  0
 62114  1  6
 63115  1  0
 64116  1  1
 65117  1  0
 66118  1  0
 68119  1  0
M  CHG  1  38   1
M  END


  Mrv0541 02241212262D          

 68 74  0  0  0  0            999 V2000
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 64 67  1  0  0  0  0
 49 68  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301897

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(OC)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O24/c1-59-23-7-3-17(9-22(23)49)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-24(62-40(27)18-5-6-21(48)26(10-18)60-2)11-19(47)12-25(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49)/p+1/b8-4+/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1

> <INCHI_KEY>
UQSLQWFUWYJIMM-AEGWHFIMSA-O

> <FORMULA>
C44H51O24

> <MOLECULAR_WEIGHT>
963.8613

> <EXACT_MASS>
963.27702756

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
94.08972032145243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.2003000000000044

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.38302613929949

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661194078615713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399

> <JCHEM_POLAR_SURFACE_AREA>
376.27000000000004

> <JCHEM_REFRACTIVITY>
233.30930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301897
     RDKit          3D
Peonidin 3-feruloyl-diglucoside 5-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
    0.1051    9.5832    7.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    9.5999    5.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  38   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
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HETATM   47  C   UNK     0       2.158 -18.163   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.158 -16.623   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.825 -20.473   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.843 -18.933   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.825 -14.313   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.509 -13.543   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.509 -12.003   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.825 -11.233   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.843 -11.233   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.445  -5.899   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.985  -5.899   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.755  -4.565   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.985  -3.231   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.445  -3.231   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.675  -4.565   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.135  -4.565   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.675  -1.898   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.755  -7.232   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.295  -4.565   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.755  -1.897   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.295  -7.232   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.158 -21.243   0.000  0.00  0.00           C+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   62                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   54                                                       
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   44   48   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46   68                                                       
CONECT   50   45                                                            
CONECT   51   43   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   29                                                       
CONECT   55   53                                                            
CONECT   56   57   61                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   66                                                  
CONECT   60   59   61   63                                                  
CONECT   61   56   60   62                                                  
CONECT   62   26   61                                                       
CONECT   63   60                                                            
CONECT   64   57   67                                                       
CONECT   65   58                                                            
CONECT   66   59                                                            
CONECT   67   64                                                            
CONECT   68   49                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

COMPND    HMDB0301897
HETATM    1  C1  UNL     1       0.105   9.583   7.094  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.164   9.600   5.680  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.275   8.537   4.903  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.799   7.387   5.432  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.231   6.338   4.646  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.159   6.388   3.254  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.610   5.260   2.463  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.609   5.194   1.140  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.097   3.970   0.465  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.102   3.923  -0.765  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.536   2.895   1.192  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.018   1.674   0.780  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.038   0.869  -0.088  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.841   0.710   0.539  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.057  -0.297   0.042  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.221  -1.289   0.907  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.653  -2.439   1.327  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.926  -3.473   0.417  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.379  -4.680   0.857  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.640  -5.707  -0.064  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.462  -5.585  -1.335  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.235  -5.276  -2.584  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.026  -5.776  -3.060  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.346  -4.944  -4.153  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.819  -5.113  -4.510  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.618  -4.801  -3.412  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.530  -5.317  -5.328  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.111  -4.269  -5.978  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.587  -6.292  -4.847  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.979  -7.532  -4.681  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.237  -5.762  -3.614  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.062  -4.701  -3.943  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.107  -6.909   0.529  1.00  0.00           C  
HETATM   34  C23 UNL     1       2.290  -7.074   1.856  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.756  -8.261   2.435  1.00  0.00           O  
HETATM   36  C24 UNL     1       2.014  -6.036   2.708  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.553  -4.826   2.215  1.00  0.00           C  
HETATM   38  O13 UNL     1       1.295  -3.858   3.035  1.00  0.00           O1+
HETATM   39  C26 UNL     1       0.851  -2.654   2.700  1.00  0.00           C  
HETATM   40  C27 UNL     1       0.608  -1.678   3.742  1.00  0.00           C  
HETATM   41  C28 UNL     1       0.472  -2.147   5.045  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.319  -1.319   6.129  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.290   0.049   5.975  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.132   0.915   7.052  1.00  0.00           O  
HETATM   45  C31 UNL     1       0.423   0.552   4.697  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.400   1.929   4.570  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.559   2.477   3.273  1.00  0.00           C  
HETATM   48  C33 UNL     1       0.578  -0.315   3.609  1.00  0.00           C  
HETATM   49  C34 UNL     1      -0.442  -0.709  -1.387  1.00  0.00           C  
HETATM   50  O16 UNL     1      -0.164   0.371  -2.267  1.00  0.00           O  
HETATM   51  C35 UNL     1       0.839   0.000  -3.188  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.902   0.801  -2.991  1.00  0.00           O  
HETATM   53  C36 UNL     1       2.062   2.005  -3.543  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.330   3.062  -2.699  1.00  0.00           C  
HETATM   55  O18 UNL     1       1.502   4.324  -3.250  1.00  0.00           O  
HETATM   56  C38 UNL     1       1.464   2.092  -4.924  1.00  0.00           C  
HETATM   57  O19 UNL     1       2.254   2.879  -5.737  1.00  0.00           O  
HETATM   58  C39 UNL     1       1.375   0.684  -5.469  1.00  0.00           C  
HETATM   59  O20 UNL     1       1.036   0.606  -6.796  1.00  0.00           O  
HETATM   60  C40 UNL     1       0.334  -0.040  -4.611  1.00  0.00           C  
HETATM   61  O21 UNL     1       0.328  -1.347  -5.125  1.00  0.00           O  
HETATM   62  C41 UNL     1      -1.861  -1.127  -1.472  1.00  0.00           C  
HETATM   63  O22 UNL     1      -1.981  -2.511  -1.442  1.00  0.00           O  
HETATM   64  C42 UNL     1      -2.667  -0.500  -0.345  1.00  0.00           C  
HETATM   65  O23 UNL     1      -4.012  -0.448  -0.606  1.00  0.00           O  
HETATM   66  C43 UNL     1      -0.628   7.557   2.726  1.00  0.00           C  
HETATM   67  C44 UNL     1      -0.199   8.598   3.513  1.00  0.00           C  
HETATM   68  O24 UNL     1       0.334   9.775   2.972  1.00  0.00           O  
HETATM   69  H1  UNL     1       0.156  10.600   7.523  1.00  0.00           H  
HETATM   70  H2  UNL     1       0.824   8.887   7.547  1.00  0.00           H  
HETATM   71  H3  UNL     1      -0.921   9.203   7.359  1.00  0.00           H  
HETATM   72  H4  UNL     1      -0.859   7.336   6.527  1.00  0.00           H  
HETATM   73  H5  UNL     1      -1.643   5.440   5.116  1.00  0.00           H  
HETATM   74  H6  UNL     1      -1.982   4.378   2.971  1.00  0.00           H  
HETATM   75  H7  UNL     1      -1.258   6.031   0.579  1.00  0.00           H  
HETATM   76  H8  UNL     1      -3.969   1.806   0.211  1.00  0.00           H  
HETATM   77  H9  UNL     1      -3.233   1.066   1.680  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.001   1.379  -1.061  1.00  0.00           H  
HETATM   79  H11 UNL     1       0.980   0.188  -0.204  1.00  0.00           H  
HETATM   80  H12 UNL     1       0.786  -3.358  -0.636  1.00  0.00           H  
HETATM   81  H13 UNL     1       1.095  -4.157  -2.742  1.00  0.00           H  
HETATM   82  H14 UNL     1      -0.155  -3.895  -3.896  1.00  0.00           H  
HETATM   83  H15 UNL     1      -2.077  -4.344  -5.282  1.00  0.00           H  
HETATM   84  H16 UNL     1      -2.076  -6.110  -4.861  1.00  0.00           H  
HETATM   85  H17 UNL     1      -3.381  -4.231  -3.659  1.00  0.00           H  
HETATM   86  H18 UNL     1      -0.135  -5.834  -6.083  1.00  0.00           H  
HETATM   87  H19 UNL     1       1.164  -4.311  -6.947  1.00  0.00           H  
HETATM   88  H20 UNL     1       2.321  -6.410  -5.676  1.00  0.00           H  
HETATM   89  H21 UNL     1       0.198  -7.553  -5.316  1.00  0.00           H  
HETATM   90  H22 UNL     1       2.847  -6.582  -3.150  1.00  0.00           H  
HETATM   91  H23 UNL     1       3.559  -4.329  -3.170  1.00  0.00           H  
HETATM   92  H24 UNL     1       2.315  -7.708  -0.163  1.00  0.00           H  
HETATM   93  H25 UNL     1       2.195  -9.014   2.746  1.00  0.00           H  
HETATM   94  H26 UNL     1       2.142  -6.121   3.760  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.491  -3.246   5.183  1.00  0.00           H  
HETATM   96  H28 UNL     1       0.217  -1.715   7.124  1.00  0.00           H  
HETATM   97  H29 UNL     1       0.103   1.906   6.882  1.00  0.00           H  
HETATM   98  H30 UNL     1      -0.376   2.302   2.715  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.823   3.572   3.368  1.00  0.00           H  
HETATM  100  H32 UNL     1       1.383   1.964   2.695  1.00  0.00           H  
HETATM  101  H33 UNL     1       0.694   0.119   2.652  1.00  0.00           H  
HETATM  102  H34 UNL     1       0.217  -1.515  -1.686  1.00  0.00           H  
HETATM  103  H35 UNL     1       1.122  -1.092  -2.972  1.00  0.00           H  
HETATM  104  H36 UNL     1       3.144   2.347  -3.569  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.244   2.771  -2.642  1.00  0.00           H  
HETATM  106  H38 UNL     1       1.727   3.045  -1.682  1.00  0.00           H  
HETATM  107  H39 UNL     1       1.210   4.969  -2.561  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.422   2.480  -4.817  1.00  0.00           H  
HETATM  109  H41 UNL     1       3.059   3.148  -5.260  1.00  0.00           H  
HETATM  110  H42 UNL     1       2.341   0.168  -5.277  1.00  0.00           H  
HETATM  111  H43 UNL     1       1.804   0.974  -7.327  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.668   0.351  -4.710  1.00  0.00           H  
HETATM  113  H45 UNL     1       1.200  -1.805  -4.871  1.00  0.00           H  
HETATM  114  H46 UNL     1      -2.300  -0.773  -2.424  1.00  0.00           H  
HETATM  115  H47 UNL     1      -2.050  -2.786  -0.495  1.00  0.00           H  
HETATM  116  H48 UNL     1      -2.493  -1.105   0.562  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.302  -1.142  -1.281  1.00  0.00           H  
HETATM  118  H50 UNL     1      -0.569   7.610   1.645  1.00  0.00           H  
HETATM  119  H51 UNL     1       0.388   9.832   1.968  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6    6   73
CONECT    6    7   66
CONECT    7    8    8   74
CONECT    8    9   75
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   76   77
CONECT   13   14   64   78
CONECT   14   15
CONECT   15   16   49   79
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   80
CONECT   19   20   20   37
CONECT   20   21   33
CONECT   21   22
CONECT   22   23   31   81
CONECT   23   24
CONECT   24   25   27   82
CONECT   25   26   83   84
CONECT   26   85
CONECT   27   28   29   86
CONECT   28   87
CONECT   29   30   31   88
CONECT   30   89
CONECT   31   32   90
CONECT   32   91
CONECT   33   34   34   92
CONECT   34   35   36
CONECT   35   93
CONECT   36   37   37   94
CONECT   37   38
CONECT   38   39   39
CONECT   39   40
CONECT   40   41   41   48
CONECT   41   42   95
CONECT   42   43   43   96
CONECT   43   44   45
CONECT   44   97
CONECT   45   46   48   48
CONECT   46   47
CONECT   47   98   99  100
CONECT   48  101
CONECT   49   50   62  102
CONECT   50   51
CONECT   51   52   60  103
CONECT   52   53
CONECT   53   54   56  104
CONECT   54   55  105  106
CONECT   55  107
CONECT   56   57   58  108
CONECT   57  109
CONECT   58   59   60  110
CONECT   59  111
CONECT   60   61  112
CONECT   61  113
CONECT   62   63   64  114
CONECT   63  115
CONECT   64   65  116
CONECT   65  117
CONECT   66   67   67  118
CONECT   67   68
CONECT   68  119
END

HMDB0301897
     RDKit          3D
Peonidin 3-feruloyl-diglucoside 5-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
    0.1051    9.5832    7.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    9.5999    5.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    8.5368    4.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    7.3866    5.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    6.3377    4.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    6.3876    3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    5.2601    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    5.1943    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    3.9695    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    3.9233   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    2.8946    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    1.6736    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.8690   -0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8408    0.7098    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.2968    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2212   -1.2891    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.4388    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -3.4734    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -4.6796    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -5.7073   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3884    9.8316    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  38   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₅₁O₂₄

Average Molecular Weight

963.8613

Monoisotopic Molecular Weight

963.27702756

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(OC)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C44H50O24/c1-59-23-7-3-17(9-22(23)49)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-24(62-40(27)18-5-6-21(48)26(10-18)60-2)11-19(47)12-25(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49)/p+1/b8-4+/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1

InChI Key

UQSLQWFUWYJIMM-AEGWHFIMSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Methoxybenzene
Styrene
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sweet potato (FooDB: FOOD00092)

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	1.33	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	376.27 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	233.31 m³·mol⁻¹	ChemAxon
Polarizability	94.09 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]+	283.697	32859911
AllCCS	[M+H-H2O]+	284.186	32859911
AllCCS	[M+Na]+	283.042	32859911
AllCCS	[M+NH4]+	283.195	32859911
AllCCS	[M-H]-	270.853	32859911
AllCCS	[M+Na-2H]-	276.22	32859911
AllCCS	[M+HCOO]-	282.112	32859911
DeepCCS	[M+H]+	286.142	30932474
DeepCCS	[M-H]-	284.418	30932474
DeepCCS	[M-2H]-	318.449	30932474
DeepCCS	[M+Na]+	292.449	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-feruloyl-diglucoside 5-glucoside 10V, Positive-QTOF	splash10-03di-0100000009-74725b2076b23f9e6499	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-feruloyl-diglucoside 5-glucoside 20V, Positive-QTOF	splash10-0fk9-0200000009-f676a79cd4e119a5c155	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-feruloyl-diglucoside 5-glucoside 40V, Positive-QTOF	splash10-03dj-5900000013-ba6869a4655676dcf669	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-feruloyl-diglucoside 5-glucoside 10V, Negative-QTOF	splash10-03di-1200000009-e17894790667911dd5da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-feruloyl-diglucoside 5-glucoside 20V, Negative-QTOF	splash10-0400-5800000009-fe2f50f24b0c482cbbf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-feruloyl-diglucoside 5-glucoside 40V, Negative-QTOF	splash10-002f-9510000000-070498e9d1d31821c716	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

FDB001587

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

Not Available

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-feruloyl-diglucoside 5-glucoside (HMDB0301897)

MOL for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

3D MOL for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

3D SDF for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

3D-SDF for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

PDB for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

3D PDB for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

SMILES for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

INCHI for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

Structure for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

3D Structure for HMDB0301897 (Peonidin 3-feruloyl-diglucoside 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra